mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O)N</smiles> is a purine ribonucleoside 5'-diphosphate having adenine as the nucleobase. It has a role as a human metabolite and a fundamental metabolite. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of an ADP(3-) and an ADP(2-).
The molecule <smiles>[O-][V]([O-])([O-])=O</smiles> is A vanadium oxoanion that is a trianion with formula VO4 in which the vanadium is in the +5 oxidation state and is attached to four oxygen atoms. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor. It has the role of EC 3.1.3.41 (4-nitrophenylphosphatase) inhibitor. It is also related to or classified as vanadium oxoanion, trivalent inorganic anion.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H]2O)[C@@H]1O</smiles> is an amino tetrasaccharide comprising residues of galactose, N-acetylglucosamine, galactose and N-acetylglucosamine in a linear sequence, joined by beta-(1->4)-, beta-(1->3)-, and beta-(1->4)-linkages, respectively. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>OC=1C(=C(CCCCCCCCC/C=C\CCCC)C=CC1)C(O)=O</smiles> is 6-((Z)-pentadec-10-en-1-yl)salicylic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>N[C@@H](C(O)C(O)=O)C(O)=O</smiles> is A 3-hydroxyaspartic acid that has S configuration at the carbon bearing the amino group.   It is also related to or classified as 3-hydroxyaspartic acid . It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-aspartic acid derivative.
The molecule <smiles>[H][C@@]1(C)SC[C@@H]2NC(=O)[C@H](CCC(O)=O)NC(=O)C(=C)NC(=O)C(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1NC(=O)[C@@H]1CS[C@@H](C)[C@@]([H])(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@]3([H])NC(=O)[C@@H](N)CS[C@H]3C)C(=O)N[C@@]([H])(CC(C)C)C(=O)N3CCC[C@@]3([H])C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1)[C@H](C)S\C=C\NC(=O)[C@@]([H])(NC2=O)[C@H](C)CC</smiles> is A type-B lantibiotic containing 3-methyllanthionine and S-(2-aminovinyl)-3-methylcysteine residues and four intra-chain thioether bridges. It is obtained from Bacillus sp. HIL Y-85,54728 and is active in vivo against methicillin-resistant Staphylococcus aureus (MRSA). It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as macrocycle . It is also related to or classified as type B lantibiotic.
The molecule <smiles>CC(=O)OC(C)(C)[C@@H]1CC[C@]2(CO[C@]3([C@]2(C1)OC=C3)C)C</smiles> is a sesquiterpenoid commonly found in potatoes. It has a role as a plant metabolite. It is a sesquiterpenoid, an acetate ester, an organic heterotricyclic compound and a cyclic ether.
The molecule <smiles>C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)C[C@]4([C@H]5N[C@H](C(=O)N5C6=CC=CC=C64)C)O</smiles> is a fumiquinazoline that consists of imidazoindole and pyrazinoquinazoline units connected by a methylene group. It is a fumiquinazoline, an imidazoindole and a pyrazinoquinazoline.
The molecule <smiles>OCCCCCCCCCCCC(O)=O</smiles> is A medium-chain fatty acid that is the 12-hydroxylated derivative of lauric acid. It has the role of human metabolite. Its functional parent is dodecanoic acid. It is a conjugate acid of 12-hydroxylaurate. It is also related to or classified as omega-hydroxy-medium-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCC[C@H](C)\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E,4S)-2,4-dimethyldocos-2-enoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid, polyacyl alpha,alpha-trehalose derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9R,10S)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N</smiles> is a pyridochromene-derived monocarboxylic acid having an amino substituent at the 2-position, an oxo substituent at the 5-position and an isopropyl substituent at the 7-position. It has a role as an anti-allergic agent, an anti-ulcer drug and a non-steroidal anti-inflammatory drug. It is a pyridochromene and a monocarboxylic acid.
The molecule <smiles>C1(=CC(=CC2=C1C(C3=C(C(=C(C=C3C2=O)O)C(CO)CCOC(C)=O)O)=O)O)O</smiles> is an acetate ester that is the O-acetyl derivative of versiconol. An intermediate in the biosynthesis of aflatoxin. It has the role of Aspergillus metabolite. It is a conjugate acid of versiconol acetate(1-).   It is also related to or classified as acetate ester . It is also related to or classified as polyphenol, tetrahydroxyanthraquinone.
The molecule <smiles>CCCCCCCC/C=C\\CC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (5Z)-3-oxotetradecenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a (5Z)-3-oxotetradecenoyl-CoA(4-).
