description stringlengths 19 1.04k | isomeric_smiles stringlengths 44 100 | labels int64 0 1 |
|---|---|---|
Glucogallin is a gallate ester. | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)CN | 0 |
Chitinovorin C is a cephalosporin. | C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)I | 0 |
Armillaric acid is a benzoate ester and a sesquiterpenoid. | C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)C2=CC=CC=C2 | 0 |
Sesaminol is a furofuran that is cis-tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 6-hydroxy-1,3-benzodioxol-5-yl group at position 1S and a 1,3-benzodioxol-5-yl group at position 4S. It is metabolite found in sesame seeds. It has a role as a plant metabolite and an antioxidant. It is a member of benzodioxoles, a ... | C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3 | 0 |
(2S,3S)-2-[[[(2S)-1-[(2S,3S)-2-amino-3-methyl-1-oxopentyl]-2-pyrrolidinyl]-oxomethyl]amino]-3-methylpentanoic acid is a peptide. | CC1=C(C(=O)C2=C(C1=O)C[C@@H]3CN4[C@H]([C@H]2N3C)CC5=C([C@@H]4CNC(=O)C(=O)C)C(=O)C(=C(C5=O)C)OC)OC | 0 |
D-glucopyranuronic acid is a D-glucuronic acid in cyclic pyranose form. It has a role as an algal metabolite. It is a conjugate acid of a D-glucopyranuronate. It is an enantiomer of a L-glucopyranuronic acid. | C([C@H]([C@H]([C@@H]([C@H](C=O)NC(=O)N)O)O)O)O | 0 |
3beta-Hydroxy-5alpha-pregnan-20-one acetate is a steroid ester. | CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4[C@]5(CCN4C[C@@H]3C=C)C6=C(C=C(C=C6)O)NC5=O)NC7=CC=CC=C27 | 0 |
Aspidospermine is an indole alkaloid having the structure of aspirospermidine methoxylated at C-17 and acetylated at N-1. It derives from a hydride of an aspidospermidine. | C[C@@H]1C[C@@H](C=C2[C@]1(C[C@@H](CC2)C(=C)C)C)O | 0 |
Lys-Ile-Lys is an oligopeptide. | C([C@@H]1[C@@H]([C@@H](C(O1)(COP(=O)(O)O)O)O)O)OP(=O)(O)O | 0 |
3-O-Acetylhamayne is an alkaloid. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C | 0 |
6-phospho-beta-D-glucosyl-(1->4)-beta-D-glucose is a 6-phospho-beta-D-glucosyl-(1->4)-D-glucose in which the anomeric centre at the reducing end has beta-configuration. It is functionally related to a beta-cellobiose. | CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C | 0 |
L-gamma-glutamyl-L-cysteinyl-beta-alanine is a gamma-glutamylcysteine. It is a conjugate acid of a L-gamma-glutamyl-L-cysteinyl-beta-alaninate(1-). | CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C | 0 |
Methyl (1R,12S,20R)-12-ethyl-14-oxa-8,17-diazahexacyclo[10.7.1.01,9.02,7.013,15.017,20]icosa-2,4,6,9-tetraene-10-carboxylate is an alkaloid. | C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O | 0 |
Dilevalol hydrochloride is the hydrochloride salt of dilevalol. It contains a dilevalol(1+). | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C)O | 0 |
Ac-Gln-D-Phe-His-D-Pro-NH2 is a tetrapeptide comprising N(2)-acetyl-L-glutamine, D-phenylalanine, L-histidine and D-prolinamide residues coupled in sequence. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CCC(=O)C4)C)C | 0 |
Uvidin A is an oxacycle. | C[C@H]1CC2=C([C@H](O1)C)C(=O)C3=C(C2=O)C=CC=C3OC | 0 |
Botrydial is a cytotoxic fungal metabolite isolated from plant tissues infected by phytopathogen Botrytis cinerea. It has a role as a mycotoxin. | CS(=O)(=O)O.C1[C@@H]2[C@@H](C2N)CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F | 0 |
1H-Indol-3-ylacetyl-myo-inositol is a member of indole-3-acetic acids. | C(CC(=O)O)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N | 0 |
(S)-verapamil is a 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile that has S configuration. It is a conjugate base of a (S)-verapamil(1+). It is an enantiomer of a dexverapamil. | C[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CCSC)N | 0 |
Tetrahydropentoxyline is a member of the class of beta-carbolines that is 2,3,4,9-tetrahydro-1H-beta-carboline in which a hydrogen at positions 1 and 3 have been replaced by a (5S)-D-arabinityl and carboxy groups, respectively. It is a metabolite found in human urine. It has a role as an animal metabolite and a human u... | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCC=C)C(=O)O)C | 0 |
