description
stringlengths
16
1.13k
isomeric_smiles
stringlengths
5
503
Securinine is a member of indolizines.
C1CCN2[C@H](C1)[C@]34C[C@H]2C=CC3=CC(=O)O4
(+)-Galbacin is a lignan.
C[C@@H]1[C@H]([C@@H](O[C@H]1C2=CC3=C(C=C2)OCO3)C4=CC5=C(C=C4)OCO5)C
Sirodesmin H is an organic molecule.
C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C
(-)-Tylocrebrine is an organic heteropentacyclic compound and an organonitrogen heterocyclic compound.
COC1=C(C2=C(C=C1)C3=C(C[C@@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC
Grandisin is a lignan.
C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C
Hinokinin is a lignan that is dihydrofuran-2(3H)-one (gamma-butyrolactone) substituted by a 3,4-methylenedioxybenzyl group at positions 3 and 4 (the 3R,4R-diastereoisomer). It has a role as a trypanocidal drug. It is a lignan, a gamma-lactone and a member of benzodioxoles.
C1[C@@H]([C@H](C(=O)O1)CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C4)OCO5
Aniflorine is a member of quinazolines.
CN(C)C1=CC=CC=C1[C@@]2(CCN3C2=NC4=C(C3=O)C=CC=C4OC)O
Kadsurin A is a member of benzodioxoles.
C[C@@H]1[C@H](O[C@]2([C@@]1(C=C(C(=O)C2)CC=C)OC)OC)C3=CC4=C(C=C3)OCO4
Balfourodine is an organic heterotricyclic compound, an oxacycle and an organonitrogen heterocyclic compound.
CC(C)([C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C)O
Magnosalicin is a lignan.
C[C@H]1[C@@H]([C@@H](O[C@@H]1C2=CC(=C(C=C2OC)OC)OC)C)C3=CC(=C(C=C3OC)OC)OC
Magnoshinin is a neolignan that consists of 1,2-dihydronaphthalene substituted by a 2,4,5-trimethoxyphenyl group at position 1 (the 1S,2R stereoisomer), methyl groups at positions 2 and 3, and methoxy groups at positions 5, 7 and 8 respectively. It has a role as an anti-inflammatory agent and a metabolite. It is a member of methoxybenzenes, a member of naphthalenes and a neolignan.
C[C@@H]1[C@H](C2=C(C=C1C)C(=CC(=C2OC)OC)OC)C3=CC(=C(C=C3OC)OC)OC
Agrimophol is a carboxylic ester. It is functionally related to a phloroglucinol.
CCCC(=O)C1=C(C(=C(C(=C1O)C[C@]2(C(=C(C(=C(C2=O)C(=O)[C@H](C)CC)O)C)O)C)O)C)OC
Glycoperine is an organonitrogen heterocyclic compound, an organic heterotricyclic compound and an oxacycle.
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C3=C(C=C2)C(=C4C=COC4=N3)OC)OC)O)O)O
Megaphone is an aliphatic alcohol.
C[C@H]([C@H](C1=CC(=C(C(=C1)OC)OC)OC)O)[C@]2(C[C@H](C=CC2=O)OC)CC=C
Haplodimerine is an oxacycle, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.
CC1([C@H]2[C@H]([C@@H]3[C@H]2OC4=NC5=C(C=CC(=C5OC)OC)C(=C34)OC)C6=C(O1)C7=CC=CC=C7NC6=O)C
Haplophyllidine is an aromatic ether.
CC(=CC[C@@]1([C@@H](CCC2=C1N=C3C(=C2OC)C=CO3)O)OC)C
Humulone is an optically active cyclic ketone consisting of 3,5,6-trihydroxycyclohexa-2,4-dien-1-one bearing two 3-methylbut-2-en-1-yl substituents at positions 4 and 6 as well as a 3-methylbutanoyl group at the 2-position. It has a role as an antibacterial drug, an antioxidant, a cyclooxygenase 2 inhibitor and a metabolite. It is a diketone, a triol, a cyclic ketone, an aromatic ketone and a tertiary alpha-hydroxy ketone.
CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
Hydroquinidine is a cinchona alkaloid.
