jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CN=CC(=C1N)CO
The molecule is an aminopyridine that is 4-aminopyridine which is substituted by a hydroxymethyl group at position 3. It is a potassium channel blocker which restores axonal conduction after spinal cord injury. It has a role as a potassium channel blocker. It is an aminopyridine, an aromatic amine and an aromatic primary alcohol. It derives from a 4-aminopyridine.
SMILES: C#C[C@H](O)/C=C/CCCCCCCCC/C=C\\CCCCCCCCC/C=C/[C@@H](O)C#C
The molecule is an enyne that is (4E,15Z,26E)-triaconta-4,15,26-triene-1,29-diyne substituted by hydroxy groups at positions 3 and 28 (the 3R,28R-stereoisomer). It has been isolated from the marine sponge Petrosia. It has a role as an animal metabolite, a marine metabolite and an antineoplastic agent. It is a secondary alcohol, a terminal acetylenic compound, a diol and an enyne.
SMILES: CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N
The molecule 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 derives from a 2-diethylaminoethanol.
SMILES: C1C2CC(=O)N2CC1SCCN
The molecule is a member of the class of azabicycloalkanes that is 1-azabicyclo[3.2.0]heptan-7-one substituted at position 3 by a (2-aminoethyl)thio group. It is a beta-lactam, an azabicycloalkane, an aliphatic sulfide and a primary amino compound.
SMILES: 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
The molecule 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.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It derives from a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoic acid. It is a conjugate acid of a (14Z,17Z,20Z,23Z,26Z,29Z)-dotriacontahexaenoyl-CoA(4-).
SMILES: CC(CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)[NH3+]
The molecule is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino group of 3-aminobutyryl-CoA; major species at pH 7.3. It is a conjugate base of a 3-aminobutyryl-CoA.
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
The molecule is a dihydroxy-5beta-cholanic acid with hydroxy groups located at positions 3beta and 6beta. It has a role as a metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 3beta-hydroxy steroid and a 6beta-hydroxy steroid.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O
The molecule is a fatty acid-taurine conjugate derived from nervonic acid. It derives from a (15Z)-tetracosenoic acid. It is a conjugate acid of a N-nervonoyltaurine(1-).
SMILES: C[C@H]1CCC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C)C
The molecule is a triterpene that is docosahydropicene substituted by 8 methyl groups at positions 2, 2, 4a, 6a, 8a, 9, 12b and 14a. It has a role as a metabolite.
SMILES: C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a myricetin O-glucoside that is myricetin with a alpha-D-glucosyl residue attached at position 3. It has a role as a metabolite. It is an alpha-D-glucoside, a monosaccharide derivative, a myricetin O-glucoside and a pentahydroxyflavone. It derives from an alpha-D-glucose.
SMILES: CCCCCC/C=C\\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a hexadecenoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of palmitoleyl-CoA. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a palmitoleoyl-CoA.
SMILES: C1CCCOCC1
The molecule is a saturated organic heteromonocyclic parent that is cycloheptane in which one of the methylene groups is replaced by oxygen. It is a saturated organic heteromonocyclic parent and a cyclic ether.
SMILES: CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCC)([C@](C(=O)O3)(C)O)O
The molecule is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has a role as an EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor and a calcium channel blocker. It is a sesquiterpene lactone, an organic heterotricyclic compound and a butyrate ester.
SMILES: CC(=CCC/C(=C/C(=O)O)/C)C
The molecule is a polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has a role as a pheromone, an EC 1.14.18.1 (tyrosinase) inhibitor, a plant metabolite, an antifungal agent and a melanin synthesis inhibitor. It is a polyunsaturated fatty acid, a methyl-branched fatty acid, a monoterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a geranate.
SMILES: C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N
The molecule is a chloroaniline that consists of two 2-chloroaniline units joined by a methylene bridge. It has a role as a metabolite.
SMILES: COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)O)O)O)O
The molecule is a disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end.
SMILES: CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O
The molecule is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid substituted at position 2 by a piperazin-1-yl group and at position 8 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a N-arylpiperazine, a pyridopyrimidine and a quinolone antibiotic.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
The molecule is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha It has a role as an epitope.
SMILES: CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of perindopril, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a conjugate base of a perindopril.
SMILES: C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N
The molecule is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a monocarboxylic acid amide, a member of ureas, an azabicycloalkane and a hydroxylamine O-sulfonic acid. It is a conjugate acid of an avibactam(1-).
