mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1C=C(C=CC1O)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohexa-1,5-dien-1-yl group It is a 2-oxo monocarboxylic acid and a secondary alcohol. It derives from a pyruvic acid. It is a conjugate acid of a 3,4-dihydro-4-hydroxyphenylpyruvate.
The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)\C=C\c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>CC(CC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)/C)/C)C(=C)C</smiles> is a triterpenoid obtained by methylation at position 3 of squalene with concomitant double bond migration from position 2 to position 1. It has a role as a metabolite. It derives from a squalene.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](CC)C(C)C</smiles> is 7beta-hydroxysitosterol. It has the role of metabolite. It is also related to or classified as C29-steroid . It is also related to or classified as steroid .
The molecule <smiles>OC(=O)c1ccc(cc1)C(F)(F)F</smiles> is A benzoic acid carrying a 4-trifluoromethyl substituent. It is also related to or classified as benzoic acids, (trifluoromethyl)benzenes.
The molecule <smiles>NC1=N[C@@H](CS1)C(O)=O</smiles> is A 2-amino-Delta(2)-thiazoline-4-carboxylic acid that has R configuration. It is also related to or classified as 2-amino-Delta(2)-thiazoline-4-carboxylic acid .
The molecule <smiles>C[C@@H](CCC[C@@H](C)CCC/C(=C/CC1=C(C2=CC=CC=C2C(=C1)O)O)/C)CCCC(C)C</smiles> is a member of the class of naphthalenediols that is naphthalene-1,4-diol substituted at position 2 by a phytyl group. It is a member of naphthalenediols, an olefinic compound and a naphthohydroquinone. It derives from a naphthalene-1,4-diol.
The molecule <smiles>C[C@H]1C[C@@]2(OC(C)=O)[C@@H](\C=C(C)\CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as acetate ester . It is also related to or classified as lathyrane diterpenoid.
The molecule <smiles>C1[C@@H]2CN([C@H]1CN2C3=CC=CC=N3)/C=C/C(=O)C4=CC=CC=C4O</smiles> is an azabicycloalkane that is (1R,4R)-2,5-diazabicyclo[2.2.1]heptane which is substituted at position 2 by a 3-(2-hydroxyphenyl)-3-oxoprop-1-en-1-yl group and at position 5 by a pyridin-2-yl group. It is a potent and selective inhibitor of polybromo 1 (Kd = 48 nM), SMARCA2 and SMARCA4 (Kd = 89 nM) bromodomains. It is a member of pyridines, an azabicycloalkane, a member of phenols and an enone.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CC[C@H](O)C(C)=C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is meliastatin 5. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC(=O)c1cccc(c1)C(F)(F)F</smiles> is A benzoic acid carrying a trifluoromethyl substituent at the 3-position. It is also related to or classified as benzoic acids, (trifluoromethyl)benzenes.
The molecule <smiles>NC(=O)N[C@@H](CS)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the anion formed by loss of a proton from the carboxy group of N-carbamoyl-L-cysteine; major species present at pH 7.3. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion . It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(C)=O</smiles> is A  lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent. 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 benzoate ester, lathyrane diterpenoid.
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O</smiles> is the reduced form of NADP+; used in anabolic reactions, such as lipid and nucleic acid synthesis, which require NADPH as a reducing agent. It has a role as a fundamental metabolite and a cofactor. It is a NAD(P)H and a NADP. It is a conjugate acid of a NADPH(4-).
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](CCC=C(C)C)C(=O)OC</smiles> is methyl kulonate. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>OC(=O)c1ccccc1C(F)(F)F</smiles> is A benzoic acid carrying a trifluoromethyl substituent at the 2-position. It is also related to or classified as benzoic acids, (trifluoromethyl)benzenes.
The molecule <smiles>[NH3+][C@@H](COP([O-])(=O)OC[C@H](O)CO)C([O-])=O</smiles> is A glycerol 1-phosphoserine(1-) in which the glycero portion has R-configuration and the serine moiety has L-configuration. It is also related to or classified as glycerol 1-phosphoserine(1-) . It is also related to or classified as sn-glycerophosphodiester(1-) .
