mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)CC(=O)C=C3[C@]12C</smiles> is A limonoid that is azadiradione in which the furanyl group at position 17 is replaced by a hydrogen. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is azadiradione.    It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>CCCCCCC\C=C\C=C\C(=O)N1CCCC1</smiles> is 1-[(2E,4E)-2,4-dodecadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as N-acylpyrrolidine.
The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)C(=O)O</smiles> is a monohydroxybenzoic acid that is p-salicylic acid with bromo- substituents at C-3 and C-5 of the benzene ring. It has a role as a marine xenobiotic metabolite. It is a monohydroxybenzoic acid and a dibromobenzene. It derives from a benzoic acid and a 2,6-dibromophenol. It is a conjugate acid of a 3,5-dibromo-4-hydroxybenzoate and a 3,5-dibromo-4-oxidobenzoate(2-).
The molecule <smiles>CCCCCCC\C=C/[C@H](O)C#CC#C[C@@H](O)C=C</smiles> is falcarindiol. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(N1[C@H](CN(C(=O)C)[C@H](C1)CC2=CC=CC=C2)CC3=CC(OC)=C4OCOC4=C3)/C=C/C5=CC=CC=C5</smiles> is Hancockiamide C. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>COC1=C(C=C(C=C1)C(C(=O)NC2CCCC2)N(CC3=CC=C(C=C3)F)C(=O)C4=CC=NN4)OC</smiles> is N-[2-(cyclopentylamino)-1-(3,4-dimethoxyphenyl)-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-1H-pyrazole-5-carboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC=C3[C@]12C)C1COC(=O)C1</smiles> is A limonoid that is 20,21,22,23-tetrahydroazadirone substituted by an additional oxo group at position 23. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is azadirone.     It is also related to or classified as acetate ester . It is also related to or classified as butan-4-olide, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>CCCCC\C=C\C=C\C(=O)N1CCCC1</smiles> is 1-[(2E,4E)-2,4-decadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as N-acylpyrrolidine.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> is 3-O-(beta-D-glucopyranosyl)-2alpha-hydroxyisomotiol. It is also related to or classified as glycoside . It is also related to or classified as triterpenoid .
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](CO)OP(=O)([O-])[O-])O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of 7,8-dihydroneopterin 2'-phosphate. It is a conjugate base of a 7,8-dihydroneopterin 2'-phosphate.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C=C3[C@]12C)C1=CCOC1=O</smiles> is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, an acetoxy group at position 7 and a 2-oxo-2,5-dihydrofuran-3-yl group at position 17. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite.    It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(CCCCCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(9E)-10-(3,4-methylenedioxyphenyl)-9-decenoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC/C=C/C(=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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,7Z,10Z,13Z,16Z)-docosapentaenoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (2E,7Z,10Z,13Z,16Z)-docosapentaenoyl-CoA(4-).
The molecule <smiles>O1[C@@H]([C@H](O)[C@@H](O)[C@H]1O)CO</smiles> is A D-xylofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-xylofuranose . It is also related to or classified as pentose .
The molecule <smiles>COC1=C(O)C=C(CCN)C=C1</smiles> is A monomethoxybenzene that is dopamine in which the hydroxy group at position 4 is replaced by a methoxy group. It has the role of human metabolite. It has the role of rat metabolite. Its functional parent is dopamine.  It is also related to or classified as phenols . It is also related to or classified as phenylethylamine . It is also related to or classified as monomethoxybenzene, primary amino compound.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](C(=O)C(O)=C3c3ccoc3)[C@]12C</smiles> is A limonoid that is 4,4,8-trimethylandrosta-1,16-diene substituted by a furan-3-yl group at position 17, oxo groups at positions 3 and 15, a hydroxy group at position 16 and an acetoxy group at position 7. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite.   It is also related to or classified as enol .   It is also related to or classified as acetate ester . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(CC\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(4E,10E)-11-(3,4-methylenedioxyphenyl)-4,10-undecadienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC(C)(C(=O)O)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl</smiles> is a monocarboxylic acid that is 2-methylpropanoic acid substituted by a 4-(4-chlorobenzoyl)phenoxy group at position 2. It is a metabolite of the drug fenofibrate. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is a chlorobenzophenone, a monocarboxylic acid and an aromatic ketone.
