mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1([C@@H](C)CC)N(C)c2ccc(c3[nH]cc(C[C@@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)NC1=O)c23)C(C)(C)C=C</smiles> is Methylpendolmycin-14-O-alpha-glucoside. It has the role of metabolite. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 2'. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)CO)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C</smiles> is an undecaprenyldiphospho-N-acetyl-(N-acetylglucosaminyl)muramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-L-lysyl-D-alanyl-D-alanine. It has a role as a mouse metabolite. It is a conjugate acid of a lipid II(3-).
The molecule <smiles>[H][C@]1(Nc2ccc(c3[nH]cc(C[C@@H](CO)NC1=O)c23)C(C)(C)C=C)[C@@H](C)CC</smiles> is 13-N-demethyl-methylpendolmycin. It has the role of metabolite. It is also related to or classified as indoles.
The molecule <smiles>ClC(O)=O</smiles> is chlorocarbonic acid. Its functional parent is carbonic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)=CCC\C(C)=C\Cc1c(O)cc2O[C@@H](CC(=O)c2c1O)c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy group at positions 5, 7, 3' and 4' and a geranyl group at position 6. Isolated from Macaranga tanarius and propolis collected in Okinawa, it exhibits radical scavenging activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>C1=CC(=CC=C1[C@H]2[C@H]3[C@H]([C@@H](C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)O)O)O</smiles> is a tetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as an antioxidant, an antifungal agent and a plant metabolite. It is a polyphenol, a stilbenoid and a carbopolycyclic compound. It derives from a resveratrol.
The molecule <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1c[nH]c2ccccc12</smiles> is Marinacarboline D. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>FC(C(O[2H])=O)=C([2H])[2H]</smiles> is deuterio 3,3-dideuterio-2-fluoroprop-2-enoate. It is also related to or classified as organohalogen compound . It is also related to or classified as carboxylic acid .
The molecule <smiles>OC[C@@]1(O)CO[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@H]2Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)cc2)[C@@H]1O</smiles> is A glycosyloxyflavone that is the 6''-malanoate ester of apiin. It has the role of plant metabolite. Its functional parent is apiin.   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as malonate ester, dihydroxyflavone, disaccharide derivative.
The molecule <smiles>CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)[O-])OC</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 2-methoxyacetaminophen sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a drug metabolite. It is a conjugate base of a 2-methoxyacetaminophen sulfate.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccccc1</smiles> is Marinacarboline C. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCCN1</smiles> is a tripeptide composed of L-proline, L-glutamic acid and L-isoleucine joined in sequence by peptide linkages. It derives from a L-proline, a L-glutamic acid and a L-isoleucine.
The molecule <smiles>CC(=O)Nc1ccccc1C(N)=O</smiles> is A member of the class of benzamides that is benzamide substituted by an acetylamino group at position 2. It is an antibiotic isolated from Streptomyces aurantiogriseus and has been shown to exhibit antifungal activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antifungal agent. It is also related to or classified as acetamides, benzamides.
The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC)OC)OC)COC</smiles> is a diterpene alkaloid with formula C33H47NO9, originally isolated from Aconitum carmichaeli. It has a role as a plant metabolite. It is a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a secondary alcohol, a tertiary alcohol, a diol and a tertiary amino compound. It derives from a hydride of an aconitane.
The molecule <smiles>C(CCN)[C@@H](C(O)=O)NC(=O)C</smiles> is an N(2)-acyl-L-ornithine where the acyl group is specified to be acetyl. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite.  It is also related to or classified as acetyl-L-ornithine . It is also related to or classified as N2-acyl-L-ornithine.
The molecule <smiles>CC(=O)c1nc(cc2c3ccccc3[nH]c12)C(=O)NCCc1ccc(O)cc1</smiles> is marinacarboline B. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as phenols . It is also related to or classified as methyl ketone, beta-carboline alkaloid.
The molecule <smiles>COC1C(OC2CC(C)(C(O)C(C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)ccc(OC)c4C(=O)c3cc2C(O)C1(C)O</smiles> is an anthracycline antibiotic isolated from the culture broth of Nocardia sp. MJ896-43F17. It exhibits significant antimycobacterial activity against several drug-resistant Mycobacterium smegmatis strains. It has the role of antimycobacterial drug. It is also related to or classified as deoxy hexoside, aromatic ether, aminoglycoside, anthracycline antibiotic, tertiary amino compound.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-]</smiles> is a stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has a role as a mutagen.