Methenolone acetate is a steroid ester. | C[C@@H]1C[C@H]2CC(=O)[C@@H]3C[C@H]2[C@H](C1)N(C3)C | 0 |
(-)-Acanthocarpan is a member of pterocarpans. | CC1=C[C@@H]2[C@@H](CC[C@H]3N2[C@H](C1)C[C@H]4N3C(=O)CCC4)O | 0 |
1-(2-Deoxy-alpha-D-erythro-pentofuranosyl)-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylic acid is a pyrimidine 2'-deoxyribonucleoside. | C[C@@]12[C@H]3[C@@H](OC=C[C@]3([C@@H]([C@@H]1O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
7-hydroxyisoflavone 7-O-beta-D-glucoside is a glycosyloxyisoflavone that is 7-hydroxyisoflavone attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It is functionally related to a 7-hydroxyisoflavone. | C1C=C2[C@H]3CN([C@H]2[C@@H]([C@H]1O)O)CC4=CC5=C(C=C34)OCO5 | 0 |
Fisetinidol is a tetrahydroxyflavan that is (2S)-flavan substituted by hydroxy groups at positions 3, 7, 3' and 4'. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a plant metabolite. It is a tetrahydroxyflavan and a catechin. It derives from a hydride of a (2S)-flavan. | C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)CO)OP(=O)(O3)O | 0 |
Fisetinidol-4beta-ol is a leucoanthocyanidin. | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O | 0 |
3-(beta-D-ribofuranosyl)uric acid is a (beta-D-ribofuranosyl)uric acid. | CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N | 0 |
Paramethasone acetate is a corticosteroid hormone. | C1C[C@H]2CN3C(=O)C=CC=C3[C@@H]4[C@H]2N(C1)CCC4 | 0 |
Epitiostanol is an organic molecular entity. | C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N | 0 |
3alpha,7beta-dihydroxy-12-oxo-5beta-cholanic acid is an oxo-5beta-cholanic acid that is ursodeoxycholic acid carrying an additional oxo substituent at position 12. It is an oxo-5beta-cholanic acid, a 12-oxo steroid, a 7beta-hydroxy steroid and a 3alpha-hydroxy steroid. It is functionally related to an ursodeoxycholic a... | CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCNC)C3=CC=C(C=C3)OC | 0 |
1D-myo-inositol 6-phosphate is a myo-inositol monophosphate in which the phosphate group is located at position 6. It has a role as a metabolite. It is functionally related to a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 6-phosphate(2-). | C1=CC=C(C(=C1)[C@@H]2[C@@](O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl | 0 |
(S)-versiconol is an optically active form of versiconol having S-configuration. It is a conjugate acid of a (S)-versiconol(1-). | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O | 0 |
Tetrahymanol is a pentacyclic triterpenoid having a 3beta- (21alpha-) hydroxy-substituted gammacerane structure. It derives from a hydride of a gammacerane. | CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)[C@H]5[C@H](O5)[C@@H]([C@H]3O)O | 0 |
(20S)-20-hydroxypregn-4-en-3-one is a 20-hydroxypregn-4-en-3-one. It has a role as a human metabolite and a mouse metabolite. | COC1=C2C3=CC=CC=C3C[C@@H]4C2=C(CCN4)C(=C1OC)O | 0 |
Yohimbine is an indole alkaloid with alpha2-adrenoceptor antagonist activity. It is produced by Corynanthe johimbe and Rauwolfia serpentina. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist and a dopamine receptor D2 antagonist. It is functionally related to a yohimbic acid. | C1[C@H]([C@@H]([C@H](O1)C2=CC3=C(C=C2)OCO3)CO)C(=O)C4=CC5=C(C=C4)OCO5 | 0 |
(2R,3R,4S,5R)-2-(6-amino-2-chloro-9-purinyl)-5-(hydroxymethyl)oxolane-3,4-diol is a purine nucleoside. | CC[C@@H]1CC[C@@]2(C[C@@H]([C@@H](CO2)CO)O)OC1 | 0 |
2-fluoroadenosine is a member of adenosines and an organofluorine compound. | CC[C@@H](C)[C@@H]1[C@]([C@H]2[C@@H](C[C@@](C[C@@H]2C(=O)[C@@]1(C)O)(C)O)C)(C)C(=O)CCO | 0 |
Goniothalenol is a furopyran. | CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@H]2O3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Atrasentan is a member of pyrrolidines. | C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
Beta-D-Glucosyl-2-hydroxycinnamate is a glycoside. It is functionally related to a hydroxycinnamic acid. | CC12CC[C@H](CC1CCC3C2C(=O)CC4(C3CCC4C(CO)O)C)O | 0 |
(+)-Plicamine is a quinolone. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OCC(C(=O)O)O)O)O)N | 0 |
(+/-)-gamma-Lycorane is an alkaloid. | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H](C(=O)C4)O)C)C)O)[C@@H](CCC(C)(C)O)O | 0 |