SMILES: C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)OP(=O)([O-])[O-])[NH+]=C(N)N)O)[NH+]=C(N)N)O)(CO)O
The molecule is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate.
SMILES: COC(=O)N1CCCC1CO
The molecule is a carbamate ester that is the methyl ester of 2-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.
SMILES: CCCCCCC(C(/C=C/C(CCCCCCC(=O)O)O)O)O
The molecule is an olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus. It has a role as a plant metabolite and an antifungal agent. It is an olefinic fatty acid and a hydroxy monounsaturated fatty acid.
SMILES: C1[C@H](O[C@H](C2=C1C(=C(C=C2)O)O)C[NH3+])C34CC5CC(C3)CC(C5)C4
The molecule is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol.
SMILES: CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)O
The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It is a conjugate acid of a thymidine 3'-monophosphate(2-).
SMILES: C(CC(=O)[O-])/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](C/C=C\\C/C=C\\CCO)O
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H](O[C@@H]([C@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)CO)CO)O)O
The molecule is a branched amino oligosaccharide that is a pentasaccharide comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues all linked in sequence (1->4), to the mannosyl residue of which are linked an N-acetyl-beta-D-glucosaminyl residue [via a (1->4) linkage], an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-alpha-D-mannosyl(1->6) linear tetrasaccharide chain [linked (1->6)], and an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)]-alpha-D-mannosyl branched heptasaccharide unit [linked (1->3)]. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C(=C(C=C4[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)O)O)O)C(=O)C(=C3)O)O
The molecule is a biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has a role as an antioxidant, a chelator, a plant metabolite, a radiation protective agent and an antibacterial agent. It is a polyphenol and a biflavonoid.
SMILES: CCCN1C(=NC(=C1C2=NC(=NC=C2)NC3CC3)C4=CC(=C(C=C4)Cl)Cl)C5CCN(CC5)C
The molecule is a member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is an aminopyrimidine, a piperidinylimidazole, a dichlorobenzene, a member of cyclopropanes and a tertiary amino compound.
SMILES: CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC(=C(C=C2)OC3=NC=NC4=C3C=NN4)F
The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has a role as a tyrosine kinase inhibitor and a Wnt signalling inhibitor. It is a member of phenylureas, a pyrazolopyrimidine, an aromatic ether, a member of isoxazoles and a member of monofluorobenzenes.
SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
The molecule is the organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide. It has a role as a surfactant and a detergent. It is a quaternary ammonium salt and an organic bromide salt. It contains a cetyltrimethylammonium ion.
SMILES: CC(=CCC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C
The molecule is a member of the juvenile hormone family of compounds that is the methyl ester of farnesoic acid. Found in several species of crustaceans. It has a role as a crustacean metabolite. It is a juvenile hormone, an enoate ester and a fatty acid methyl ester. It derives from a farnesoic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@H](C(=O)[O-])O
The molecule is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexacosanoic acid.
SMILES: COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)O)O)O
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
SMILES: CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=C(C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O
The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside.
SMILES: CC(=O)O[C@@H]([C@H]1COC(=O)[C@@H]1C(=O)C2=CC3=C(C=C2)OCO3)C4=CC(=C(C=C4)OC)OC
The molecule is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O)O
The molecule is a glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has a role as a ceramide allergen. It derives from an alpha-D-galactose.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O
The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
SMILES: C1=CC(=CC=C1CC2=CC=C(C=C2)N=C=O)N=C=O
The molecule is a diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as a hapten and an allergen. It derives from a hydride of a diphenylmethane.
SMILES: CC/C=C\\CC(=O)/C=C/C=C\\C=C\\C=C\\[C@H]([C@H](C/C=C\\CCC(=O)O)O)O
The molecule is a resolvin that is docosa-4Z,9E,11E,13Z,15E,19Z-hexaenoic acid which is substituted by hydroxy groups at the 7 and 8 positions as well as an oxo group at the 17-position (the 7S,8R-stereoisomer). It has a role as a human xenobiotic metabolite. It is a diol, an oxo fatty acid, a resolvin, an enone, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 17-oxoresolvin D1(1-).
