ChemTEB Pair Classification Datasets
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Chemical Pair Classification Datasets for Evaluating Text Embedding Models
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It is a tetrasaccharide consisting of sucrose having an alpha-D-galactosyl-(1->6)-alpha-D-galactosyl moiety attached at the 6-position of the glucose. It has a role as a plant metabolite and a mouse metabolite. It is a raffinose family oligosaccharide and a tetrasaccharide. It is functionally related to a sucrose and a raffinose. | It is an acyl chloride. It is functionally related to a trifluoroacetic acid. | 0 |
It is a pyruvate ester resultinf grom the formal condensation of the carboxy group of pyruvic acid with the hydroxy group of methanol. It is a pyruvate ester and a methyl ester. It is functionally related to a pyruvic acid. | It is an organic molecular entity. | 0 |
It, also known as ergonovine and sold under the brand names Ergotrate, Ergostat, and Syntometrine among others, is a medication used to cause contractions of the uterus to treat heavy vaginal bleeding after childbirth. It can be used either by mouth, by injection into a muscle, or injection into a vein. It begins working within 15 minutes when taken by mouth and is faster in onset when used by injection. Effects last between 45 and 180 minutes.
Common side effect include high blood pressure, vomiting, seizures, headache, and low blood pressure. Other serious side effects include ergotism. It was originally made from the rye ergot fungus but can also be made from lysergic acid. It is regulated because it can be used to make lysergic acid diethylamide (LSD).
It was discovered in 1932. It is on the World Health Organization's List of Essential Medicines. | It is an aromatic organic compound and an isomer of naphthalene. Naphthalene is colourless, whereas azulene is dark blue. The compound is named after its colour, as "azul" is Spanish for blue. Two terpenoids, vetivazulene (4,8-dimethyl-2-isopropylazulene) and guaiazulene (1,4-dimethyl-7-isopropylazulene), that feature the azulene skeleton are found in nature as constituents of pigments in mushrooms, guaiac wood oil, and some marine invertebrates.
It has a long history, dating back to the 15th century as the azure-blue chromophore obtained by steam distillation of German chamomile. The chromophore was discovered in yarrow and wormwood and named in 1863 by Septimus Piesse. Its structure was first reported by Lavoslav Ružička, followed by its organic synthesis in 1937 by Placidus Plattner. | 0 |
It is a cycloalkane that consists of fourteen carbons each bonded with two hydrogens. It has a role as a plant metabolite and a human metabolite. | It is a pyrazole acaricide and a pyrazole insecticide. It has a role as a mitochondrial NADH:ubiquinone reductase inhibitor. | 0 |
3,4-dihydroxyphenylacetaldehyde is a phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of catechols, an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. | It is the simplest member of the class of flavans that is chromane substituted by a phenyl group at position 2. | 0 |
It is a natural product found in Salvia officinalis, Ocimum labiatum, and other organisms with data available. | It is a diterpenoid. | 1 |
Tryptophan is an alpha-amino acid that is alanine bearing an indol-3-yl substituent at position 3. It has a role as a Daphnia magna metabolite. It is an alpha-amino acid, an aminoalkylindole, a polar amino acid and an aromatic amino acid. It contains a 1H-indol-3-ylmethyl group. It is a conjugate base of a tryptophanium. It is a conjugate acid of a tryptophanate. It is a tautomer of a tryptophan zwitterion. | It is a benzoate ester, formally the result of esterification of 4-aminobenzoic acid with 2-diethylaminoethanol but formed experimentally by reaction of ethyl 4-aminobenzoate with 2-diethylaminoethanol. It has a role as a local anaesthetic, a central nervous system depressant, a peripheral nervous system drug and a drug allergen. It is a benzoate ester, a substituted aniline and a tertiary amino compound. It is functionally related to a 2-diethylaminoethanol and a 4-aminobenzoic acid. It is a conjugate base of a procaine(1+). | 0 |
It is a chlorinated herbicide of the triazine class. It is used to prevent pre-emergence broadleaf weeds in crops such as maize (corn), soybean and sugarcane and on turf, such as golf courses and residential lawns. It's primary manufacturer is Syngenta and it is one of the most widely used herbicides in the United States, Canadian, and Australian agriculture. Its use was banned in the European Union in 2004, when the EU found groundwater levels exceeding the limits set by regulators, and Syngenta could not show that this could be prevented nor that these levels were safe.
At least two significant Canadian farm well studies showed that atrazine was the most common contaminant found. , atrazine was the most commonly detected pesticide contaminating drinking water in the U.S. Studies suggest it is an endocrine disruptor, an agent that can alter the natural hormonal system. However, in 2006 the U.S. Environmental Protection Agency (EPA) had stated that under the Food Quality Protection Act "the risks associated with the pesticide residues pose a reasonable certainty of no harm", and in 2007, the EPA said that atrazine does not adversely affect amphibian sexual development and that no additional testing was warranted. EPAs 2009 review concluded that "the agencys scientific bases for its regulation of atrazine are robust and ensure prevention of exposure levels that could lead to reproductive effects in humans". However, in their 2016 Refined Ecological Risk Assessment for It, it was stated that "it is difficult to make definitive conclusions about the impact of atrazine at a given concentration but multiple studies have reported effects to various endpoints at environmentally-relevant concentrations." EPA started a registration review in 2013.
The EPA's review has been criticized, and the safety of atrazine remains controversial. EPA has however stated that "If at any time EPA determines there are urgent human or environmental risks from atrazine exposure that require prompt attention, we will take appropriate regulatory action, regardless of the status of the registration review process." | It is a tyrosine derivative. | 0 |
It, sold under the brand name Micardis among others, is a medication used to treat high blood pressure, heart failure, and diabetic kidney disease. It is a reasonable initial treatment for high blood pressure. It is taken by mouth. Versions are available as the combination telmisartan/hydrochlorothiazide, telmisartan/cilnidipine and telmisartan/amlodipine.
Common side effects include upper respiratory tract infections, diarrhea, and back pain. Serious side effects may include kidney problems, low blood pressure, and angioedema. Use in pregnancy may harm the baby and use when breastfeeding is not recommended. It is an angiotensin II receptor antagonist and works by blocking the effects of angiotensin II.
It was patented in 1991 and came into medical use in 1999. It is available as a generic medication. In 2021, it was the 217th most commonly prescribed medication in the United States, with more than 1million prescriptions. | It () is an organic compound with the formula CH(OH)(OCH). It is a phenolic compound containing a methoxy functional group. It appears as a viscous colorless oil, although aged or impure samples are often yellowish. It occurs widely in nature and is a common product of the pyrolysis of wood. | 0 |
It is a propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has a role as an insecticide, a herbicide, an antibacterial agent, a fungicide and a plant metabolite. It is a primary allylic alcohol and a propenol. | It is a sesquiterpenoid. | 0 |
It is the simplest (and the only achiral) proteinogenic amino acid, with a hydrogen atom as its side chain. It has a role as a nutraceutical, a hepatoprotective agent, an EC 2.1.2.1 (glycine hydroxymethyltransferase) inhibitor, a NMDA receptor agonist, a micronutrient, a fundamental metabolite and a neurotransmitter. It is an alpha-amino acid, a serine family amino acid and a proteinogenic amino acid. It is a conjugate base of a glycinium. It is a conjugate acid of a glycinate. It is a tautomer of a glycine zwitterion. | It is a monoterpenoid indole alkaloid with formula C21H24N2O3, isolated from several Rauvolfia and Catharanthus species. It is a selective alpha1-adrenoceptor antagonist used for the treatment of high blood pressure. It has a role as an antihypertensive agent, an alpha-adrenergic antagonist and a vasodilator agent. It is a monoterpenoid indole alkaloid, a methyl ester and an organic heteropentacyclic compound. It is a conjugate base of an ajmalicine(1+). | 0 |
It is a chemical precursor to vinblastine.
