mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(=O)OCC)[C@H](O)[C@H](O)CO</smiles> is the carboxylic ester that is the ethyl ester of N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid.  It is also related to or classified as ethyl ester . It is also related to or classified as acetamides.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is dibenarthin. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>C1CCC2=C(CC1)SC3=C2C(=NC=N3)SCC(=O)NCC4=CC=CO4</smiles> is N-(2-furanylmethyl)-2-(6,7,8,9-tetrahydro-5H-cyclohepta[2,3]thieno[2,4-d]pyrimidin-4-ylthio)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(C)C[C@@H](C(=O)NCC(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of L-leucylglycine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>CC1=CC(=CC(=C1SC)C)OC(=O)NC</smiles> is a carbamate ester obtained by the formal condensation of the phenolic group of 3,5-dimethyl-4-(methylsulfanyl)phenol with the carboxy group of methylcarbamic acid. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide, an agrochemical, an avicide, a xenobiotic, an environmental contaminant and an insecticide. It is a carbamate ester and an aryl sulfide. It derives from a methylcarbamic acid and a 3,5-dimethyl-4-(methylsulfanyl)phenol.
The molecule <smiles>[H][C@]12OC3(OC4(C(C)C(OC(=O)\C=C\c5ccccc5)[C@@]1(O3)C(C)=C)C1C=C(C)CC1(O)C(O)C1(CO)OC1C24)\C=C\CCCCCCC</smiles> is A diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of apoptosis inducer. Its functional parent is trans-cinnamic acid. It is also related to or classified as diterpenoid .  It is also related to or classified as epoxide . It is also related to or classified as triol, bridged compound, cinnamate ester, organic heterohexacyclic compound.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO</smiles> is n-Acetylneuraminamide with beta-configuration at the anomeric centre. It is also related to or classified as N-acetylneuraminamide .
The molecule <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O</smiles> is Streptobactin. It has the role of metabolite. It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2C(CC(C=C2C)O)(C)C)\\C)\\C)/C)/C)(C)C)O</smiles> is a carotenol isolated from the white tuna, or albacore tuna (Thunnus albacares). It has a role as a marine metabolite and an animal metabolite.
The molecule <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\\COP(=O)(O)OP(=O)(O)OC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl phospho oligosaccharide where N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl comprises the oligosaccharide component and the polyprenyl chain consists of eleven prenyl units. It is a conjugate acid of a N-acetyl-beta-D-mannosaminyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule <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\\COP(=O)([O-])OC1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is the organophosphate oxoanion formed by deprotonation of the phosphate OH in D-mannosyl ditrans,polycis-undecaprenyl phosphate. Major microspecies at pH 7.3. It is a conjugate base of a D-mannosyl ditrans,polycis-undecaprenyl phosphate.
The molecule <smiles>COc1cc(O)cc2OCc3c(oc4c5C=CC(C)(C)Oc5ccc34)-c12</smiles> is an organic heteropentacyclic compound that is 2H-pyrano[3',4',5'',6'']-pterocarpene substituted by a hydroxy group at position 7, a methoxy group at position 5 and geminal methyl groups at position 2''. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>[H][C@]1(OC(O)(C[C@H](O)[C@H]1NC(C)=O)C(N)=O)[C@H](O)[C@H](O)CO</smiles> is the monocarboxylic acid amide formed from N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CC1CC(CN(C1)C(=O)C(C)OC2=CC=CC=C2NC(=O)C)C</smiles> is N-[2-[1-(3,5-dimethyl-1-piperidinyl)-1-oxopropan-2-yl]oxyphenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@](O)(CO)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has the role of metabolite. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of plant metabolite. Its functional parent is kaempferol. It is also related to or classified as alpha-L-rhamnoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)[O-]</smiles> is a long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 7-PAHSA.
The molecule <smiles>COC1=C(C=C(C=C1)C(=O)O[Si](C)(C)C)O[Si](C)(C)C</smiles> is a benzoate ester that is 3-hydroxy-4-methoxybenzoic acid in which the carboxy and phenolic hydrogens are replaced by trimethylsilyl groups. It is a silyl ether, a monomethoxybenzene and a benzoate ester. It derives from a 3-hydroxy-4-methoxybenzoic acid.
The molecule <smiles>CCCC[C@H](/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a 16-HETE(1-) that is the conjugate base of 16(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 16(R)-HETE. It is an enantiomer of a 16(S)-HETE(1-).
The molecule <smiles>COc1c(CC=C(C)C)c(O)cc2OCc3c(oc4cc(O)c(CC=C(C)C)cc34)-c12</smiles> is A member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity. It has the role of antibacterial agent. It has the role of plant metabolite.   It is also related to or classified as coumestans . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>OC[C@H]1OC(OCC=C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)C(O)=O)[C@H]1O</smiles> is A glycoside comprising 3-O-sulfo-D-glucuronic acid linked beta(1->3) to allyl D-galactoside. It is also related to or classified as glycoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I and II. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of plant metabolite. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as dihydroxyflavone, kaempferol O-glucoside.