The molecule <smiles>C1(=CC=C(N=C1)OC2=CC=C(C=C2)O[C@H](C(OCCCC)=O)C)C(F)(F)F</smiles> is A butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate that has S configuration. It is the inactive enantiomer of the herbicide fluazifop-P-butyl. It is also related to or classified as butyl 2-(4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoate .
The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It has the role of vasodilator agent. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as epoxide . It is also related to or classified as benzoate ester, lathyrane diterpenoid.
The molecule <smiles>COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC</smiles> is a berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is a berberine alkaloid, an organic heteropentacyclic compound, an aromatic ether and an oxacycle.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@]([H])([C@H](C)CCC=C(C)C)[C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C</smiles> is kulinone. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC1CCCC(C)CCC(CCC(C)CCC1)C(C)C</smiles> is A 14-membered macrocyclic diterpene carrying an isopropyl group at C-1 and three symmetrically disposed methyl groups at C-4, -8 and -12. It is also related to or classified as diterpene .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC=C4C[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)[C@H](C)\C=C\[C@H](C)C(C)C</smiles> is A phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has the role of metabolite. It has the role of biomarker. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols, ergostanoid.
The molecule <smiles>C(C(C=O)O)S(=O)(=O)O</smiles> is an alkanesulfonic acid that is propanal carrying hydroxy and sulfo substituents at positions 2 and 3 respectively It is an alkanesulfonic acid, a secondary alcohol and a member of propanals. It derives from a propanal. It is a conjugate acid of a 3-sulfolactaldehyde(1-).
The molecule <smiles>C[C@H]1C[C@@]2(OC(=O)c3ccccc3)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as epoxide . It is also related to or classified as benzoate ester, lathyrane diterpenoid.
The molecule <smiles>C1C=CCO[C@H]2[C@H]1O[C@@H]3C[C@H]4[C@@H](C=C[C@H]5[C@H](O4)C/C=C\\[C@H]6[C@H](O5)COC(O6)CC(=O)O)O[C@H]3[C@@H]2O</smiles> is a polycyclic ether comprising a linear sequence of sequence of six trans-fused six-, seven- and eight-membered oxacycles. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H](O)C[C@]3(C)C1=CC[C@@]1([H])C(C)(C)C(=O)CC[C@]21C)[C@@H](C\C=C\C(C)(C)OO)C(=O)OC</smiles> is meliastatin 3. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)CCc1ccccc1C(F)(F)F</smiles> is the univalent carboacyl group formed by loss of -OH from the carboxy group of 3-[2-(trifluoromethyl)phenyl]propanoic acid. It is also related to or classified as univalent carboacyl group.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the tetraanion of beta-D-fructofuranose 2,6-bisphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a beta-D-fructofuranose 2,6-bisphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCCC</smiles> is an octadecanoate ester obtained by formal condensation between the carboxy group of octadecanoic (stearic) acid and the hydroxy group of propanol. It has the role of metabolite. It is also related to or classified as octadecanoate ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deox-beta-D-glucoyranosyl, beta-D-mannopyranosyl and 2-acetamido-2-deoxy-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic linkages. It is an amino sugar, an amino trisaccharide and a member of acetamides. It derives from a beta-D-Manp-(1->4)-D-GlcpNAc.
The molecule <smiles>C[C@H]1C[C@@]2(O)[C@@H]([C@H]3O[C@]3(C)CC[C@H]3[C@@H](\C=C(C)\C2=O)C3(C)C)[C@H]1OC(=O)\C=C\c1ccccc1</smiles> is A lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as epoxide . It is also related to or classified as cinnamate ester, lathyrane diterpenoid.
The molecule <smiles>CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)OC)S(=O)(=O)[O-])OC)N</smiles> is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 5-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-2-methoxybenzene-1-sulfonic acid. It is a conjugate base of a Sirius scarlet GG (acid form).
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(C[C@H](O)[C@]3([H])[C@@](C)(O)CC[C@@H](CC)C(C)C)[C@]1([H])[C@H](O)C=C1C[C@@H](O)CC[C@]21C</smiles> is (20S)-5-Stigmastene-3beta,7alpha,16beta,20-tetrol. It has the role of metabolite. It is also related to or classified as steroid .