The molecule <smiles>[H]C(CCC(O)=O)=CC(O)=O</smiles> is A hexenedioic acid where the C=C double bond is located at the 2-position. It is a conjugate acid of hex-2-enedioate. It is also related to or classified as hexenedioic acid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@]3(O)c3ccoc3)[C@]12C</smiles> is A limonoid that is 17-epiazadiradione substituted by a hydroxy group at position 17. Isolated from Azadirachta indica, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 17-epiazadiradione. It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as acetate ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>COc1nc(C)nc(Cl)c1NC1=NCCN1</smiles> is Moxonidine. It is also related to or classified as organohalogen compound . It is also related to or classified as pyrimidines.
The molecule <smiles>CC1(C2=CC=CC=C2N(C1=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C.Cl</smiles> is a hydrochloride resulting from the formal reation of equimolar amount of LY-310762 with hydrogen chloride. A potent and selective antagonist for the 5-hydroxytryptamine 1D (5-HT1D) receptor. It has a role as a receptor modulator and a serotonergic antagonist. It contains a LY-310762(1+).
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the mannosyl group is substituted at position 3 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man group and at position 6 by a beta-D-GlcNAc-(1->2)-alpha-D-Man group. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide, amino sugar.
The molecule <smiles>CC1=CC=C(C=C1)OC(=O)C2=C(C3=C(S2)N=CN(C3=O)C)C</smiles> is 3,5-dimethyl-4-oxo-6-thieno[2,3-d]pyrimidinecarboxylic acid (4-methylphenyl) ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C(=O)C=C3[C@]12C)c1ccoc1</smiles> is A  limonoid that is the C-17 epimer of azadiradione. It has been isolated from Azadirachta indica. It has the role of plant metabolite.     It is also related to or classified as acetate ester . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(\C=C\C=C\CCCC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4E,10E)-10-(3,4-methylenedioxyphenyl)-2,4,10-undecatrienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O</smiles> is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It derives from a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-).
The molecule <smiles>[C@]123[C@](C(=O)[C@]([C@@]1(CC[C@@]4([C@]5(C=CC(C([C@@]5(C[C@H]([C@@]24C)OC(=O)C6=CC=CC=C6)[H])(C)C)=O)C)[H])C)(C7=COC=C7)[H])([H])O3</smiles> is A  limonoid that is  epoxyazadiradione in which the acetyl group has been replaced by a benzoyl group. It has been isolated from Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is epoxyazadiradione.  It is also related to or classified as 3-oxo-Delta(1) steroid . It is also related to or classified as epoxy steroid, furans, pentacyclic triterpenoid, benzoate ester, cyclic terpene ketone, limonoid.
The molecule <smiles>O=C(\C=C\C=C/CC\C=C\c1ccc2OCOc2c1)N1CCCC1</smiles> is 1-[(2E,4Z,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as benzodioxoles.
The molecule <smiles>C=C[C@@]1(CC(=CC1=O)NC=O)O</smiles> is an alicyclic ketone which is 3-oxocyclopent-1-ene substituted by a formamido group at position 1 as well as vinyl and hydroxy groups at position 4. It is isolated from a marine derived fungus Myrothecium sp. and acts as an inhibitor of tyrosinase enzyme (EC 1.14.18.1). It has a role as a metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is a member of formamides, a tertiary alcohol, an alicyclic ketone and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC1CC2=C(S1)C(=O)N(C(=N2)SCC(=O)NC3=C(C=CC(=C3)Cl)OC)CCOC</smiles> is N-(5-chloro-2-methoxyphenyl)-2-[[3-(2-methoxyethyl)-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]thio]acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)[C@H]4O[C@@]34[C@]12C)c1ccoc1</smiles> is A limonoid that is  azadiradione with an epoxy group across positions 14 and 15. Isolated from Azadirachta indica it exhibits insecticidal activitry against mosquitoes. It has the role of insecticide. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is azadiradione.   It is also related to or classified as epoxide .   It is also related to or classified as acetate ester . It is also related to or classified as furans, pentacyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>CCCCC\C=C\C=C\C=C\C(=O)N1CCCC1</smiles> is 1-[(2E,4E,6E)-2,4,6-dodecatrienoyl]pyrrolidine. It has the role of metabolite. It is also related to or classified as N-acylpyrrolidine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[NH3+]</smiles> is a phosphatidylethanolamine 34:1 obtained by transfer of a proton from the amino to the phosphate group of 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a tautomer of a 1-oleoyl-2-palmitoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C1CN(CCN1CCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)CC4=CC=CC=C4</smiles> is N-(4-phenylmethoxyphenyl)-3-[4-(phenylmethyl)-1-piperazinyl]propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino disaccharide consisting of a beta-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-glucopyranose residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is beta-D-glucose. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@@]3(O)c3ccoc3)[C@]12C</smiles> is A limonoid that is azadiradione substituted by a hydroxy group at position 17. It has been isolated from Azadirachta indica. It has the role of enzyme inhibitor. It has the role of metabolite. It has the role of plant metabolite. Its functional parent is azadiradione. It is also related to or classified as tertiary alpha-hydroxy ketone .     It is also related to or classified as acetate ester . It is also related to or classified as tertiary alcohol . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>COc1cc(CCC(=O)n2cccc2)cc(OC)c1OC</smiles> is 3-(3,4,5-timethoxyphenyl)propanoylpyrrole. It has the role of metabolite. It is also related to or classified as amine .