The molecule <smiles>CN1C2=NC3(CCCCC3)ON=C2C(=O)N(C1=O)C</smiles> is 5',7'-dimethylspiro[cyclohexane-1,3'-pyrimido[5,4-c][1,2,5]oxadiazine]-6',8'-dione. It is also related to or classified as organic heterotricyclic compound, spiro compound.
The molecule <smiles>CC1=C[C@@H]2[C@](CC[C@H]3[C@]2(CC[C@@H](C3(C)C)OC(=O)C)C=O)([C@]4([C@@]1(C(=C(C4=O)C)[O-])C)C(=O)OC)C</smiles> is an enolate anion resulting from the deprotonation of the enol group of andrastin A. Major species at pH 7.3. Published in Tetrahedron, 2013, 69(38), 8199-8204. http://dx.doi.org/10.1016/j.tet.2013.07.029 It has a role as an EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is a conjugate base of an andrastin A.
The molecule <smiles>CC1(C[C@H]2C=C([C@H]3[C@]2(C1)C(=C)C(=O)OC3)C(=O)[O-])C</smiles> is a monocarboxylic acid anion that is the conjugate base of pentalenolactone E, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a pentalenolactone E.
The molecule <smiles>CCOC(=O)c1cnc(N)nc1O</smiles> is an aminopyrimidine that is 2-amino-4-hydroxypyrimidine in which the hydrogen at position 5 is substituted by an ethoxycarbonyl group. It is also related to or classified as ethyl ester . It is also related to or classified as aminopyrimidine, hydroxypyrimidine, pyrimidinecarboxylate ester.
The molecule <smiles>CCCCCCCCCCCCC(C)(O)C1CC(=O)NC(CO)C(=O)N[C@H](C)C(=O)NC(CC(O)=O)C(=O)NC(CC(N)=O)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N[C@H]([C@@H](C)O)C(=O)O1</smiles> is A cyclodepsipeptide consisting of a 3,4-dihydroxy-4-methylhexadecanoyl group attached to the amino terminus of the linear heptapeptide Ser-D-Ala-Asp-Asn-Asn-Ser-D-allo-Thr which is cyclised head-to-tail via the 3-hydroxy group on the hexadecanoyl chain. It is an antifungal drug isolated from  the barley solid culture of the fungus Glomospora sp. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is 3,4-dihydroxy-4-methylhexadecanoic acid. It is also related to or classified as primary alcohol . It is also related to or classified as lactam .   It is also related to or classified as tertiary alcohol . It is also related to or classified as cyclodepsipeptide . It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, peptide antibiotic.
The molecule <smiles>CO[C@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O</smiles> is A methyl glycoside that is beta-D-galactopyranosyl-(1->4)-2-acetamido-2-deoxy-alpha-D-glucopyranose in which the anomeric hydroxy group is replaced by methoxy. Its functional parent is beta-D-Galp-(1->4)-D-GlcpNAc. It is also related to or classified as methyl glycoside, disaccharide derivative.
The molecule <smiles>C1=C(C(=O)C=2C=CC(O)=C(C2O1)CC=C(C)C)C=3C=CC(O)=CC3</smiles> is A 7-hydroxyisoflavone that is daidzein in which the aromatic hydrogen at position 8 has been replaced by a prenyl group. It has the role of plant metabolite. Its functional parent is daidzein.  It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as polyphenol, olefinic compound.
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has the role of metabolite. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of plant metabolite. Its functional parent is kaempferol. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as beta-D-galactoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>O1[C@@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](NC(=O)C)CO)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide that is 2-acetamido-2-deoxy-D-galactitol in which the hydroxy group at position 6 of the galactitol moiety has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as amino disaccharide.
The molecule <smiles>C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C)O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-androstane-3alpha,17beta-diol 17-glucosiduronic acid.
The molecule <smiles>C1=CC(=CC=C1/C=C(/C(=O)O)\\O)O</smiles> is a 2-hydroxy monocarboxylic acid that is acrylic acid in which the hydrogen at position 2 is substituted by a hydroxy group and a hydrogen at position 3 is substituted by a 4-hydroxyphenyl group. It has a role as a mouse metabolite. It is a member of phenols and a 2-hydroxy monocarboxylic acid. It derives from an acrylic acid.
The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(C)C)NC(=O)CCC(=O)O</smiles> is coumarin carrying a methyl group at C-4 and a succinyl-leucyl-tryrosyl side-chain at C-7. It has a role as a peptidomimetic.