CC[C@H]1CN2CCC1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)O
Neoisostegane is a lactone and a lignan.
COC1=C(C=C2C(=C1)C[C@H]3COC(=O)[C@@H]3CC4=C(C(=C(C=C42)OC)OC)OC)OC
Lunacridine is a member of quinolines.
CC(C)[C@@H](CC1=C(C2=C(C(=CC=C2)OC)N(C1=O)C)OC)O
Lunacrine is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
CC(C)[C@H]1CC2=C(O1)N(C3=C(C2=O)C=CC=C3OC)C
Paeonolide is a glycoside.
CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)O)O)O)O)O)O
Paeonoside is a glycoside.
CC(=O)C1=C(C=C(C=C1)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Tricyclodehydroisohumulone is a sesquiterpenoid.
CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O
Otobain is a lignan.
C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5
Peganine is a member of quinazolines.
C1CN2CC3=CC=CC=C3N=C2[C@@H]1O
Pteleatine is an organic heterotricyclic compound, an organonitrogen heterocyclic compound and an oxacycle.
CC(C)([C@H]1CC2=C(C3=C(C(=CC=C3)O)[N+](=C2O1)C)OC)O
Ribalinium is an oxacycle, an organic heterotricyclic compound and an organonitrogen heterocyclic compound.
CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O
Phrymarolin I is a member of benzodioxoles. It is a conjugate base of a quinapril(1+).
CC(=O)O[C@]12CO[C@@H]([C@H]1CO[C@H]2OC3=C(C=C4C(=C3)OCO4)OC)C5=CC6=C(C=C5OC)OCO6
Vasicinol is a member of quinazolines.
C1CN2CC3=C(C=CC(=C3)O)N=C2[C@H]1O
Vasicinone is a member of quinazolines.
C1CN2C(=NC3=CC=CC=C3C2=O)[C@H]1O
Albine is a tetrahydropyridine.
C=CC[C@@H]1[C@H]2C[C@H](CN1)CN3[C@@H]2CC(=O)C=C3
Aloperine is an alkaloid.
C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)C=C4[C@H]3NCCC4
Anagyrine is an alkaloid.
C1CCN2C[C@@H]3C[C@@H]([C@H]2C1)CN4C3=CC=CC4=O
Angustifoline is a member of quinolizidines and a cyclic ketone.
C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2
Aphylline is a quinolizidine alkaloid.
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4[C@@H]3CCCC4
Argentine is an alkaloid.
C1[C@H]2CN(C[C@H]1C3=CC=CC(=O)N3C2)C(=O)N4C[C@@H]5C[C@@H](C4)C6=CC=CC(=O)N6C5
Argyrolobine is a quinolizidine alkaloid.
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)C(=O)N4C3=CCCC4O
Baptifoline is an alkaloid.
C1CN2C[C@@H]3C[C@@H]([C@H]2C[C@H]1O)CN4C3=CC=CC4=O
Calpurnine is a quinolizidine alkaloid.
C1C[C@@H]2[C@@H]3C[C@@H](CN2C(=O)C1)[C@@H]4C[C@H](CCN4C3)OC(=O)C5=CC=CN5
Camoensine is a member of indolizines, an organic heterotetracyclic compound, a bridged compound and a delta-lactam.
C1C[C@@H]2[C@H]3C[C@H](CN2C1)C4=CC=CC(=O)N4C3
Cinegalline is a quinolizidine alkaloid.
COC1=C(C=C(C=C1O)C(=O)O[C@H]2CCN3C[C@H]4C[C@H]([C@@H]3C2)CN5[C@@H]4CCCC5=O)O
5,6-Dehydrolupanine is a quinolizidine alkaloid.
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4C3=CCCC4=O
Dimethamine is an alkaloid.
CN1C[C@H]2C[C@H](C1)C3=C(CCC(=O)N3C2)C4=CC=C5[C@H]6C[C@@H](CN(C6)C)CN5C4=O
Jamine is an alkaloid.
C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)CN6[C@@H]4CCCC6
Leontiformine is a member of quinolizines.
C1CCN2C[C@@H](CC[C@@H]2C1)[C@H]3CCCCN3C=O
Multiflorine is a member of quinolizidines.