The molecule <smiles>C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F</smiles> is a fluorocarbon that is decalin in which every hydrogen is replaced by fluorine. Capable of dissolving large quantities of oxygen, it has been used as the basis of an artificial blood substitute. It has a role as a blood substitute and a solvent. It derives from a hydride of a decalin.
The molecule <smiles>Cc1c(O)c(C)c2O[C@@H](CC(=O)c2c1O)c1ccc(O)cc1</smiles> is farrerol. It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C</smiles> is A glucocorticoid that is prednisone carrying a hydroxy group at the 6alpha position. It is a metabolite of prednisone found in human urine. It has the role of human urinary metabolite. Its functional parent is prednisone. It is also related to or classified as primary alpha-hydroxy ketone . It is also related to or classified as tertiary alpha-hydroxy ketone .      It is also related to or classified as 11-oxo steroid . It is also related to or classified as C21-steroid . It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 21-hydroxy steroid, 6alpha-hydroxy steroid, 20-oxo steroid.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C(O)=C3[C@]12C)c1ccoc1</smiles> is A limonoid that is azadiradione substituted by a hydroxy group at position 15. It has been isolated from Azadirachta indica. It has the role of plant metabolite. Its functional parent is azadiradione.   It is also related to or classified as enol .   It is also related to or classified as acetate ester . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>COc1cc(CCC(=O)n2cccc2)cc(OC)c1O</smiles> is 3-(4-hydroxy-3,5-dimethoxyphenyl)propanoylpyrrole. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC=2C3=C(C(=C(CC=C(C)C)C=C3)CC=C(C)C)NC2C(C=C)(C)C)C</smiles> is Arestrictin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a gamma-glutamylalanine obtained by formal condensation of the gamma-carboxy group of L-glutamic acid with the amino group of L-alanine. It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a gamma-Glu-Ala(1-).
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)COP(=O)(O)O</smiles> is a cyclitol phosphate that is validamine carrying a single monophosphate substituent at position 7. It is an amino cyclitol and a cyclitol phosphate. It derives from a validamine. It is a conjugate acid of a validamine 7-phosphate(1-).
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](OC(=O)c4ccccc4)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1</smiles> is A  limonoid that is the benzoate ester of nimbocinol. It has been isolated from Azadirachta indica. It has the role of plant metabolite. Its functional parent is nimbocinol. It is also related to or classified as furans, tetracyclic triterpenoid, benzoate ester, cyclic terpene ketone, limonoid.
The molecule <smiles>CCCCC\C=C\C=C\C(=O)NCCc1ccc(O)c(OC)c1</smiles> is (2E,4E)-N-[(4-hydroxy-3-methoxyphenyl)ethyl]-2,4-decadienamide. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(C(CC(=O)[O-])[NH3+])C(=O)[O-]</smiles> is a beta-amino-acid anion that is the conjugate base of isoglutamic acid, obtained by deprotonation of the carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of an isoglutamic acid.