The molecule <smiles>C1C(C[C@H](C([C@@H]1OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)(O)C(=O)O</smiles> is a carboxylic ester that is the diester obtained by the condensation of the hydroxy groups at positions 3 and 5 of (-)-quinic acid with the carboxy group of trans-caffeic acid. Isolated from Brazilian propolis and Suaeda glauca, it exhibits hepatoprotective and cytotoxic activities. It has a role as a metabolite, a hepatoprotective agent and an antineoplastic agent. It is a cyclitol carboxylic acid and a carboxylic ester. It derives from a (-)-quinic acid and a trans-caffeic acid.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C</smiles> is A triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-beta-D-xylopyranosyl group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, benzoate ester, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>C[C@H]1OC(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)[C@H](NC(C)=O)[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](NC(C)=O)[C@@H]2NC(C)=O)C([O-])=O)[C@H]1O</smiles> is A triply-charged organophosphate oxoanion resulting from deprotonation of the diphosphate and carboxy groups of 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosaminyl undecaprenyl diphosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has the role of metabolite. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of plant metabolite. Its functional parent is kaempferol. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as beta-D-galactoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is A glucotetrose consisting of four alpha-D-glucopyranose residues joined in sequence by (1->6), (1->6) and (1->2) glycosidic linkages. It is also related to or classified as glucotetraose.
The molecule <smiles>COC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC</smiles> is a racemate comprising equimolar amounts of (R)- and (S)-donepezil. A centrally acting reversible acetylcholinesterase inhibitor, its main therapeutic use is in the treatment of Alzheimer's disease where it is used to increase cortical acetylcholine. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a nootropic agent and an EC 3.1.1.8 (cholinesterase) inhibitor. It contains a (R)-donepezil and a (S)-donepezil. It is a conjugate base of a donepezil (1+).
The molecule <smiles>C[C@H]1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O</smiles> is a member of the class of methanopterins resulting from the formal hydrogenation at the 7 and 8 positions of methanopterin. It is a conjugate acid of a 7,8-dihydromethanopterin(3-).
The molecule <smiles>CC1=C(C=CC(=C1)OC(=O)NC)N(C)C</smiles> is a carbamate ester that is phenyl methylcarbamate substituted by a dimethylamino group at position 4 and a methyl group at position 3. It has a role as a carbamate insecticide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a molluscicide, an acaricide and an agrochemical. It is a carbamate ester and a member of toluenes. It derives from a methylcarbamic acid.
The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)C[C@@H](OC(=O)c5ccccc5)[C@]4(CO)[C@@H](O)C[C@@]32C)C1(C)C</smiles> is A triterpenoid saponin that is 3beta,16beta,28-trihydroxyolean-12-ene substituted by a beta-benzoyloxy group at position 22 and a 3-O-(beta-D-glucopyranosyl)-alpha-L-arabinopyranosyl  group at position 3 via a glycosidic linkage. Isolated from Glochidion eriocarpum, it exhibits cytotoxicity against human cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, benzoate ester, triterpenoid saponin, disaccharide derivative.
The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)ccc1O</smiles> is the O-acyl carbohydrate that is D-galactopyranose trans-feruloylated at position 6. Its functional parent is D-galactopyranose. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A kaempferol O-glucoside that is kaempferol attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-glucopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase I. It has the role of metabolite. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of plant metabolite. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as dihydroxyflavone, kaempferol O-glucoside.
The molecule <smiles>CC(=NNC1=CC(=C(C=C1)Cl)C(=O)O)C2=CC3=C(C=C2)OCO3</smiles> is 5-[2-[1-(1,3-benzodioxol-5-yl)ethylidene]hydrazinyl]-2-chlorobenzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>C(CC(=O)N[C@@H](CSCO)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is conjugate base of S-(hydroxymethyl)glutathione. It has a role as a human metabolite. It is a conjugate base of a S-(hydroxymethyl)glutathione.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(C)(CC(=O)O)O)O</smiles> is an alpha,omega dicarboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 3-hydroxy-3-methylglutaric acid. It has a role as a Saccharomyces cerevisiae metabolite. It is an omega-carboxyacyl-CoA and a 3-hydroxy fatty acyl-CoA. It derives from a glutaryl-CoA and a 3-hydroxy-3-methylglutaric acid.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O</smiles> is a glycosylglucose consisting of alpha-L-arabinopyranose and beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and an alpha-L-arabinopyranose.
The molecule <smiles>C1CCC[C@@H]2CCN3CCC[C@@H]([C@@H]3O2)CCCCCC[C@@H]4CCN5CCC[C@H]([C@@H]5O4)CC1</smiles> is an organic heteropentacyclic compound that is isolated from the marine sponge Xestospongia exigua. It has a role as a marine metabolite, an IP3 receptor antagonist, an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heteropentacyclic compound, a macrocycle, an oxacycle, an organonitrogen heterocyclic compound, a tertiary amino compound and an alkaloid.
The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>COc1cc(\C=C\C(=O)OC[C@@H]2OC(O)[C@H](O)[C@H]2O)ccc1O</smiles> is the O-acyl carbohydrate that is L-arabinofuranose trans-feruloylated at position 5. Its functional parent is L-arabinofuranose. It is also related to or classified as O-acyl carbohydrate.
The molecule <smiles>COC1=CC=C(C=C1)N2C(=O)C(=CC3=C(NC4=CC=CC=C43)C(=O)OC)C(=O)NC2=O</smiles> is 3-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-1H-indole-2-carboxylic acid methyl ester. It is also related to or classified as indolyl carboxylic acid.