It is formed through biosynthesis from Tabersonine. | It is a pyranone. | 0 |
It is an aminoalkylpyridine that is pyridine substituted by a 2-(methylamino)ethyl group at position 2. It acts as a histamine agonist and a vasodilator, and is thought to improve the microcirculation of the labyrinth, resulting in reduced endolymphatic pressure. It is used (generally as the hydrochloride or mesylate salt) to reduce the symptoms of vertigo, tinnitus, and hearing loss associated with Meniere's disease. It has a role as a vasodilator agent and a H1-receptor agonist. It is an aminoalkylpyridine and a secondary amino compound. | It or carfentanyl, sold under the brand name Wildnil, is an extremely potent opioid analgesic used in veterinary medicine to anesthetize large animals such as elephants and rhinoceroses. It is typically administered in this context by tranquilizer dart. It has also been used in humans to image opioid receptors. It has additionally been used as a recreational drug, typically by injection, insufflation, or inhalation. Deaths have been reported in association with carfentanil.
Effects and side effects of carfentanil in humans are similar to those of other opioids and include euphoria, relaxation, pain relief, pupil constriction, drowsiness, sedation, slowed heart rate, low blood pressure, lowered body temperature, loss of consciousness, and suppression of breathing. The effects of carfentanil, including overdose, can be reversed by the opioid antagonists naloxone and naltrexone, though higher doses than usual may be necessary compared to other opioids. It is a structural analogue of the synthetic opioid analgesic fentanyl. It acts as an ultrapotent and highly selective agonist of the μ-opioid receptor.
It was first synthesized in 1974 by a team of chemists at Janssen Pharmaceuticals which included Paul Janssen. It was introduced into veterinary medicine in 1986. It is legally controlled in most jurisdictions. | 0 |
It (3-n-butylphthalide or NBP) is one of the chemical constituents in celery oil, along with sedanolide, which is primarily responsible for the aroma and taste of celery.
Studies in animal models suggest that butylphthalide may be useful for the treatment of hypertension and may have neuroprotective effects. In 2002, NBP was approved in China for the treatment of cerebral ischemia.
NBP undergoes extensive metabolism in humans. The major metabolites in human plasma were 3-OH-NBP, 10-OH-NBP, 10-CO-NBP, 11-COOH-NBP. The AUC of metabolites was much larger than that of NBP.
Minor side effects were observed in preclinical and clinical studies. The minor bioactivation pathway of NBP was proved to be mediated via sulfation of 3-OH-NBP. | It is an aminopyrimidine that is pyrimidine-2,4-diamine which is substituted at position 5 by a p-chlorophenyl group and at position 6 by an ethyl group. It is a folic acid antagonist used as an antimalarial or with a sulfonamide to treat toxoplasmosis. It has a role as an antimalarial, an EC 1.5.1.3 (dihydrofolate reductase) inhibitor and an antiprotozoal drug. It is an aminopyrimidine and a member of monochlorobenzenes. | 0 |
It is a common and naturally occurring pyrimidine nucleobase in which the pyrimidine ring is substituted with two oxo groups at positions 2 and 4. Found in RNA, it base pairs with adenine and replaces thymine during DNA transcription. It has a role as a prodrug, a human metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen. It is a pyrimidine nucleobase and a pyrimidone. It is a tautomer of a (4S)-4-hydroxy-3,4-dihydropyrimidin-2(1H)-one. | It () (symbol U or Ura) is one of the four nucleobases in the nucleic acid RNA. The others are adenine (A), cytosine (C), and guanine (G). In RNA, uracil binds to adenine via two hydrogen bonds. In DNA, the uracil nucleobase is replaced by thymine (T). It is a demethylated form of thymine.
It is a common and naturally occurring pyrimidine derivative. The name "uracil" was coined in 1885 by the German chemist Robert Behrend, who was attempting to synthesize derivatives of uric acid. Originally discovered in 1900 by Alberto Ascoli, it was isolated by hydrolysis of yeast nuclein; it was also found in bovine thymus and spleen, herring sperm, and wheat germ. It is a planar, unsaturated compound that has the ability to absorb light.
It that was formed extraterrestrially has been detected in the Murchison meteorite, in a near-Earth asteroid, and possibly on the surface of the moon Titan. It has been synthesized under cold laboratory conditions similar to outer space, from pyrimidine embedded in water ice and exposed to ultraviolet light. | 1 |
It is a guanosine analogue antiviral drug used for the treatment of various herpesvirus infections, most commonly for herpes zoster (shingles). It is a prodrug form of penciclovir with improved oral bioavailability. It is marketed under the trade name Famvir (Novartis).
It was patented in 1983 and approved for medical use in 1994. In 2007, the United States Food and Drug Administration approved the first generic version of famciclovir. Generic tablets are manufactured by TEVA Pharmaceuticals and Mylan Pharmaceuticals. | It is a tertiary amino compound and a dialkylarylamine. | 0 |
Dioctyl hexanedioate is a carboxylic ester. | It is a natural product found in Hydrastis canadensis, Corydalis solida, and other organisms with data available. | 0 |
1-nonene is an alkene that is nonane containing one double bond located at position 1. It has a role as a plant metabolite and a mammalian metabolite. | It is a carbon oxide and a member of allenes. | 0 |
It is a benzodiazepine. | It is a member of the class of 1,2,4-triazines that is 1,2,4-triazin-5(4H)-one substituted by an amino group at position 4, a methyl group at position 3 and a phenyl group at position 6. It has a role as an environmental contaminant, a xenobiotic and a herbicide. | 0 |
It is a benzo[5,6]cyclohepta[1,2-b]pyridine having a 1-methylpiperidin-4-ylidene group at the 11-position. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a benzocycloheptapyridine and a tertiary amine. | N-methyltryptamine is a tryptamine alkaloid and a member of tryptamines. It has a role as a metabolite. It is functionally related to a tryptamine. It is a conjugate base of a N-methyltryptaminium. | 0 |
It is a pyrrolizidine alkaloid. | It is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group has been replaced by a 3,5,6-trichloropyridin-2-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an EC 3.1.1.8 (cholinesterase) inhibitor, an environmental contaminant, a xenobiotic, an acaricide and an insecticide. It is an organic thiophosphate and a chloropyridine. | 0 |
It is a flavanone, a type of flavonoid. It is the O-glucoside of sakuranetin. It can be found in Prunus sp. | It is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It is functionally related to a sakuranetin. | 1 |
It is an amide obtained by formal condensation of the carboxy group of pantothenic acid and the amino group of cysteamine. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a thiol and a member of pantetheines. | It is the cysteamine amide analog of pantothenic acid (vitamin B). The dimer of this compound, pantethine is more commonly known, and is considered to be the most potent form of vitamin B. It is an intermediate in the catabolism of coenzyme A by the body. | 1 |
It, sold under the brand name Prozac, among others, is an antidepressant of the selective serotonin reuptake inhibitor (SSRI) class. It is used for the treatment of major depressive disorder, obsessive–compulsive disorder (OCD), anxiety, bulimia nervosa, panic disorder, and premenstrual dysphoric disorder. It is also approved for treatment of major depressive disorder in adolescents and children 8 years of age and over. It has also been used to treat premature ejaculation. It is taken by mouth.
Common side effects include indigestion, trouble sleeping, sexual dysfunction, loss of appetite, nausea, diarrhea, dry mouth, and rash. Serious side effects include serotonin syndrome, mania, seizures, an increased risk of suicidal behavior in people under 25 years old, and an increased risk of bleeding. Antidepressant discontinuation syndrome is less likely to occur with fluoxetine than with other antidepressants, but it still happens in many cases. It taken during pregnancy is associated with significant increase in congenital heart defects in the newborns. It has been suggested that fluoxetine therapy may be continued during breastfeeding if it was used during pregnancy or if other antidepressants were ineffective.