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3CC(=O)C=C4
Nuttalline is a quinolizidine alkaloid.
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3C[C@@H](CC4=O)O
(-)-Ormosanine is an alkaloid.
C1CCN[C@H](C1)[C@]23C[C@@H](C[C@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3
Panamine is an alkaloid.
C1CCN2C[C@@]34C[C@H]([C@H]2C1)C[C@H]5[C@H]3N(CCC5)[C@@H]6CCC[C@@H]4N6
Piptanthine is an alkaloid.
C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@@H]2NCCC4)[C@H]5CCCCN5C3
Retamine is a quinolizidine alkaloid.
C1CCN2C[C@H]3C[C@H]([C@@H]2C1)CN4[C@@H]3[C@H](CCC4)O
Rhombifoline is an alkaloid.
C=CCCN1C[C@@H]2C[C@@H](C1)C3=CC=CC(=O)N3C2
Templetine is an alkaloid.
C1CCN[C@@H](C1)[C@@]23C[C@H](C[C@@H]4[C@H]2NCCC4)[C@H]5CCCCN5C3
Thermospine is an alkaloid.
C1CCN2C[C@@H]3C[C@@H]([C@@H]2C1)CN4C3=CC=CC4=O
Tinctorine is an alkaloid.
CN1C[C@@H]2C[C@@H]([C@H]1CC=C)CN3C2=CC=CC3=O
Tsukushinamine A is a diazepane.
C=CC[C@@H]1[C@]23C=CCC(=O)N2C[C@H]4C[C@@H]3CN1C4
Buxamine E is a steroid alkaloid.
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CC[C@@H]4C(=C3)CC[C@@H](C4(C)C)N(C)C)C)C)N
Alpha-Chaconine is a steroid saponin and a glycoalkaloid.
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
Cyclopamine is a member of piperidines. It has a role as a glioma-associated oncogene inhibitor.
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1
Cyclovirobuxine C is a steroid alkaloid.
C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)O)N(C)C
Demissine is a steroid saponin.
C[C@H]1CC[C@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C)C)C
Germine is an alkaloid.
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H](C[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)(C)O
Sipeimine is an alkaloid.
C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@@H]6[C@@]5(CC[C@@H](C6)O)C)(C)O
Irehine is a corticosteroid hormone.
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)N(C)C
Kurchessine is an aza-steroid.
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)N(C)C)C)C)N(C)C
Paravallarine is a steroid. It has a role as a metabolite.
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)NC)C)C(=O)O1
Protoverine is an alkaloid.
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)[C@@H]([C@@H]([C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)O)O)(C)O
Solacapine is a steroid alkaloid.
C[C@@H]1C[C@@H]([C@H](NC1)[C@@H](C)[C@H]2[C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C)O)O
Solasodine is an oxaspiro compound and steroid alkaloid sapogenin with formula C27H43NO2 found in the Solanum (nightshade) family. It is used as a precursor in the synthesis of complex steroidal compounds such as contraceptive pills. It has a role as a plant metabolite, a teratogenic agent, a diuretic, an antifungal agent, a cardiotonic drug, an immunomodulator, an antipyretic, an apoptosis inducer, an antioxidant, an antiinfective agent, an anticonvulsant, a central nervous system depressant and an antispermatogenic agent. It is an azaspiro compound, an oxaspiro compound, an alkaloid antibiotic, a hemiaminal ether, a sapogenin and a steroid alkaloid. It is a conjugate base of a solasodine(1+).
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1
Veracevine is a cyclic hemiketal that is cevane that has an oxygen bridge from the 4alpha to the 9 position and is substituted by hydroxy groups at the 3beta, 4beta, 12, 14, 16beta, 17, and 20 positions. It has a role as an insecticide. It is a cyclic hemiketal, an alkaloid, a heptol, a tertiary amino compound, a tertiary alcohol and a secondary alcohol. It derives from a hydride of a cevane.
C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)O)O)C)O)O)O)(C)O
Zygadenine is an alkaloid.