SMILES: COC(=O)C1CC(=O)C2=C1C3=C(C(=C(C=C3C(=O)O2)O)O)O
The molecule is an organic heterotricyclic compound that is 1,2,3,5-tetrahydrocyclopenta[c]isochromene substituted by hydroxy groups at positions 7, 8 and 9, oxo groups at positions 3 and 5 and a methoxycarbonyl group at position 1. Isolated from Phyllanthus urinaria and Phyllanthus niruri, it exhibits vasorelaxant activity. It has a role as a metabolite, a vasodilator agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a radical scavenger and a platelet aggregation inhibitor. It is an organic heterotricyclic compound, a delta-lactone, a member of phenols and a cyclic ketone.
SMILES: C1CCN(C(=O)C1)CCCCBr
The molecule is a member of the class of delta-lactams that is 2-piperidinone in which the amide hydrogen is replaced by a 4-bromobutyl group. It is a delta-lactam and an organobromine compound.
SMILES: C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)O)C)O)C
The molecule is an ergostanoid that is (22E)-ergosta-7,22-diene substituted by hydroxy groups at position 3 and 5 and an oxo group at position 6 (the 3beta,5alpha stereoisomer). It has been isolated from Aspergillus ochraceus. It has a role as an Aspergillus metabolite. It is an ergostanoid, a 3beta-hydroxy steroid, a 5alpha-hydroxy steroid, a 6-oxo steroid and a tertiary alpha-hydroxy ketone.
SMILES: C[C@]12CC[C@@](C[C@H]1[C@@]3(CC=C4C(=CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)C(=O)O
The molecule is a pentacyclic triterpenoid that belongs to the group of D:C-friedooleanane type triterpenoids. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O
The molecule is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,8Z,11Z,14Z)-3-hydroxyicosatrienoyl-CoA(4-).
SMILES: C1=CC2=C(C=C1O)C(=CN2)C[C@H](C(=O)O)N
The molecule is the D-enantiomer of 5-hydroxytryptophan. It is a 5-hydroxytryptophan, a D-tryptophan derivative and a D-alpha-amino acid. It is an enantiomer of a 5-hydroxy-L-tryptophan.
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)[O-])O
The molecule is a (2S)-2-hydroxy monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of (S)-3-phenyllactic acid. It is a 3-phenyllactate and a (2S)-2-hydroxy monocarboxylic acid anion. It is a conjugate base of a (S)-3-phenyllactic acid. It is an enantiomer of a (R)-3-phenyllactate.
SMILES: C[C@H](CCCC(C)C)[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
The molecule is a cholestanoid that is (5alpha)-cholestane substituted by a beta-hydroxy group at position 3. It is a cholestanoid and a 3beta-hydroxy steroid. It derives from a hydride of a 5alpha-cholestane.
SMILES: [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
The molecule 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.
SMILES: C1=CC=C(C=C1)C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O
The molecule is a member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer).
SMILES: C/C=C(\\C)/C(=O)OC[C@]1(CCC[C@H]2[C@]1([C@H](C[C@H]([C@]2(C)CCC3=CC(=O)OC3)C)O)CO)O
The molecule is a diterpene lactone isolated from the whole plant Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, a butenolide, a carbobicyclic compound, an enoate ester and a triol. It derives from a tiglic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O)O)O
The molecule is an amino disaccharide consisting of a 3-deoxy-4-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: CC(C)CCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
The molecule is a methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-methylpentanoic acid. It is a methyl-branched fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from an isocaproic acid. It is a conjugate acid of a 4-methylpentanoyl-CoA(4-).
SMILES: CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2N=CC3=C(C=CC4=CC=CC=C43)O
The molecule is a benzamide obtained by formal condensation of the carboxy group of 2-{[(2-hydroxy-1-naphthyl)methylene]amino}benzoic acid with the amino group of 1-phenylethylamine. It has a role as an anti-inflammatory agent, an EC 3.5.1.98 (histone deacetylase) inhibitor and a Sir2 inhibitor. It is a member of benzamides, an aldimine and a member of naphthols. It derives from an anthranilic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O
The molecule is a sphingomyelin d18:1 obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of sphingosine. It is a sphingomyelin d18:1 and a sphingomyelin 43:1. It derives from a pentacosanoic acid.
SMILES: CC(C)(C)NC1=NC(=NC(=N1)SC)NC(C)(C)C
The molecule is a diamine. It has a role as an antifouling biocide and a metabolite. It derives from a hydride of a 1,3,5-triazine.