It was invented by Eli Lilly and Company in 1972, and entered medical use in 1986. It is on the World Health Organization's List of Essential Medicines. It is available as a generic medication. In 2021, it was the 25th most commonly prescribed medication in the United States, with more than 22million prescriptions. Lilly also markets fluoxetine in a fixed-dose combination with olanzapine as olanzapine/fluoxetine (Symbyax). | It is a member of piperidines. | 0 |
It is a flavanone glycoside that is sakuranetin attached to a beta-D-glucopyranosyl residue at position 5 via a glycosidic linkage. It has a role as a plant metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is a flavanone glycoside, a monomethoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It is functionally related to a sakuranetin. | It is an L-leucine derivative that is the amide obtained by formal condensation of the carboxy group of (2S,3S)-3-(ethoxycarbonyl)oxirane-2-carboxylic acid with the amino group of N-(3-methylbutyl)-L-leucinamide. It has a role as a cathepsin B inhibitor and an anticoronaviral agent. It is a L-leucine derivative, a monocarboxylic acid amide, an epoxide and an ethyl ester. | 0 |
It is a natural product found in Camellia sinensis, Raphanus sativus var. sativus, and other organisms with data available. | It is a benzylisoquinoline alkaloid that is isoquinoline substituted by methoxy groups at positions 6 and 7 and a 3,4-dimethoxybenzyl group at position 1. It has been isolated from Papaver somniferum. It has a role as a vasodilator agent and an antispasmodic drug. It is a benzylisoquinoline alkaloid, a member of isoquinolines and a dimethoxybenzene. | 0 |
It () or n-butane is an alkane with the formula CH. It is a highly flammable, colorless, easily liquefied gas that quickly vaporizes at room temperature and pressure. The name butane comes from the root but- (from butyric acid, named after the Greek word for butter) and the suffix -ane. It was discovered in crude petroleum in 1864 by Edmund Ronalds, who was the first to describe its properties, and commercialized by Walter O. Snelling in the early 1910s.
It is one of a group of liquefied petroleum gases (LP gases). The others include propane, propylene, butadiene, butylene, isobutylene, and mixtures thereof. It burns more cleanly than both gasoline and coal. | 2-Propenyl hexanoate is a fatty acid ester. | 0 |
It is a polyphenolic compound found in Pistacia lentiscus. It is also present in the molecule of tannic acid. Digalloyl esters involve either -meta, or -para depside bonds.
Tannase is an enzyme that uses digallate to produce gallic acid. This enzyme can also be used to produce digallic acid from gallotannins. | It is a natural product found in Mandragora autumnalis, Durio zibethinus, and other organisms with data available. | 0 |
It is a saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). It has a role as a plant metabolite. It is a saturated fatty aldehyde, a n-alkanal and a medium-chain fatty aldehyde. | It is a natural product found in Rehmannia glutinosa, Fraxinus americana, and other organisms with data available. | 0 |
It is an N-acylpyrrolidine arising by formal condensation of pyrrolidine with (3S)-3-methyl-4-(morpholin-4-yl)-2,2-diphenylbutanoic acid. An opioid analgesic that is structurally related to methadone, it is more poweful than morphine but shorter acting. It has been used (particularly as the hydrogen tartrate salt) for the treatment of severe pain, but was discontinued in the UK in 2004. It has a role as an opioid analgesic. It is a member of morpholines and a N-acylpyrrolidine. | It is a chemical compound with formula CHNO. It is also called 5-ureidohydantoin or glyoxyldiureide. It is a diureide of glyoxylic acid. It is a major metabolic intermediate in most organisms including animals, plants and bacteria. It is produced from uric acid, which itself is a degradation product of nucleic acids, by action of urate oxidase (uricase). It also occurs as a natural mineral compound (IMA symbol Aan). | 0 |
It is a molecule with mucolytic activity. Structurally it is a thiol derivative characterized by the presence of two thiol groups. These two functional sulfhydryl groups contained in the molecule are released following first-pass metabolism with the conversion of erdosteine into its pharmacologically active metabolite Met-I.
The molecule has been discovered and developed in Italy by Edmond Pharma, today it is prescribed for chronic and acute respiratory disorders in more than 40 countries worldwide. The drug is sold under several commercial names (Esteclin, Erdomed, Erdos, Erdotin etc.), as hard capsules 300 mg, dispersible tablets 300 mg, granulates for oral suspension 225 mg and powder for oral suspension 175 mg/5ml. | It is a sulfonamide and a member of benzenes. | 0 |
L-cysteine is an optically active form of cysteine having L-configuration. It has a role as a flour treatment agent, a human metabolite and an EC 4.3.1.3 (histidine ammonia-lyase) inhibitor. It is a serine family amino acid, a proteinogenic amino acid, a cysteine and a L-alpha-amino acid. It is a conjugate base of a L-cysteinium. It is a conjugate acid of a L-cysteinate(1-). It is an enantiomer of a D-cysteine. It is a tautomer of a L-cysteine zwitterion. | It is a natural product found in Laurelia novae-zelandiae and Guatteria punctata with data available. | 0 |
It is a p-menthane monoterpenoid that is p-menth-2-ene with a peroxy group across position 1 to 4. It has a role as an antinematodal drug, a plant metabolite and an antileishmanial agent. It is a p-menthane monoterpenoid, an organic peroxide and an organic heterobicyclic compound. | __TOC__
It is an organothiophosphate insecticide primarily used on corn. It is highly toxic and listed as an extremely hazardous substance. | 0 |
It is a natural phenol found in Phyllanthus acidus and in the aquatic fern Salvinia molesta. It is also abundant in the fruits of Flacourtia inermis. It is a dihydroxybenzoic acid, a type of organic compound.
The colorless solid occurs naturally, being formed via the shikimate pathway. It is incorporated into various siderophores, which are molecules that strongly complex iron ions for absorption into bacteria. 2,3-DHB consists of a catechol group, which upon deprotonation binds iron centers very strongly, and the carboxylic acid group by which the ring attaches to various scaffolds through amide bonds. A famous high affinity siderophore is enterochelin, which contains three dihydroxybenzoyl substituents linked to the depsipeptide of serine.
It is a potentially useful iron-chelating drug and has antimicrobial properties.
It is also a product of human aspirin metabolism. | It is a member of carbazoles. | 0 |
It ( , ) (systematic name methanal) is an organic compound with the chemical formula and structure , more precisely . The compound is a pungent, colourless gas that polymerises spontaneously into paraformaldehyde. It is stored as aqueous solutions (formalin), which consists mainly of the hydrate CH(OH). It is the simplest of the aldehydes (). As a precursor to many other materials and chemical compounds, in 2006 the global production of formaldehyde was estimated at 12 million tons per year. It is mainly used in the production of industrial resins, e.g., for particle board and coatings. Small amounts also occur naturally.
It is classified as a carcinogen and can cause respiratory and skin irritation upon exposure. | It, also known as 17-deoxycortisol and 11β,21-dihydroxyprogesterone, is a 21-carbon steroid hormone of the corticosteroid type produced in the cortex of the adrenal glands. In the very rare case of congenital adrenal hyperplasia due to 17α-hydroxylase deficiency cortisol production is blocked. | 0 |
It is a natural product found in Actinomadura roseola. It has a role as an antineoplastic agent and a bacterial metabolite. It is an anthracycline, a member of tetracenequinones, a member of p-quinones and an aminoglycoside antibiotic. It is a conjugate base of a daunorubicin(1+). It derives from a hydride of a tetracene. | It is a arsenic molecular entity that consists of a single arsenic atom bearing three chloro substituents. It has a role as a genotoxin. It is an arsenic molecular entity and a pnictogen halide. | 0 |
It is a diamino-1,3,5-triazine that is 1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6 while one of hydrogens of each amino group is replaced respectively by an ethyl and a propan-2-yl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It is functionally related to a 6-chloro-1,3,5-triazine-2,4-diamine. | It is an ortho- and peri-fused polycyclic arene. | 0 |
It is a natural product found in Marsilea quadrifolia, Capsicum annuum, and other organisms with data available. | It, alias cuscutin, is trihydroxybenzoic acid glycoside. It is the C-glycoside of 4-O-methyl gallic acid. It possesses an O-demethylated derivative called norbergenin. These are chemical compounds and drugs of Ayurveda, commonly known as Paashaanbhed. It shows a potent immunomodulatory effect.