O-Methyllycorenine is an alkaloid. | C[C@]1(C[C@@H]([C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O)O | 0 |
7-Deoxypancratistatin is a member of phenanthridines. | CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=CC=CC=C6N5)OC)OC | 0 |
Dubiusine is an alkaloid. | CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O | 0 |
Cannabidiolic acid is a dihydroxybenzoic acid that is olivetolic acid in which the hydrogen at position 3 is substituted by a 3-p-mentha-1,8-dien-3-yl (limonene) group. It is a phytocannabinoid, a member of resorcinols, a polyketide and a dihydroxybenzoic acid. It is functionally related to an olivetolic acid. It is a ... | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C(=C3)O)O)O | 0 |
Pinobanksin 3-O-acetate is a member of dihydroflavonols. | C1=CC(=CC=C1[C@H]([C@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] | 0 |
Melibiitol is an alditol. It has a role as a mouse metabolite. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)O)O)O)O | 0 |
8-Deoxylactucin is a sesquiterpene lactone. | C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O | 0 |
Epiandrosterone is a 3beta-hydroxy steroid that is (5alpha)-androstane substituted by a beta-hydroxy group at position 3 and an oxo group at position 17. It has a role as an androgen and a human metabolite. It is a 17-oxo steroid, a 3beta-hydroxy steroid and an androstanoid. It is functionally related to a 5alpha-andro... | CCOC1=C(C2=CC=CC=C2C=C1)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O | 0 |
3alpha,17alpha-dihydroxy-5beta-pregnan-20-one is a 17alpha-hydroxy steroid that is 3alpha-hydroxy-5beta-pregnan-20-one carrying an additional hydroxy group at position 17alpha. It has a role as a human urinary metabolite. It is a corticosteroid hormone, a 20-oxo steroid, a 3alpha-hydroxy steroid, a 17alpha-hydroxy ster... | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CC=C4)CCC5=CC(=O)CC[C@H]35 | 0 |
(2R,4R)-1-[(2S)-5-(diaminomethylideneamino)-2-[(3-methyl-1,2,3,4-tetrahydroquinolin-8-yl)sulfonylamino]-1-oxopentyl]-4-methyl-2-piperidinecarboxylic acid is a peptide. | 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 | 0 |
(-)-indolactam V is a 9-membered ring that is a potent protein kinase C activator | C[C@@]1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4 | 0 |
Phorbol is a diterpenoid with the structure of tigliane hydroxylated at C-4, -9, -12(beta), -13 and -20, with an oxo group at C-3 and unsaturation at the 1- and 6-positions. It is a tetracyclic diterpenoid, an enone, a cyclic ketone, a tertiary alcohol and a tertiary alpha-hydroxy ketone. It derives from a hydride of a... | CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O | 0 |
2-Methyl-5alpha-androst-2-en-17beta-ol acetate is a steroid ester. | CN1C(=O)[C@]23CC4=CC=C[C@@H]([C@H]4N2C(=O)[C@]1(SS3)CO)O | 0 |
Alpha-D-manno-heptulopyranose is a D-manno-heptulose. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34 | 0 |
Beta-D-Glcp-(1->6)-beta-D-Glcp is a glycosylglucose in which two beta-D-glucose residues are linked (1->6). It has a role as an epitope. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CCC(=O)C4 | 0 |
Sarmentosin epoxide is a glycoside. | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | 0 |
Aromadendrene is a sesquiterpenoid. | C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C=CC3=O)C)C(C(=O)O2)(CO)O | 0 |
(2S)-5,7-dihydroxy-6,8-dimethylflavanone is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7 and methyl groups at positions 6 and 8. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two infl... | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Teleocidin B-3 is an amino acid amide. | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O | 0 |
1,2-O-Diacetylzephyranthine is an alkaloid. | C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)CN | 0 |
Obliquine is a member of isoquinolines. | C[C@H](CCC1=CC=CC=C1)NC[C@@H](C2=CC(=C(C=C2)O)C(=O)N)O | 0 |