C[C@H]1CC[C@H]2[C@@]([C@@H]3[C@@H](CN2C1)[C@@H]4C[C@@]56[C@H]([C@@]4([C@H]([C@@H]3O)O)O)CC[C@H]7[C@@]5(CC[C@@H]([C@]7(O6)O)O)C)(C)O
Theogallin is a gallate ester resulting from the formal condensation of gallic acid with the (5R)-hydroxy group of (-)-quinic acid (i.e. the hydroxy group on the same side of the cyclohexane ring as the carboxy group). It is a gallate ester, a monocarboxylic acid and a tertiary alcohol. It is functionally related to a gallic acid and a (-)-quinic acid.
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
Trichocarpin is a benzyl ester.
C1=CC=C(C=C1)COC(=O)C2=C(C=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Turgorin is a trihydroxybenzoic acid.
C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)[O-])O)O)O)O)C(=O)O
Anisodamine is a monocarboxylic acid.
CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3
Apohyoscine is a monocarboxylic acid.
CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)C(=C)C4=CC=CC=C4
Belladonnine is a carbonyl compound and a member of naphthalenes.
CN1C2CCC1CC(C2)OC(=O)[C@H]3CC[C@@](C4=CC=CC=C34)(C5=CC=CC=C5)C(=O)OC6CC7CCC(C6)N7C
(3S,4R)-3-Benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid is a benzoate ester.
CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O
Brugine is a tropane alkaloid.
CN1C2CCC1CC(C2)OC(=O)[C@@H]3CCSS3
Calystegin A3 is a member of piperidines.
C1CC2([C@@H]([C@@H](CC1N2)O)O)O
Calystegin B2 is a member of piperidines.
C1CC2([C@@H]([C@@H]([C@H](C1N2)O)O)O)O
(2R,3S)-3-Hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid is a tropane alkaloid.
CN1C2CCC1[C@H]([C@H](C2)O)C(=O)O
Knightinol is a tropane alkaloid.
CC(=O)O[C@@H]1CC2CCC([C@@H]1C(C3=CC=CC=C3)O)N2C
Littorine is a tropane alkaloid.
CN1C2CCC1CC(C2)OC(=O)[C@@H](CC3=CC=CC=C3)O
Strobamine is a citraconoyl group.
CN1C2CCC1C3=C(C2)O[C@@H](CC3=O)C4=CC=CC=C4
Valeroidine is a tropane alkaloid.
CC(C)CC(=O)O[C@@H]1CC2C[C@H](C(C1)N2C)O
Podophyllotoxone is a lactone and a lignan.
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C24)OCO5
Podorhizol beta-D-glucoside is a member of benzodioxoles, an aromatic ether, a gamma-lactone, a member of benzyl alcohols and a beta-D-glucoside. It is functionally related to a podorhizol.
COC1=CC(=CC(=C1OC)OC)[C@H]([C@@H]2[C@H](COC2=O)CC3=CC4=C(C=C3)OCO4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Saucernetin is a lignan.
C[C@H]1[C@@H]([C@@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Sesamolinol is a member of methoxybenzenes and a member of phenols.
COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O
Simplexoside is a glycoside and a lignan.
COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
Steganacin is a lactone and a lignan.
CC(=O)O[C@@H]1[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C(=C3C4=CC5=C(C=C14)OCO5)OC)OC)OC
Styraxin is a lignan.
COC1=C(C=CC(=C1)[C@H]2[C@H]3[C@@H](CO2)[C@@H](OC3=O)C4=CC5=C(C=C4)OCO5)O
(+)-syringaresinol is the (7alpha,7'alpha,8alpha,8'alpha)-stereoisomer of syringaresinol. It has a role as an antineoplastic agent. It is an enantiomer of a (-)-syringaresinol.
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O)OC
(+)-syringaresinol beta-D-glucoside is a beta-D-glucoside. It has a role as a metabolite. It is functionally related to a (+)-syringaresinol.
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC
Veraguensin is a lignan. It has a role as a metabolite.
C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Wuweizisu C is a tannin.
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]1C)OCO5)OC)OC)OCO3
Yangambin is a lignan.
COC1=CC(=CC(=C1OC)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C(=C4)OC)OC)OC
Cabucine is a yohimban alkaloid.
C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=C4C=C(C=C5)OC