It can be isolated from Bergenia species like Bergenia ciliata and Bergenia ligulata, from rhizomes of Bergenia stracheyi. It is also found in the stem bark of Dryobalanops aromatica, in Ardisia elliptica and in Mallotus japonicus. | 0 |
It is a member of the class of phosphonic acids that is methylphosphonic acid in which one of the methyl hydrogens has been replaced by a 2-(6-amino-9H-purin-9-yl)ethoxy group. An inhibitor of HIV-1 reverse transcriptase, the bis(t-butoxycarbonyloxymethyl) ester (dipivoxil ester) prodrug is used to treat chronic hepatitis B viral infection. It has a role as a HIV-1 reverse transcriptase inhibitor, a drug metabolite, an antiviral drug, a nephrotoxic agent and a DNA synthesis inhibitor. It is a member of 6-aminopurines, an ether and a member of phosphonic acids. It is functionally related to an adenine. It is a conjugate acid of an adefovir(1-). | It is a diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It has a role as a herbicide, a xenobiotic and an environmental contaminant. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. | 0 |
It is a cough suppressant. It is a highly potent and effective drug used to treat all types of cough of various etiologies. It is not related to opium or its derivatives, so treatment with oxeladin is free of risk of dependence or addiction. It has none of the side effects (such as hypnosis, respiratory depression, tolerance, constipation and analgesia) which are present when common antitussives, such as codeine and its derivatives, are used. It may be used at every age, as well as in patients with heart disease, since it has a high level of safety and a great selectivity to act on the bulbar centre of cough. | It is an amino cyclitol glycoside that is kanamycin A acylated at the N-1 position by a 4-amino-2-hydroxybutyryl group. It has a role as an antimicrobial agent, an antibacterial drug and a nephrotoxin. It is an alpha-D-glucoside, an aminoglycoside, a carboxamide and an amino cyclitol glycoside. It is functionally related to a kanamycin A. It is a conjugate base of an amikacin(4+). | 0 |
It is a natural product found in Uvaria acuminata with data available. | It is a pyridazinodiazepine resulting from the formal condensation of the carboxy group of cilazaprilat with ethanol. It is a drug used in the treatment of hypertension and heart failure. It has a role as a prodrug, an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is an ethyl ester, a pyridazinodiazepine and a dicarboxylic acid monoester. It is functionally related to a Itat. | 0 |
It is a diarylmethane. | It is a chemical compound with the chemical formula . Its formula is often written as or . It is an ammonium salt of oxalic acid. It consists of ammonium cations () and oxalate anions (). The structure of ammonium oxalate is . It sometimes comes as a monohydrate (). It is a colorless or white salt under standard conditions and is odorless and non-volatile. It occurs in many plants and vegetables. | 0 |
It (DBM) is an organic compound with the formula (CHC(O))CH. DBM is the name for a 1,3-diketone, but the compound exists primarily as one of two equivalent enol tautomers. DBM (actually its enol) is a white solid. Due to their high photostability and UV-absorbing properties, derivatives of DBM such as avobenzone, have found applications as sunscreen products. | It is an aromatic ketone. | 0 |
It is a natural product found in Reseda media and Peucedanum palustre with data available. | It is an organic chemical compound with the condensed structural formula CHCHNH (sometimes abbreviated as PhCHNH or BnNH). It consists of a benzyl group, CHCH attached to an amine functional group, NH. This colorless water-soluble liquid is a common precursor in organic chemistry and used in the industrial production of many pharmaceuticals. The hydrochloride salt was used to treat motion sickness on the Mercury-Atlas 6 mission in which NASA astronaut John Glenn became the first American to orbit the Earth. | 1 |
It is a bitter-masking flavanone extracted from Yerba Santa (Eriodictyon californicum) a plant growing in America.
It (3`-methoxy-4`,5,7-trihydroxyflavanone) is one of the 4 flavanones identified by Symrise in this plant eliciting taste-modifying property: homoeriodictyol sodium salt, eriodictyol and sterubin. It Sodium salt elicited the most potent bitter-masking activity by reducing from 10 to 40% the bitterness of salicin, amarogentin, paracetamol and quinine. However no bitter-masking activity was detected with bitter linoleic acid emulsions. According to Symrise's scientists homoeriodictyol sodium salt seems to be a taste-modifier with large potential in food applications and pharmaceuticals.
Structural relatives investigation based on eriodictyol and homoeriodictyol, found 2,4-Dihydroxybenzoic acid vanillylamide to elicits bitter-masking activity. At 0.1g/L, this vanillin derivative, was able to reduce the bitterness of a 0.5g/L caffeine solution by about 30%. | It is a steroid. It derives from a hydride of a pregnane. | 0 |
It, also called N-carbamoyl-beta-alanine, is an intermediate in the metabolism of uracil. It is a urea derivative of beta-alanine. | It, also known as Se-methylselenocysteine, is an analog of S-methylcysteine in which the sulfur atom is replaced with a selenium atom. It is an inhibitor of DMBA-induced mammary tumors and a "chemopreventive agent that blocks cell cycle progression and proliferation of premalignant mammary lesions and induces apoptosis of cancer cell lines in culture."
Apoptosis has been proposed as the most plausible mechanism for the chemopreventive activities of selenocompounds. Se-It was more efficient at inducing apoptosis than selenite, but was less toxic. The "selenite-induced cell death could be derived from necrosis rather than apoptosis, since selenite did not significantly induce several apoptotic phenomena, including the activation of caspase-3."
In the Nutritional Prevention of Cancer Trial, selenized yeast resulted in "a reduction in the incidence of prostate cancer and in total cancer incidence"; subsequent anticancer studies using selenomethionine did not show any benefit against cancer; but, selenized yeast contains both selenomethionine and methylselenocysteine.
It is found in selenized yeast, and many vegetables: "As much as 80% of the total selenium" found in
Allium species (onion, leek, garlic, ramps) Brassica species (broccoli, radish, Brussels sprouts, cabbage), and milk vetch (Astragalus species, Fabaceae) "is present as Se-methylselenocysteine." The bioavailability of selenium from Se-methylselenocysteine, "is likely to be similar to that from other organic selenium compounds." Specifically, "It is converted via the action of β-lyase, to methylselenol and then to hydrogen selenide, which is also the key metabolite derived from" all other common forms of selenium. But EFSA concluded that "given the absence of human studies on Se-methylselenocysteine, the relatively sparse database on the bioavailability of selenium from this source and the limited data on the safety of this source compared with other selenium compounds, the Upper Limit for selenium defined by the Scientific Committee on Food cannot be used for judging its safety." | 0 |
It is an organosulfonate salt that is the tetrasodium salt of 3,3'-[(3,3'-dimethylbiphenyl-4,4'-diyl)didiazene-2,1-diyl]bis(5-amino-4-hydroxynaphthalene-2,7-disulfonic acid). It has a role as a histological dye, a fluorochrome and a carcinogenic agent. It is an organosulfonate salt and an organic sodium salt. It contains a trypan blue(4-). | It is an inorganic sodium salt having selenate as the counterion. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor, an anticonvulsant and a fertilizer. It contains a selenate. | 0 |
It is an organic anion that is a borate diester derived from a furanose and acts a universal signal molecule mediating intra- and interspecies communication among bacteria. It has a role as an autoinducer and a bacterial metabolite. | It is a thermally and chemically resistant refractory compound of boron and nitrogen with the chemical formula BN. It exists in various crystalline forms that are isoelectronic to a similarly structured carbon lattice. The hexagonal form corresponding to graphite is the most stable and soft among BN polymorphs, and is therefore used as a lubricant and an additive to cosmetic products. The cubic (zincblende aka sphalerite structure) variety analogous to diamond is called c-BN; it is softer than diamond, but its thermal and chemical stability is superior. The rare wurtzite BN modification is similar to lonsdaleite but slightly softer than the cubic form.