The molecule <smiles>COC1=CC=CC(=C1)NC(=O)N2C[C@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C#CCC5CCCC5</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COc1ccc(CCNC(=O)c2cc3c4ccccc4[nH]c3c(n2)C(C)=O)cc1</smiles> is Marinacarboline A. It has the role of metabolite. It is also related to or classified as harmala alkaloid.
The molecule <smiles>C1CN2C=C(COC[C@H](NC(=O)[C@@H]1CC3=CC=CC=C3)CC4=CC=CC=C4)N=N2</smiles> is (4R,7R)-4,7-bis(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc21</smiles> is A member of the class of beta-carbolines that is 9H-beta-carbolin-2-ium substituted by a chloro group at position 6 and a methyl group at position 2. It is isolated from a fresh water cyanobacterium Nostoc 78-12A and acts as an inhibitor of butyrylcholinesterase. It has the role of metabolite. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of antimalarial. It is also related to or classified as alkaloid .  It is also related to or classified as organochlorine compound . It is also related to or classified as organic cation, beta-carbolines.
The molecule <smiles>C(=O)(C(C(=O)O)(O)O)O</smiles> is this compound belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. It is a dicarboxylic acid and a 1,1-diol.
The molecule <smiles>COc1cc2O[C@@H]([C@@H](CO)c2cc1O)c1ccc(CCCO)c(OC)c1</smiles> is Lawsonicin. It has the role of metabolite. It is also related to or classified as benzofurans.
The molecule <smiles>CC=CC1=CC2=C(C=C1)S(=O)(=O)N(C[C@H]([C@@H](O2)CN(C)C(=O)C3=CC=C(C=C3)F)C)[C@@H](C)CO</smiles> is LSM-37932. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CO[C@]1(NC(=O)[C@]2(OC([C@@H](O)[C@@H](O)\C=C/C)=C(C)C2=O)[C@H]1O)C(=O)c1ccccc1</smiles> is an alkaloid that is the 14-nor derivative of pseurotin A. Isolated from Aspergillus sydowii, it exhibits antibacterial, antileishmanial and anticancer activities. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antileishmanial agent. It has the role of Aspergillus metabolite. Its functional parent is pseurotin A. It is also related to or classified as alkaloid . It is also related to or classified as lactam .  It is also related to or classified as secondary alcohol . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=O)C4=C3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O</smiles> is a conjugate base of delphinidin 3-O-rutinoside-7-O-beta-D-glucoside arising from selective deprotonation of the 5-hydroxy group; major species at pH 7.3. It is a conjugate base of a delphinidin 3-O-rutinoside-7-O-beta-D-glucoside.
The molecule <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](C)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> is 11alpha,12alpha-epoxy-3beta,23-dihydroxy-30-nor-olean-20(29)-en-28,13beta-olide. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\OS([O-])(=O)=O)/CCC=C</smiles> is an alkenylglucosinolate that is the conjugate base of gluconapin. It is also related to or classified as alkenylglucosinolate.
The molecule <smiles>C[C@H]1CC2=C(O1)c1cccc(O)c1C(=O)C2=O</smiles> is A naphthofuran that is 2,3-dihydronaphtho[1,2-b]furan-4,5-dione substitutd by a hydroxy group at position 6 and a methyl group at position 2. It is isolated from Norcardia sp.TC-A0248 and acts as a protein tyrosine phosphatase inhibitor. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of antifungal agent.  It is also related to or classified as phenols . It is also related to or classified as orthoquinones, naphthofuran.
The molecule <smiles>CC(C)(C=O)O</smiles> is a hydroxyaldehyde that is isobutyraldehyde carrying a single hydroxy substituent at position 2. It has a role as a bacterial xenobiotic metabolite. It is a member of propanals, a hydroxyaldehyde and a tertiary alcohol. It derives from an isobutyraldehyde. It derives from a hydride of an isobutane.