The molecule <smiles>CN1C=C(C2=CC=CC=C21)C3=NC(=NC=C3)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC.CS(=O)(=O)O</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of osimertinib and methanesulfonic acid. Used for treatment of EGFR T790M mutation positive non-small cell lung cancer. It has a role as an antineoplastic agent and an epidermal growth factor receptor antagonist. It contains an osimertinib(1+).
The molecule <smiles>C1(=CC(=CC2=C1C(=C3C(C(C(CC3=C2)(CC(C)=O)O)(C([O-])=O)O)=O)O)O)O</smiles> is compound 8a. Its functional parent is asperthecin.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as alpha-hydroxy ketone.
The molecule <smiles>C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O</smiles> is an organotin compound that is triphenylstannane in which the hydrogen attached to tin is replaced by a hydroxy group. A fungicide used to control a variety of infections including blight on potatoes, leaf spot on sugar beet and alternaria blight on carrots. It has a role as an acaricide and an antifungal agrochemical. It is an organotin compound and a member of hydroxides. It derives from a triphenylstannane.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC4=C(C=C3)OCO4)[C@@H](C)CO</smiles> is (8S,9R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-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[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)N</smiles> is a tripeptide composed of L-leucine, L-alanine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a L-serine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC(=CC=C3)C(F)(F)F)N=N2)[C@H](C)CO</smiles> is (8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCS([O-])(=O)=O)c2ccc(cc2C1(C)CCCC(O)=O)S([O-])(=O)=O</smiles> is DY-631. It has the role of fluorochrome. It is also related to or classified as organic sodium salt.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=S)N[O-]</smiles> is an organic sulfur anion obtained by deprotonation of the sulfanyl group of (E)-2-(indol-3-yl)-1-thioacetohydroximic acid; major species at pH 7.3. It is a conjugate base of an (E)-2-(indol-3-yl)-1-thioacetohydroximic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is (8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCC/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,15Z)-tetracosadienoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,15Z)-tetracosadienoyl-CoA(4-).
The molecule <smiles>CN(C)CC(C(=O)O)N</smiles> is an alanine derivative obtained by replacement of one of the methyl hydrogens of alanine by a dimethylamino group. It is an alanine derivative, a leucine derivative, a non-proteinogenic alpha-amino acid and a tertiary amino compound.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)F)N=N2)[C@@H](C)CO</smiles> is 4-fluoro-N-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=C2C(=O)C[C@H](OC2=C1C=O)C3=CC=CC=C3)OC</smiles> is a dimethoxyflavanone that is 5,7-dimethoxyflavanone substituted by a formyl group at position 8. Isolated from the stem bark of Pongamia pinnata, it acts as a an inducer of quinone reductase, a phase II enzyme that protects cells against reactive, toxic and potentially carcinogenic species. It has a role as a metabolite and an antineoplastic agent. It is a dimethoxyflavanone and an aldehyde.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H](N([C@@H]2C#N)C(=O)C3=CC(=CC=C3)F)CO</smiles> is (2S,3R,4R)-1-[(3-fluorophenyl)-oxomethyl]-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the beta-D-glucoside of 3-hydroxy-1H-indole in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is used to test for the presence of an enzyme, beta-glucosidase, which cleaves the glycosidic bond to give 5-bromo-4-chloro-3-hydroxy-1H-indole, which immediately dimerises to give an intensely blue product. It has a role as a chromogenic compound. It is an indolyl carbohydrate, an organobromine compound, an organochlorine compound, a D-aldohexose derivative and a beta-D-glucoside. It derives from an indoxyl.
The molecule <smiles>CC1=C(C2=CC=CC=C2C(=C1CC=C(C)C)O)O</smiles> is any polyprenylhydroquinone having a polyprenyl moiety at position 2 and a methyl group at position 3.. It has a role as an Escherichia coli metabolite. It is a polyprenylhydroquinone and a naphthohydroquinone.
The molecule <smiles>Nc1ccc2nc3c(cc(N)c4ccccc34)[o+]c2c1</smiles> is A cationic heterotetracyclic fluorescent dye derived from benzo[a]phenoxazine. It has the role of fluorochrome. It is also related to or classified as organic cation, organic heterotetracyclic compound.