Because of excellent thermal and chemical stability, boron nitride ceramics are used in high-temperature equipment and metal casting. It has potential use in nanotechnology. | 0 |
It is the simplest member of the class of isocoumarins that is 1H-isochromene which is substituted by an oxo group at position 1. It derives from a hydride of a 1H-isochromene. | It is an enal consisting of propene having a formyl group at the 1-position. | 0 |
It is a palladium coordination entity consisting of palladium(II) bound to two chlorine atoms. It has a role as a catalyst. | It (, ) (developmental code name SC-16148), also known as testosterone 17β-trimethylsilyl ether or 17β-trimethylsilyltestosterone, as well as 17β-(trimethylsiloxy)androst-4-en-3-one, is a synthetic anabolic-androgenic steroid (AAS) and an androgen ether – specifically, the 17β-trimethylsilyl ether of testosterone – which was developed by the G. D. Searle & Company in the 1960s but was never marketed. It has a very long duration of action when given via subcutaneous or intramuscular injection, as well as significantly greater potency than that of testosterone propionate. In addition, silandrone, unlike testosterone and most esters of testosterone like testosterone propionate, is orally active. | 0 |
It is a lignan that is 7,9':7',9-diepoxylignane substituted by hydroxy groups at positions 4 and 4' and methoxy groups at positions 3, 3', 5 and 5' respectively. It has a role as a plant metabolite. It is a lignan, a polyphenol, an aromatic ether, a furofuran and a polyether. | It is an organic thiophosphate that is O,O-dimethyl O-phenyl phosphorothioate substituted by a methyl group at position 3 and a nitro group at position 4. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an acaricide, an EC 3.1.1.8 (cholinesterase) inhibitor and an insecticide. It is an organic thiophosphate and a C-nitro compound. It is functionally related to a 4-nitro-m-cresol. | 0 |
It is a monocarboxylic acid that is cyclopropanecarboxylic acid substituted by two methyl groups at position 2 and a 2-methylprop-1-en-1-yl group at position 3. It has a role as a plant metabolite. It is a member of cyclopropanes and a monocarboxylic acid. It is functionally related to a cyclopropanecarboxylic acid. | It is a hydroxybenzoic acid. It has a role as a metabolite. | 0 |
It is an organochlorine compound that is urea in which the two hydrogens on one of the amino groups are replaced by nitroso and 2-chloroethyl groups and one hydrogen from the other amino group is replaced by a 4-amino-2-methylpyrimidin-5-ylmethyl] group. An antineoplastic agent especially effective against malignant brain tumors. It has a role as an alkylating agent and an antineoplastic agent. It is an organochlorine compound, an aminopyrimidine and a member of N-nitrosoureas. It is a conjugate base of a nimustine(1+). | It (Spasmium, Tinnitin, Tinnex) is a muscle-relaxing drug used in Austria and Switzerland to relieve spasms in smooth muscles (which include intestines, arteries, and other organs), and the use in those countries was extended to aid with cerebrovascular diseases there, and eventually to treat tinnitus. It is also used to treat tinnitus in India.
Chemically, it is a quinoxalineone and is available in both a base and hydrochloric acid forms.
Pharmacologically, it has been described as a nonspecific calcium channel blocker and as an antagonist of both non-NMDA and NMDA glutamate receptors.
It was discovered in Austria in the 1950s and was developed by Austrian company Phafag AG.
Its INN name, caroverine, was proposed in 1972.
An intravenous formulation was tested in a single-blinded study in tinnitus that published in 1997 and had positive results; an effort to replicate those results failed to show any effect, and more people had their condition worsen than experienced benefit. Pilot studies using a spray formulation for tinnitus published in 2005.
In 2010 Phafag licensed rights to caroverine to the Indian company, Lincoln Pharmaceuticals, to develop the drug for tinnitus in India. Lincoln first marketed it for that purpose in India in 2011.
As of 2016 it had been studied in a small clinical trial in people with loss of the sense of smell.
As of 2018 it was marketed under the brand names Spasmium and Tinnitin in Austria, and under the brand Tinnex in India. | 0 |
3,4-dihydroxyphenylacetaldehyde is a phenylacetaldehyde in which the 3 and 4 positions of the phenyl group are substituted by hydroxy groups. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a member of catechols, an alpha-CH2-containing aldehyde and a member of phenylacetaldehydes. | It is a member of benzenes. | 0 |
It, sold under the brand name Yondelis, is an antitumor chemotherapy medication for the treatment of advanced soft-tissue sarcoma and ovarian cancer.
The most common adverse reactions include nausea, fatigue, vomiting, constipation, decreased appetite, diarrhea, peripheral edema, dyspnea, and headache.
It is sold by Pharma Mar S.A. and Johnson and Johnson. It is approved for use in the European Union, Russia, South Korea and the United States. The European Commission and the U.S. Food and Drug Administration (FDA) granted orphan drug status to trabectedin for soft-tissue sarcomas and ovarian cancer. | It is a natural product found in Ecteinascidia turbinata with data available. | 1 |
It is a cycloalkane that is cyclopentane substituted by a single methyl group. It has a role as a human metabolite and a plant metabolite. It is a cycloalkane and a volatile organic compound. It derives from a hydride of a cyclopentane. | It is an organic compound with the formula (CH)NH. The compound is a derivative of aniline, consisting of an amine bound to two phenyl groups. The compound is a colorless solid, but commercial samples are often yellow due to oxidized impurities. It dissolves well in many common organic solvents, and is moderately soluble in water. It is used mainly for its antioxidant properties. It is widely used as an industrial antioxidant, dye mordant and reagent and is also employed in agriculture as a fungicide and antihelmintic. | 0 |
It (trade name Neptazane) is a potent carbonic anhydrase inhibitor. It is indicated in the treatment of increased intraocular pressure (IOP) in chronic open-angle glaucoma and secondary glaucoma. Also it is used preoperatively in acute angle-closure (narrow-angle) glaucoma where lowering the IOP is desired before surgery.
This drug has displayed teratogenic effects in rats. Compared to another drug in the same class, acetazolamide, methazolamide requires a lower dose when administered to patients. | It is an aminoalkylindole that is indole carrying a dimethylaminomethyl substituent at postion 3. It has a role as a plant metabolite, a serotonergic antagonist, an antiviral agent and an antibacterial agent. It is an aminoalkylindole, an indole alkaloid and a tertiary amino compound. It is a conjugate base of a gramine(1+). | 0 |
L-glutamine is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion. | It is an organochlorine compound. | 0 |
It is a catecholamine. | It is an organic molecular entity. | 0 |
It (TCP) is an organic compound with the formula CHCl(CHCl). It is a colorless liquid that is used as a solvent and in other specialty applications. | It (Ybt) is a siderophore found in the pathogenic bacteria Yersinia pestis, Yersinia pseudotuberculosis, and Yersinia enterocolitica, as well as several strains of enterobacteria including enteropathogenic Escherichia coli and Salmonella enterica. Siderophores, compounds of low molecular mass with high affinities for ferric iron, are important virulence factors in pathogenic bacteria. Iron—an essential element for life used for such cellular processes as respiration and DNA replication—is extensively chelated by host proteins like lactoferrin and ferritin; thus, the pathogen produces molecules with an even higher affinity for Fe than these proteins in order to acquire sufficient iron for growth. As a part of such an iron-uptake system, yersiniabactin plays an important role in pathogenicity of Y. pestis, Y. pseudotuberculosis, and Y. entercolitica. | 0 |
It (symbol Asn or N) is an α-amino acid that is used in the biosynthesis of proteins. It contains an α-amino group (which is in the protonated −NH form under biological conditions), an α-carboxylic acid group (which is in the deprotonated −COO form under biological conditions), and a side chain carboxamide, classifying it as a polar (at physiological pH), aliphatic amino acid. It is non-essential in humans, meaning the body can synthesize it. It is encoded by the codons AAU and AAC.