Glepidotin B is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 5 and 7 and a prenyl group at position 8 respectively. It has a role as a plant metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols and a secondary alpha-hydroxy ketone. It is functionally relate... | C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CNCC(=O)O | 0 |
Beta-D-arabinofuranose 5-phosphate is an D-arabinose 5-phosphate that is beta-D-arabinofuranose attached to a phosphate group at position 5. It is functionally related to a beta-D-arabinofuranose. | CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2)(C)C)C)O | 0 |
Deoxybrevianamide E is a cyclic dipeptide that is brevianamide F (cyclo-L-Trp-L-Pro) substituted at position 2 on the indole ring by a 1,1-dimethylallyl group. It is a dipeptide, a member of indoles, a pyrrolopyrazine and an indole alkaloid. It is functionally related to a brevianamide F. | C(C[C@@H](C(=O)O)N)CN=C(N)N.C(CC(=O)O)[C@@H](C(=O)O)N | 0 |
Tryptoquivaline H is an alpha-amino acid ester. | CCCCCC(=O)CC[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O | 0 |
5beta-androstane-3alpha,17beta-diol is an androstane-3alpha,17beta-diol. | CCC(=O)O[C@@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@@H](C)CN(C)C | 0 |
({[(1R,2R)-2-(uracil-1-yl)cyclopentyl]oxy}methyl)phosphonic acid is a phosphonic acid consisting of 1-cyclopentyluracil having a phosphomethoxy group at position 2 on the cyclopentyl ring with (1R,2R)-trans-stereochemistry. It is functionally related to a uracil and a phosphonic acid. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4N)O | 0 |
N-Glycosyl-L-asparagine is a glyco-amino acid. | C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C1=C(C(=CC=C1)O)O)O | 0 |
Aldehydo-N-acetyl-D-mannosamine is an N-acetylmannosamine in open-chain aldehyde form with D-configuration. It has a role as a human metabolite. | CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | 0 |
Lacto-N-biose II is a N-acyl-hexosamine. | CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)[C@H](CCCCN)N | 0 |
3beta,7alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 7alpha. The 3beta-hydroxy epimer of chenodeoxycholic acid. It has a role as a human metabolite. It is a bile acid, a 7alpha-hydroxy steroid, a 3beta-hydroxy steroid and a... | CC(C)([C@@H]1[C@H](C2=C(C=C(C(=C2O1)C(=O)CCC3=CC=CC=C3)O)OC)C4=C(C=CC(=C4)C(=O)OC)O)O | 0 |
Floxuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-fluorouracil as the nucleobase; used to treat hepatic metastases of gastrointestinal adenocarcinomas and for palliation in malignant neoplasms of the liver and gastrointestinal tract. It has a role as an antineoplastic agent, an antimetabolite, an ant... | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OCCN(C=O)O)O)O | 0 |
Epinephrine bitartrate is the bitartrate salt form of epinephrine, a direct-acting sympathomimetic amine with bronchodilator and vasoconstricting activity. | C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
L-thyroxine is the L-enantiomer of thyroxine. It has a role as a thyroid hormone, an antithyroid drug, a human metabolite and a mouse metabolite. It is a thyroxine, an iodophenol, a 2-halophenol, a L-phenylalanine derivative and a non-proteinogenic L-alpha-amino acid. It is a conjugate acid of a L-thyroxine(1-). It is ... | CC(=CCC1=CC(=C(C(=C1O)O)CC=C(C)C)[C@@H]2CCC3=C(O2)C=C(C=C3)O)C | 0 |
Norethisterone acetate is a 3-oxo Delta(4)-steroid that is norethisterone in which the hydroxy group has been converted to its acetate ester. It has a role as a synthetic oral contraceptive and a progestin. It is a 3-oxo-Delta(4) steroid, a terminal acetylenic compound and an acetate ester. It is functionally related t... | CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C)O | 0 |
Spironolactone is a steroid lactone that is 17alpha-pregn-4-ene-21,17-carbolactone substituted by an oxo group at position 3 and an alpha-acetylsulfanyl group at position 7. It has a role as a diuretic, an aldosterone antagonist, an antihypertensive agent, an environmental contaminant and a xenobiotic. It is a steroid ... | CC(=O)O[C@@H]1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)OC)O)C3=CC=C(C=C3)O | 0 |
Prednisolone acetate is a corticosteroid hormone. | C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2C)C=CO3)C)C | 0 |