The molecule <smiles>C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N</smiles> is a member of the class of bipiperidines that is 1,4'-bipiperidine which is substituted at the 1' and 4' positions by 4-(p-fluorophenyl)-4-oxobutyl and carboxamide groups, respectively. A first generation antipsychotic, its properties are generally similar to those of haloperidol. It has a role as a first generation antipsychotic, a serotonergic antagonist and a dopaminergic antagonist. It is a monocarboxylic acid amide, an aromatic ketone, an organofluorine compound, a member of bipiperidines and a tertiary amino compound. It is a conjugate base of a pipamperone(2+).
The molecule <smiles>O1[C@@H]2[C@]([C@H]3C(C([C@H](CC=4C5=C(C=CC=C5)N(C4)C(C=C)(C)C)CC3)(C)C)=CC2)(CC[C@H]1C(O)(C)C)C</smiles> is Emindole PB. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N[C@@H](CC(=O)O)C(=O)O</smiles> is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has a role as a metabolite. It is a member of adenosines, an amino dicarboxylic acid and a L-aspartic acid derivative. It derives from an adenosine and a succinic acid. It is a conjugate acid of a succinyladenosine anion.
The molecule <smiles>CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC([O-])=O</smiles> is A HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is also related to or classified as 9-HPETE(1-) . It is also related to or classified as HPETE anion.
The molecule <smiles>CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C[C@H](O3)C4=CC=C(C=C4)OC)C</smiles> is an extended flavonoid that is 2,3-dihydro-4H,8H-pyrano[2,3-f]chromen-4-one which is substituted by a p-methoxyphenyl group at the 2-pro-S position, a methoxy group at position 5, and two methyl groups at position 8. It has a role as a plant metabolite. It is an extended flavonoid, an aromatic ether, an organic heterotricyclic compound, an aromatic ketone, a polyketide and a member of flavanones.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl)N=N2)[C@@H](C)CO</smiles> is 4-chloro-N-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(CC1=C(C2=CC=CC=C2C(=O)C1=O)O)COC(=O)C3=CC4=C(C=C3)OCO4</smiles> is a carboxylic ester obtained by the formal condensation of 2-hydroxy-3-(3-hydroxy-2,2-dimethylpropyl)naphthalene-1,4-dione with 1,3-benzodioxole-5-carboxylic acid. Isolated from Rhinacanthus nasutus, it exhibits antiviral activity. It has a role as a metabolite, an antiviral agent and an anti-allergic agent. It is a carboxylic ester, a member of benzodioxoles, an enol and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC(C)C)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid propan-2-yl ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=C([H])c1cc([o+]c2cc(ccc12)N(CC)CC)C(C)(C)C)C([H])=C1N(CCCCCC(O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is DY-630. It has the role of fluorochrome. It is also related to or classified as oxonium betaine.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CC(C)(C)C(=O)O)C)C(=O)O</smiles> is a pentacyclic triterpenoid obtained by the formal condensation of 2,2-dimethylsuccinic acid with the 3-hydroxy group of betulinic acid. It is isolated from the Chinese herb Syzygium claviflorum. The first in the class of HIV-1 maturation inhibitors to be studied in humans, bevirimat was identified as a potent HIV drug candidate and several clinical trials were conducted, but development into a new drug was plagued by numerous resistance-related problems. It has a role as a metabolite and a HIV-1 maturation inhibitor. It is a pentacyclic triterpenoid, a dicarboxylic acid monoester and a monocarboxylic acid. It derives from a betulinic acid.
The molecule <smiles>CCCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a tetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>N[C@H](Cc1ccc(O)c(O)c1)C(O)=O</smiles> is the D-enantiomer of dopa. It is also related to or classified as dopa . It is also related to or classified as D-tyrosine derivative.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)CC3=CC=CC=C3C)N=N2)[C@H](C)CO</smiles> is (8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(2-methylphenyl)methyl]amino]methyl]-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC=O</smiles> is a long-chain fatty aldehyde that is dodecane in which two hydrogens attached to a terminal carbon are replaced by an oxo group. It has a role as a plant metabolite. It is a 2,3-saturated fatty aldehyde, a medium-chain fatty aldehyde and a long-chain fatty aldehyde. It derives from a hydride of a dodecane.