The one-letter symbol N for asparagine was assigned arbitrarily, with the proposed mnemonic asparagiNe; | It is a natural product found in Hintonia latiflora with data available. | 0 |
It (also known as dihexyl, bihexyl, adakane 12, or duodecane) is an oily liquid n-alkane hydrocarbon with the chemical formula CH (which has 355 isomers).
It is used as a solvent, distillation chaser, and scintillator component. It is used as a diluent for tributyl phosphate (TBP) in nuclear reprocessing plants. | It (IPA) is a toxin which acts as a large conductance Ca-activated K channel (BK channel) opener. | 0 |
It, sold under the brand name Mepron, is an antimicrobial medication for the prevention and treatment of Pneumocystis jirovecii pneumonia (PCP).
It is a chemical compound that belongs to the class of naphthoquinones. It is a hydroxy-1,4-naphthoquinone, an analog of both ubiquinone and lawsone. | It (abbreviated as TMS) is the organosilicon compound with the formula Si(CH). It is the simplest tetraorganosilane. Like all silanes, the TMS framework is tetrahedral. TMS is a building block in organometallic chemistry but also finds use in diverse niche applications. | 0 |
It is a pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has a role as a sweetening agent, an allergen, a hapten, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. | It is a natural product found in Homo sapiens with data available. | 0 |
It, also known as ethanamine, is an organic compound with the formula CHCHNH. This colourless gas has a strong ammonia-like odor. It condenses just below room temperature to a liquid miscible with virtually all solvents. It is a nucleophilic base, as is typical for amines. It is widely used in chemical industry and organic synthesis. | It is a member of the class of propanals that is propanal substituted by a methyl group at position 2. It has a role as a Saccharomyces cerevisiae metabolite. It is a member of propanals and a 2-methyl-branched fatty aldehyde. | 0 |
It is an alkaloid. | It is a prohormone of the major insect molting hormone 20-hydroxyecdysone, secreted from the prothoracic glands. It is of steroidal structure. Insect molting hormones (ecdysone and its homologues) are generally called ecdysteroids. Ecdysteroids act as moulting hormones of arthropods but also occur in other related phyla where they can play different roles. In Drosophila melanogaster, an increase in ecdysone concentration induces the expression of genes coding for proteins that the larva requires. It causes chromosome puffs (sites of high expression) to form in polytene chromosomes. Recent findings in the laboratory of Chris Q. Doe have found a novel role of this hormone in regulating temporal gene transitions within neural stem cells of the fruit fly.
It and other ecdysteroids also appear in many plants mostly as a protection agent (toxins or antifeedants) against herbivorous insects. These phytoecdysteroids have been reputed to have medicinal value. They are part of herbal adaptogenic remedies like Cordyceps, yet an ecdysteroid precursor in plants has been shown to have cytotoxic properties as well as antioxidant properties on lipid peroxidation.
Tebufenozide, sold under the Bayer trademark MIMIC, has ecdysteroid activity although its chemical structure has little resemblance to the ecdysteroids. | 0 |
It is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems. It is a tautomer of an imipenem zwitterion. | It is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen. | 0 |
It is a natural product found in Camellia sinensis, Basella alba, and other organisms with data available. | It is a dibenzooxazepine. | 0 |
It is a stilbenoid. | It is a natural product found in Punica granatum with data available. | 0 |
It is the aldehyde formed from acetic acid by reduction of the carboxy group. It is the most abundant carcinogen in tobacco smoke. It has a role as a human metabolite, an EC 3.5.1.4 (amidase) inhibitor, a carcinogenic agent, a mutagen, a teratogenic agent, an oxidising agent, an electron acceptor, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. | It is a phosphagen that is unique to earthworms. Structurally, it is a phosphodiester of 2-guanidinoethanol and -serine (not the usual -serine), which is then further phosphorylated by lombricine kinase to phospholombricine. | 0 |
It is a nonsteroidal anti-inflammatory drug (NSAID) used in the treatment of osteoarthritis, rheumatoid arthritis, and painful menstruation and menstrual symptoms. It is a selective cyclooxygenase-2 inhibitor. It was patented in 1995.
It was manufactured and marketed under the brand name Bextra by G. D. Searle & Company as an anti-inflammatory arthritis drug. It was approved by the United States Food and Drug Administration (FDA) on November 20, 2001, to treat arthritis and menstrual cramps. and was available by prescription in tablet form until 2005 when the FDA requested that Pfizer withdraw Bextra from the American market. The FDA cited "potential increased risk for serious cardiovascular (CV) adverse events," an "increased risk of serious skin reactions" and the "fact that Bextra has not been shown to offer any unique advantages over the other available NSAIDs."
In 2009, Bextra was at the center of the "largest health-care fraud settlement and the largest criminal fine of any kind ever." Pfizer paid a $2.3 billion civil and criminal fine. Pharmacia & Upjohn, a Pfizer subsidiary, violated the United States Food, Drug and Cosmetic Act for misbranding Bextra "with the intent to defraud or mislead."
A water-soluble and injectable prodrug of valdecoxib, parecoxib, is marketed in the European Union under the tradename Dynastat. | It, or PFNA, is a synthetic perfluorinated carboxylic acid and fluorosurfactant that is also an environmental contaminant found in people and wildlife along with PFOS and PFOA. | 0 |
It is a steroid. It derives from a hydride of an estrane. | It (N,N-Dimethyl-1-methyl-3,3-di-2-thienylallylamine, DMTB, trade names Ohton, Aminobutene, Dimethibutin, Kobaton, Takaton, Dimethibutin) is an opioid analgesic drug, most often used in veterinary medicine in Japan and to a lesser extent in other countries in the region and around the world. It is the most prominent and widely used of the thiambutenes, a series of open-chain opioids structurally related to methadone which are also called the thienyl derivative opioids which also includes diethylthiambutene and ethylmethylthiambutene, as well as the non-opioid cough suppressant tipepidine.
It was developed in the United Kingdom in the late 1940s and introduced to the market by Burroughs-Wellcome in 1951. It is now under international control under the UN Single Convention on Narcotic Drugs 1961, the laws governing habit-forming substances in virtually all countries and Schedule I of the US Controlled Substances Act of 1970 due to high abuse potential and never being introduced clinically in the United States; other countries regulate it much as morphine or diamorphine. Its DEA ACSCN is 9619 and it had a zero manufacturing quota in 2013. | 0 |
It is a natural product found in Fibraurea chloroleuca, Corydalis ternata, and other organisms with data available. | It, sometimes called hex, is an inorganic compound with the formula . It is a volatile and toxic white solid that reacts with water, releasing corrosive hydrofluoric acid. The compound reacts mildly with aluminium, forming a thin surface layer of aluminium fluoride| that resists any further reaction from the compound. is used in the process of enriching uranium, which produces fuel for nuclear reactors and nuclear weapons. | 0 |
It is a benzoate ester in which 4-amino-3-butoxybenzoic acid and 2-(diethylamino)ethanol have combined to form the ester bond; an ester-based local anaesthetic (ester "caine") used especially in ophthalmology and otolaryngology. It has a role as a local anaesthetic, a topical anaesthetic and a drug allergen. It is a benzoate ester, a tertiary amino compound, a substituted aniline and an amino acid ester. It is functionally related to a 2-diethylaminoethanol. | It is an organic compound that is classified as lignan. It is a bioactive compound found in the bark of the Houpu magnolia (Magnolia officinalis) and in M. grandiflora. The compound exists at the level of a few percent in the bark of species of magnolia, the extracts of which have been used in traditional Chinese and Japanese medicine. In addition to magnolol, related lignans occur in the extracts including honokiol, which is an isomer of magnolol. | 0 |
It (or ceftezol) is a semisynthetic first-generation cephalosporin antibiotic.