The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 30-nor-Hederagenin. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>NC(=N)NCCC[C@H](NC(=O)CCC(O)=O)C(O)=O</smiles> is an N-acyl-L-arginine resulting from the formal condensation of the alpha-amino group of L-arginine with one of the carboxy groups of succinic acid. It has the role of Escherichia coli metabolite. It is a conjugate acid of N(2)-(3-carboxylatopropionyl)-L-arginine(1-). It is also related to or classified as N-acyl-L-arginine .
The molecule <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)c(O)c2)cc1</smiles> is A dinitrile that is butanedinitrile substituted by  3-hydroxy-4-methoxybenzylidene and 4-methoxybenzyl groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as guaiacols . It is also related to or classified as dinitrile .
The molecule <smiles>COCCOC</smiles> is a diether that is the 1,2-dimethyl ether of ethane-1,2-diol. It has a role as a non-polar solvent. It derives from an ethylene glycol.
The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is Akebonic acid. It has the role of metabolite. It is also related to or classified as organic hydroxy compound.
The molecule <smiles>CC1(C(C1C(=O)O)/C=C(/C(F)(F)F)\\Cl)C</smiles> is an organofluorine compound consisting of cyclopropanecarboxylic acid having a 2-chloro-3,3,3-trifluoroprop-1-en-1-yl group at the 3-position and two methyl groups at the 2-position. It is an organochlorine compound, an organofluorine compound and a monocarboxylic acid. It derives from a cyclopropanecarboxylic acid.
The molecule <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)c(OC)c2)cc1</smiles> is A dinitrile that is butanedinitrile substituted by 4-methoxybenzyl and  3,4-dimethoxybenzylidene groups at positions 3 and 2 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as dinitrile . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)O</smiles> is an organic anion obtained by removal of the acidic proton from position 8 of 7-demethylmitomycin A. It is a conjugate base of a 7-demethylmitomycin A. It is a conjugate acid of a 7-demethylmitomycin A(2-).
The molecule <smiles>C1[C@@H]2C([C@@H](N2CC3=CC4=C(C=C3)OCO4)CN1)C5=CC=C(C=C5)C6=CC=C(C=C6)C#N</smiles> is 4-[4-[(1S,5R)-6-(1,3-benzodioxol-5-ylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@](C)(O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is Paeonenoide C. It has the role of metabolite. It is also related to or classified as tertiary alcohol .
The molecule <smiles>O([C@@H]1[C@H](O)C(O)[C@@H](OC1C)OC2=C3C(OC(=C(OC)C3=O)C4=CC(OC)=C(OC)C=C4)=CC(OC)=C2OC)[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Artemetin 5-glucosyl-(1->4)-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1ccc(CC(C#N)C(\C#N)=C\c2ccc(OC)cc2)cc1</smiles> is A dinitrile that is butanedinitrile substituted by  4-methoxybenzyl and  4-methoxybenzylidene groups at positions 2 and 3 respectively. Isolated from the culture broth of the fungus Neosartorya fischeri, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent.  It is also related to or classified as dinitrile . It is also related to or classified as monomethoxybenzene.
The molecule <smiles>CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C</smiles> is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinopyranosyl-(1->6)-beta-D-glucopyranoside, and in which a double bond has been introduced at the 24-25 position. It has a role as a plant metabolite. It is a 12beta-hydroxy steroid, a 3beta-hydroxy steroid, a beta-D-glucoside, a disaccharide derivative, a ginsenoside, a tetracyclic triterpenoid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6R,7S,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12O[C@]1([H])[C@]13OC(=O)[C@@]4(CCC(=C)C[C@@]14[H])CC[C@@]3(C)[C@]1(C)CC[C@@]3([H])[C@](O)(CO)[C@@H](O)CC[C@]3(C)[C@@]21[H]</smiles> is Paeonenoide A. It has the role of metabolite. It is also related to or classified as hydroxy steroid.
The molecule <smiles>CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(OC4CCC(C(C)O4)N(C)C)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1</smiles> is A 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as tertiary amine . It is also related to or classified as secondary alcohol . It is also related to or classified as macrolide antibiotic, cyclic hemiketal, spiroketal.
The molecule <smiles>CCCCC[C@@H]1[C@@H](O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is a 14,15-EET(1-) that is the conjugate base of (14S,15R)-EET, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (14S,15R)-EET. It is an enantiomer of a (14R,15S)-EET(1-).