The molecule <smiles>COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)COC(=O)C3=CC=CC=C3O</smiles> is 2-[[2-[(2-hydroxyphenyl)-oxomethoxy]-1-oxoethyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid methyl ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[H][C@]1(CSC(=O)N1)[C@@]1(O)C[C@H]2C[C@@H](CC[C@H](C)\C=C/CC\C(C)=C/C(=O)O2)O1</smiles> is A macrolide consisting of a 14-membered bicyclic lactone attached to the rare 2-thiazolidinone moiety. It is obtained from the Red Sea sponge Latrunculia magnifica. It has the role of metabolite. It has the role of toxin. It has the role of actin polymerisation inhibitor. It is also related to or classified as macrolide . It is also related to or classified as oxabicycloalkane, thiazolidinone, cyclic hemiketal.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@]4(C)C=CC(=O)C(C)(C)[C@@H]4C[C@@H](O)[C@@]3(C)C1=CC(=O)[C@H]2c1ccoc1</smiles> is A tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by a oxo groups at positions 3 and 16, a hydroxy group at position 7 and a furan-3-yl group at position 17. It has been isolated from Azadirachta indica. It has the role of plant metabolite. It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>CCCCC\C=C\C=C\C(=O)NCCS(C)=O</smiles> is (2E,4E)-N-[2-(methylsulfinyl)ethyl]-2,4-decadienamide. It has the role of metabolite. It is also related to or classified as fatty amide.
The molecule <smiles>C1[C@@]2(C=3CC[C@@]4([C@](C3CC[C@]2(C([C@H]([C@@H]1OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)C)[H])(C)CC[C@]6([C@]4(CC[C@@H]6C(C)C)[H])C)C)C</smiles> is 3-O-(beta-D-glucopyranosyl)-2alpha-acetoxyisomotiol. It is also related to or classified as glycoside . It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)CN</smiles> is a propanone consisting of acetone having an amino group at the 1-position. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a methyl ketone and a member of propanones. It derives from an acetone. It is a conjugate base of an ammonioacetone.
The molecule <smiles>ClC1=C(O)C(=CC(=C1)OCC2=C(O)C=CC(=C2)O)CO</smiles> is Terrestrol D. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1</smiles> is famotidine. It has the role of H2-receptor antagonist. It has the role of anti-ulcer drug. It has the role of P450 inhibitor.  It is also related to or classified as sulfonamide . It is also related to or classified as guanidines, 1,3-thiazoles.
The molecule <smiles>CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](C(=O)C=C3[C@]12C)c1ccoc1</smiles> is A  tetracyclic triterpenoid that is 4,4,8-trimethylandrosta-1,14-diene substituted by oxo groups at positions 3 and 16, an acetoxy group at position 7 and a furan-3-yl group at position 17. Isolated from Azadirachta indica, it exhibits antimycobacterial and anti-inflammatory activities. It has the role of antimycobacterial drug. It has the role of anti-inflammatory agent. It has the role of plant metabolite.     It is also related to or classified as acetate ester . It is also related to or classified as furans, tetracyclic triterpenoid, cyclic terpene ketone, limonoid.
The molecule <smiles>COc1c(O)c2CCCC[C@H](O)CCc3ccc(O)c(c3)-c(c2)c1OC</smiles> is (+)-aR,11S-Myricanol. It has the role of metabolite. It is also related to or classified as biphenyls.
The molecule <smiles>CN1C=C(N=C1)CCN</smiles> is a primary amino compound that is the N(tele)-methyl derivative of histamine. It has a role as a human metabolite and a mouse metabolite. It is a member of imidazoles and a primary amino compound. It derives from a histamine. It is a conjugate base of a N(tele)-methylhistaminium.
The molecule <smiles>CCOC(=O)C1=C(N=C(C(=C1)C#N)N2CCN(CC2)C3=CC=CC=N3)C4=CC=CC=C4</smiles> is 5-cyano-2-phenyl-6-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinecarboxylic acid ethyl ester. It is also related to or classified as piperazines, pyridines.
The molecule <smiles>CC[C@H](C)CCc1c(O)c(C)c(O)c2C(=O)c3cccc(O)c3C(=O)c12</smiles> is lupinacidin C. It has the role of metabolite. It is also related to or classified as trihydroxyanthraquinone.
The molecule <smiles>CC(C)=CCOc1ccc(C(=O)\C=C\c2ccc(O)cc2)c(O)c1</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at position 4 and 2' and a (3-methylbut-2-en-1-yl)oxy group at position 4'. It has been isolated from Lonchocarpus neuroscapha. It has the role of antibacterial agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. It is also related to or classified as chalcones . It is also related to or classified as polyphenol, aromatic ether.