It binds to and inactivates penicillin-binding proteins (PBPs) located on the inner membrane of the bacterial cell wall. PBPs are enzymes involved in the terminal stages of assembling the bacterial cell wall and in reshaping the cell wall during growth and division. Inactivation of PBPs interferes with the cross-linkage of peptidoglycan chains necessary for bacterial cell wall strength and rigidity. This results in the weakening of the bacterial cell wall and causes cell lysis.
It is having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles. | It is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite, a Mycoplasma genitalium metabolite and a geroprotector. It is an organochlorine compound, a diol, a C-nitro compound and a carboxamide. | 0 |
It is a broad-spectrum, intravenous beta-lactam antibiotic of the carbapenem subgroup. It has a role as an antibacterial drug. It is a beta-lactam antibiotic allergen and a member of carbapenems. It is a tautomer of an imipenem zwitterion. | It (trade name Primaxin among others) is a synthetic β-lactam antibiotic belonging to the carbapenems chemical class. developed by Merck scientists Burton Christensen, William Leanza, and Kenneth Wildonger in the mid-1970s. Carbapenems are highly resistant to the β-lactamase enzymes produced by many multiple drug-resistant Gram-negative bacteria, thus playing a key role in the treatment of infections not readily treated with other antibiotics. It is usually administered through intravenous injection.
It was patented in 1975 and approved for medical use in 1985. It was developed via a lengthy trial-and-error search for a more stable version of the natural product thienamycin, which is produced by the bacterium Streptomyces cattleya. Thienamycin has antibacterial activity, but is unstable in aqueous solution, thus it is practically of no medicinal use. It has a broad spectrum of activity against aerobic and anaerobic, Gram-positive and Gram-negative bacteria. It is particularly important for its activity against Pseudomonas aeruginosa and Enterococcus species. However, it is not active against MRSA. | 1 |
It is a dimeric sesquiterpene lactone that is produced by the plant Artemisia absinthium (Wormwood). The bitter tasting constituent of Absinthe. It has a role as a plant metabolite and an anti-inflammatory agent. It is a sesquiterpene lactone, a triterpenoid and an organic heteroheptacyclic compound. | It is a natural product found in Humulus lupulus, Cytisus scoparius, and other organisms with data available. | 0 |
It is a natural product found in Scheffersomyces spartinae, Tetrastigma hemsleyanum, and other organisms with data available. | 3-(1H-indol-3-yl)propanoic acid is an indol-3-yl carboxylic acid that is propionic acid substituted by a 1H-indol-3-yl group at position 3. It has a role as an auxin, a human metabolite and a plant metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(1H-indol-3-yl)propanoate. | 1 |
It is an inorganic nitrate salt having Cd(2+) as the counterion. It has a role as a carcinogenic agent, a hepatotoxic agent and a genotoxin. It is a cadmium salt and an inorganic nitrate salt. It contains a cadmium(2+). | It is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is acetate. It is a cobalt salt and an acetate salt. | 0 |
It is a sulfur-containing amino acid that is propanoic acid with an amino group at position 2 and a sulfanyl group at position 3. It has a role as a fundamental metabolite. It is an alpha-amino acid, a polar amino acid and a sulfur-containing amino acid. It contains a sulfanylmethyl group. It is a conjugate base of a cysteinium. It is a conjugate acid of a cysteinate(1-). It is a tautomer of a cysteine zwitterion. | It (symbol Cys or C; ) is a semiessential proteinogenic amino acid with the formula . The thiol side chain in cysteine often participates in enzymatic reactions as a nucleophile. It is chiral, but interestingly, both and -cysteine are found in nature with -cysteine having been found in developing brain (see Semenza et al., 2021). It is named after its discovery in urine, which comes from the urinary bladder or cyst, from kystis "bladder".
The thiol is susceptible to oxidation to give the disulfide derivative cystine, which serves an important structural role in many proteins. In this case, the symbol Cyx is sometimes used. The deprotonated form can generally be described by the symbol Cym as well.
When used as a food additive, cysteine has the E number E920.
It is encoded by the codons UGU and UGC. | 1 |
It, also known as isooctane or iso-octane, is an organic compound with the formula (CH)CCHCH(CH). It is one of several isomers of octane (CH). This particular isomer is the standard 100 point on the octane rating scale (the zero point is n-heptane). It is an important component of gasoline, frequently used in relatively large proportions (around 10%) to increase the knock resistance of fuel.
Strictly speaking, if the standard meaning of ‘iso’ is followed, the name isooctane should be reserved for the isomer 2-methylheptane. However, 2,2,4-trimethylpentane is by far the most important isomer of octane and historically it has been assigned this name. | It is a diterpenoid. | 0 |
It, sold under the brand name Durezol, is a corticosteroid used for the treatment of post-operative ocular inflammation and pain.
It was approved for medical use in the United States in June 2008. It is available as a generic medication. | It is a natural product found in Salvia miltiorrhiza, Salvia lanata, and other organisms with data available. | 0 |
It is an organic compound with the chemical formula . It is a colorless liquid at room temperature, with a high refractive index and a very high density. Its sweet odor is similar to that of chloroform. It is one of the four haloforms, the others being fluoroform, chloroform, and iodoform. It is a brominated organic solvent. Currently its main use is as a laboratory reagent. It is very slightly soluble in water (one part bromoform in 800 parts water) and is miscible with alcohol, benzene, chloroform, ether, petroleum ether, acetone and oils. | It is a member of the class of thiocyanates that is the methyl ester of thiocyanic acid. | 0 |
It (, ; brand name and development code MER/29, as well as many other brand names) was the first synthetic cholesterol-lowering drug. It was patented in 1959 and introduced in the United States in 1960. The developmental code name of triparanol, MER/29, became so well known that it became the registered trade name of the drug. It was withdrawn in 1962 due to severe adverse effects such as nausea and vomiting, vision loss due to irreversible cataracts, alopecia, skin disorders (e.g., dryness, itching, peeling, and "fish-scale" texture), and accelerated atherosclerosis. It is now considered to be obsolete.
The drug acts by inhibiting 24-dehydrocholesterol reductase, which catalyzes the final step of cholesterol biosynthesis, the conversion of desmosterol into cholesterol. Although effective in reducing cholesterol levels, this results in tissue accumulation of desmosterol, which in turn is responsible for the side effects of triparanol. Unlike statins, triparanol does not inhibit HMG-CoA reductase, the rate-limiting enzyme in cholesterol biosynthesis, and in contrast to triparanol, statins can lower cholesterol levels without resulting in accumulation of intermediates like desmosterol.