The molecule <smiles>[H][C@@]12CC(=C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](O)(CO)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is 3beta,4beta,23-trihydroxy-24,30-dinor-olean-12,20(29)-dien-28-oic acid. It has the role of metabolite. It is also related to or classified as hydroxy steroid.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2R,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(O)CC1CCCC2(CC3OC(=O)\C=C\C(C)(O)C(O)C(C)C(O)C(O)C(O)C(C)(O)CCCCC\C=C\C4CC(C)(C)OC4(O)CC(O2)C3C)O1</smiles> is A 24-membered macrolide antibiotic isolated from the fermentation broth of Streptomyces sp.NK154183. It exhibits antifungal and antitumour activity against the human colon adenocarcinoma. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antifungal agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as macrolide antibiotic, cyclic hemiketal, spiroketal.
The molecule <smiles>C1=C(N=C2C(=O)NC(=O)N=C2N1C[C@@H]([C@@H]([C@@H](CO)O)O)O)CO</smiles> is the pteridine that is lumazine substituted with a hydroxymethyl group at C-6 and a 1-D-ribityl group at N-8. It derives from a ribitol and a lumazine.
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(C=CC4=C(O)C(=O)C(=O)[C@@]34C)[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is Palbinone. It has the role of metabolite. It is also related to or classified as 16-oxo steroid .
The molecule <smiles>C[C@H]([NH3+])CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of phosphate and diphosphate functions as well as protonation of the amino function of L-3-aminobutanoyl-CoA. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>CC(C)=C\C=C\C1(C)CCN=C(N)N1</smiles> is an alkaloid that is 1,4,5,6-tetrahydropyrimidine substituted by an amino group at position 2 and by a methyl group and a 4-methylpenta-1,3-dien-1-yl group at position 6. Isolated from the leaves of Pterogyne nitens, it exhibits cytotoxicity against a panel of human cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as alkaloid .  It is also related to or classified as 1,4,5,6-tetrahydropyrimidines . It is also related to or classified as guanidines.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@@H](CO)O)O)OP(=O)(O)O)C(=O)O</smiles> is the 1-O-allyl-4-phospho derivative of 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid. It is an aldooctose phosphate, a monocarboxylic acid and a carbohydrate acid derivative. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
The molecule <smiles>[H][C@]1(O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O)O[C@@]12C[C@@]3([H])[C@@]4(O)C[C@]1(C)O[C@]([H])(O4)[C@@]23COC(=O)c1ccccc1</smiles> is Benzoylpaeoniflorin. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CC(=O)N(CCOC)C[C@@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)OC[C@H]1O[C@@H](O[C@]2(COC(C)=O)O[C@H](COC(=O)\C=C\c3ccccc3)[C@@H](O)[C@@H]2OC(=O)\C=C\c2ccccc2)[C@H](OC(C)=O)[C@@H](O)[C@@H]1OC(C)=O</smiles> is an O-acyl carbohydrate that consists of beta-D-fructofuranosyl beta-D-glucopyranoside in which the hydroxy protons are replaced by acetyl and trans-cinnamoyl groups. Isolated from Phyllanthus niruri, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. Its functional parent is trans-cinnamic acid.  It is also related to or classified as acetate ester . It is also related to or classified as cinnamate ester, O-acyl carbohydrate, disaccharide derivative.
The molecule <smiles>CC(C)(C1=CC=CC=C1)O</smiles> is a tertiary alcohol that is isopropanol in which the hydrogen attached to the carbon bearing the hydroxy group has been replaced by a phenyl group. It has a role as a Mycoplasma genitalium metabolite and a human xenobiotic metabolite. It is a tertiary alcohol and a member of benzyl alcohols. It derives from a hydride of a cumene.
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C(OC)=C(OC)C3)C4=CC(O)=C(O)C=C4)C</smiles> is eupatolin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COc1ccc(C(C)=O)c(O)c1</smiles> is Paeonol. 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>N(=C=S)CCCCS(=O)C</smiles> is an isothiocyanate having a 4-(methylsulfinyl)butyl group attached to the nitrogen. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of plant metabolite. It is also related to or classified as sulfoxide . It is also related to or classified as isothiocyanate .