Pteroside Z is a glycoside. | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C(=C)OC(=O)C)C)C | 0 |
Tandospirone citrate is a citrate salt of tandospirone , comprising equimolar amounts of citric acid and tandospirone. It is an anxiolytic drug used in the treatment of anxiety disorders. It has a role as an anxiolytic drug and an antidepressant. It contains a tandospirone(1+). | CC(=CC(=O)O[C@H]1C[C@@H]2[C@H](C1=C)[C@@H]3[C@@H](CCC2=C)C(=C)C(=O)O3)C | 0 |
Estriol succinate is a steroid ester and a hemisuccinate. | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=CC=C3)O)O)O)O)O)O | 0 |
Podophyllotoxin is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing a 3,4,5-trimethoxyphenyl substituent. It is found in the roots and rhizomes of Podophyllum species and is used for the topical treatment of genital warts. It has a role as an antineoplastic agent, a keratolytic drug,... | C[C@@H]1C[C@@H](C2=C(C1)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)OC)O | 0 |
6-(1-deoxy-alpha-D-fructofuranos-1-C-yl)-alpha-D-fructofuranose is a glycosylfructose. | C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)O | 0 |
PC(O-16:0/O-1:0) is an ether lipid and a glycerophosphocholine. | C1=CC=C(C(=C1)C(=O)O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O | 0 |
Abietal is a derivative of abieta-7,13-diene having an oxo group on one of the gem-dimethyl groups. It derives from a hydride of an abieta-7,13-diene. | CC1=CN(C(=O)NC1=O)[C@]23C[C@H]2[C@@H]([C@H](C3)O)CO | 0 |
Nitrobenzene-d5 is a deuterated compound, a nitroarene and a C-nitro compound. It has a role as a NMR solvent. | C[C@@H]1C[C@@]2([C@@H]3[C@@H](CCC2=CC1=O)[C@@H]4CC[C@@H]([C@]4(CC3=O)C)C(=O)C)C | 0 |
Barnidipine hydrochloride is a dihydropyridine. | C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O | 0 |
(+)-dihydrokaempferol is a tetrahydroxyflavanone having hydroxy groupa at the 3-, 4'-, 5- and 7-positions. It has a role as a metabolite. It is a tetrahydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It is functionally related to a kaempferol. It is ... | C[C@@]12[C@H]3CC(C[C@H]3[C@@H](C(=C1C(=O)[C@H]2O)CO)O)(C)C | 0 |
Pachydictyol A is a diterpenoid. | C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CN(C6=O)C)(C(=O)OC)OC | 0 |
N(2)-malonyl-D-tryptophan is a D-tryptophan derivative. It is a conjugate acid of a N(2)-(carboxylatoacetyl)-D-tryptophanate(2-). | 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 | 0 |
Prednisolone phosphate is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid... | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C | 0 |
Pglu-glu-pro-amide is an oligopeptide. | CC1=C2C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]([C@H](C1)OC(=O)C)C(=C)C(=O)O4)(O3)C | 0 |
(R,R)-paclobutrazol is a 1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol in which both stereocentres have R configuration. It is an enantiomer of a (S,S)-paclobutrazol. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C | 0 |
Bardoxolone methyl is a member of cyclohexenones. | CC(C)C1=C2CC[C@@]3([C@@H]([C@]2(CC1)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C | 0 |
1-guanidino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having the phosphate at the 4-position and a guanidino group in place of the hydroxyl at position 1. It is a conjugate acid of a 1-guanidino-1-deoxy-scyllo-inositol 4-phosphate(1-). | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
5a-cholesta-7,24-dien-3b-ol is a cholestanoid. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
Taraxerol is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol. | C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O | 0 |
24-methylenecholesterol is a 3beta-sterol having the structure of cholesterol with a methylene group at C-24. It has a role as a mouse metabolite. It is a 3beta-sterol and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. | CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C=O)NC(=O)C | 0 |
11beta-17-Dihydroxy-6alpha-methylpregn-4-ene-3,20-dione is a corticosteroid hormone. | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CCl | 0 |
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