Estrogen is known to lower cholesterol levels, but produces side effects like gynecomastia and decreased libido in men. It was hoped that a drug could be developed that lacked overt estrogenic effects but still lowered cholesterol levels. It is a triphenylethanol and was derived from chlorotrianisene (TACE), a nonsteroidal triphenylethylene estrogen. The nonsteroidal triphenylethanol antiestrogen ethamoxytriphetol (MER-25) is a derivative of triparanol. The selective estrogen receptor modulator clomifene is also structurally related to triparanol. The developers of triparanol jokingly referred to it as a "non-estrogenic estrogen" due to its lipid-lowering effects without other estrogenic effects. | It is a natural product found in Fusarium poae, Panax ginseng, and other organisms with data available. | 0 |
It (IUPAC systematic name: propanedioic acid) is a dicarboxylic acid with structure CH(COOH). The ionized form of malonic acid, as well as its esters and salts, are known as malonates. For example, diethyl malonate is malonic acids diethyl ester. The name originates from the Greek word μᾶλον (malon) meaning apple'. | It is a propanolamine that is 1-(propan-2-ylamino)propan-2-ol substituted by a 4-(2-methoxyethyl)phenoxy group at position 1. It has a role as a beta-adrenergic antagonist, an antihypertensive agent, a xenobiotic, an environmental contaminant and a geroprotector. It is a propanolamine, an aromatic ether, a secondary alcohol and a secondary amino compound. | 0 |
It is a natural product found in Glycine max, Zea mays, and other organisms with data available. | It is a pyridinemonocarboxylic acid in which the carboxy group is at position 4 of the pyridine ring. It has a role as a human metabolite and an algal metabolite. It is a conjugate acid of an isonicotinate. | 0 |
It (CMME) is a compound with formula CHOCHCl. A colorless liquid, it is a chloroalkyl ether. It is used as an alkylating agent. In organic synthesis, it is used for introducing the methoxymethyl ether (MOM) protecting group, and is thus often called MOM-Cl or MOM chloride. It also finds application as a chloromethylating agent in some variants of the Blanc chloromethylation. | It is an N-sulfonylurea that is glyburide in which the (5-chloro-2-methoxybenzoyl group is replaced by a (5-methylpyrazin-2-yl)carbonyl group. An oral hypoglycemic agent, it is used in the treatment of type 2 diabetes mellitus. It has a role as a hypoglycemic agent, an EC 2.7.1.33 (pantothenate kinase) inhibitor and an insulin secretagogue. It is a N-sulfonylurea, a member of pyrazines, an aromatic amide and a monocarboxylic acid amide. | 0 |
It is an organic thiophosphate, an organothiophosphate insecticide and an organosulfur compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and a nematicide. | It is a mitomycin. | 0 |
It, also known as ethanamine, is an organic compound with the formula CHCHNH. This colourless gas has a strong ammonia-like odor. It condenses just below room temperature to a liquid miscible with virtually all solvents. It is a nucleophilic base, as is typical for amines. It is widely used in chemical industry and organic synthesis. | It is a 17-oxo steroid that is estra-1,3,5(10)-triene substituted by an hydroxy group at position 3 and an oxo group at position 17. It has a role as an estrogen, a bone density conservation agent, an antineoplastic agent, a human metabolite and a mouse metabolite. It is a 3-hydroxy steroid, a phenolic steroid, a member of phenols and a 17-oxo steroid. It derives from a hydride of an estrane. | 0 |
It, or 4-androstenedione (abbreviated as A4 or Δ-dione), also known as androst-4-ene-3,17-dione, is an endogenous weak androgen steroid hormone and intermediate in the biosynthesis of estrone and of testosterone from dehydroepiandrosterone (DHEA). It is closely related to androstenediol (androst-5-ene-3β,17β-diol). | It is a member of the class of 6-aminopurines that is adenine carrying a (furan-2-ylmethyl) substituent at the exocyclic amino group. It has a role as a geroprotector and a cytokinin. It is a member of furans and a member of 6-aminopurines. | 0 |
(-)-secoisolariciresinol is an enantiomer of secoisolariciresinol having (-)-(2R,3R)-configuration. It has a role as an antidepressant, a plant metabolite and a phytoestrogen. It is an enantiomer of a (+)-secoisolariciresinol. | It is a 5-alkylresorcinol in which the alkyl group is specified as methyl. It has a role as an Aspergillus metabolite. It is a 5-alkylresorcinol and a dihydroxytoluene. | 0 |
It is a gamma-lactone. | It is an organic molecular entity. | 0 |
It is an optically inactive hexitol having meso-configuration. It has a role as a metabolite, a human metabolite, an Escherichia coli metabolite and a mouse metabolite. | It (13-MTD) is a fatty acid known to induce apoptosis or “programmed cell death” of certain human cancer cells. 13-MTD was originally purified from a soy fermentation product and can be chemically synthesized; however, the synthesized form contains the same biological property of its natural form. | 0 |
It is a natural product found in Arabidopsis thaliana, Homo sapiens, and other organisms with data available. | It is a dipyridodiazepine that is 5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepine which is substituted by methyl, oxo, and cyclopropyl groups at positions 4, 6, and 11, respectively. A non-nucleoside reverse transcriptase inhibitor with activity against HIV-1, it is used in combination with other antiretrovirals for the treatment of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a dipyridodiazepine and a member of cyclopropanes. | 0 |
It is a natural product found in Homo sapiens with data available. | It is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone. | 0 |
It is a methylbenzene that is benzene in which five of the hydrogens are replaced by methyl groups. | It (Marsilid, Rivivol, Euphozid, Iprazid, Ipronid, Ipronin) is a non-selective, irreversible monoamine oxidase inhibitor (MAOI) of the hydrazine class. It is a xenobiotic that was originally designed to treat tuberculosis, but was later most prominently used as an antidepressant drug. However, it was withdrawn from the market because of its hepatotoxicity. The medical use of iproniazid was discontinued in most of the world in the 1960s, but remained in use in France until its discontinuation in 2015. | 0 |
It is a homodetic bicyclic heptapeptide having a sulfide bridge. | It (previously marketed as Peganone) is an anticonvulsant drug used in the treatment of epilepsy. It is a hydantoin, similar to phenytoin. It is not available in the United States. | 0 |
It, sold under the brand name Biaxin among others, is an antibiotic used to treat various bacterial infections. This includes strep throat, pneumonia, skin infections, H. pylori infection, and Lyme disease, among others. It can be taken by mouth as a tablet or liquid or can be infused intravenously.>
Common side effects include nausea, vomiting, headaches, and diarrhea. Severe allergic reactions are rare. Liver problems have been reported. It may cause harm if taken during pregnancy. It is in the macrolide class and works by slowing down bacterial protein synthesis.
It was developed in 1980 and approved for medical use in 1990. It is on the World Health Organization's List of Essential Medicines. It is available as a generic medication. It is made from erythromycin and is chemically known as 6-O-methylerythromycin. | It is a pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cause the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the kidney. It has a role as a human metabolite and a mouse metabolite. It is an 11beta-hydroxy steroid, a 21-hydroxy steroid, a 18-oxo steroid, a 20-oxo steroid, a C21-steroid hormone, a steroid aldehyde, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone and a mineralocorticoid. It derives from a hydride of a pregnane. | 0 |
It is a natural product found in Camellia sinensis with data available. | It is a norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has a role as a biomarker and an immunological adjuvant. It is a norterpene and a long-chain alkane. | 0 |
It is a member of isoquinolines. | It is an opiate alkaloid chemically related to noscapine. It binds to the same receptors in the brain as noscapine to act as an antitussive, and has also been used in tissue culture media. | 1 |
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PubChem & Wikipedia Paragraphs Pair Classification
This dataset is for Pair Classification and has three columns: sent1, sent2, and a binary column labels. The labels is 1 when sent1 and sent2 describe the same entity and 0 when they describe two different entities. The dataset consists of 2048 pairs sourced from PubChem (LOTUS and ChEBI sources) and English Wikipedia (article summary) with a 90-10% negative-positive ratio.
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