The molecule <smiles>CCCC[C@H](NC(=O)CCC(=O)O)P(=O)(O)OC1=CC=CC=C1</smiles> is a dicarboxylic acid monoamide that is a hapten and transition state analogue containing phenylphosphonate and succinoylamino moieties. It has a role as a hapten. It is an organic phosphonate and a dicarboxylic acid monoamide. It derives from a succinic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCC\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(O)(=O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC</smiles> is A sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methylicos-2-enoic acid. Its functional parent is alpha,alpha-trehalose. It is also related to or classified as sulfoglycolipid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</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 (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,11Z,14Z,17Z,20Z,23Z)-3-hydroxyhexacosapentaenoyl-CoA(4-).
The molecule <smiles>CC(=O)N[C@H]1C(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]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=O)[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](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5NC(C)=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 an amino oligosaccharide that is a branched tridecasaccharide derivative in which beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl and beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)]-alpha-D-mannosyl branched pentasaccharide units are linked (1->6) and (1->3) respectively to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine trisaccharide. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(=O)CCC1COc2cc3C(=O)c4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is the tetracyclic anthrafuran form of versicolorone. It is also related to or classified as anthrafuran, versicolorone, p-quinones.
The molecule <smiles>C/C=C\\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O</smiles> is a pyrrolizine alkaloid that is 13,19-didehydrosenecionane bearing two additional hydroxy substituents at positions 12 and 18, two additional oxo groups at positions 11 and 16 and an N-oxido substituent. It has a role as a carcinogenic agent, a genotoxin, a Jacobaea metabolite, a mutagen, a rat metabolite and a human xenobiotic metabolite. It is a macrocyclic lactone, an organic heterotricyclic compound, an olefinic compound, a pyrrolizine alkaloid, a tertiary alcohol, a tertiary amine oxide, a primary alcohol and a diol. It derives from a riddelliine.
The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)O</smiles> is a tertiary amine that consists of N,N-dimethyltryptamine bearing an additional hydroxy substituent at position 5. It has a role as a hallucinogen and a coral metabolite. It is a tryptamine alkaloid and a tertiary amine. It derives from a N,N-dimethyltryptamine.
The molecule <smiles>C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O</smiles> is a phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has a role as an antihypertensive agent and an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It is a member of phosphinic acids and a L-proline derivative.
The molecule <smiles>CCC1(O)C(C)(C)C2CCC1(C)C2</smiles> is 2-ethylfenchol. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as fenchane monoterpenoid, carbobicyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@@]23C(=O)CC[C@H](O)C(=O)\C(C)=C\1</smiles> is A  cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)CC4=CC=CC=N4</smiles> is 1-[(8S,9R,10R)-10-(hydroxymethyl)-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H]C(=CC([H])=C(O)C([O-])=O)C(=O)C([H])=CC([O-])=O</smiles> is A dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-6-oxonona-2,4,7-trienedioic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)\C=C\CC(C)C</smiles> is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. 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 organic sodium salt.
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O[C@H]5[C@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)OC(=O)C)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O</smiles> is a steroid saponin that is 4-methylergosta-7,24(28)-dien-21-oic acid attached to an acetyloxy group at position 2, and a alpha-L-quinovopyranosyloxy group at position 3 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a steroid acid, a steroid saponin, a steroid ester, a deoxyglucose derivative, a monosaccharide derivative, an acetate ester and a monocarboxylic acid.
The molecule <smiles>CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl</smiles> is a synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer. It has a role as a hapten. It is a diastereoisomeric mixture, a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, a (S)-(+)-allantoin and a phenylalanine derivative. It contains an ochratoxin A.
The molecule <smiles>CC1=N[C@@H](CCN1)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of ectoine. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=C(C=C(C2=C1C(=C3C(=C2O)C(C=C(C3)O)=O)O)O)C</smiles> is A member of the class of anthracenones that is anthracen-1(4H)-one substituted by a methyl group at position 6 and by hydroxy groups at positions 3, 8, 9 and 10, respectively.  It is also related to or classified as phenols . It is also related to or classified as anthracenone.
The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@@H]([C@H]3C2=CO1)C(=O)O[C@H](C)[C@H]4C</smiles> is an azaphilone isolated from Chaetomium globosum and has been shown to exhibit inhibitory activity against the brine shrimp (Artemia salina) and Mucor miehei. It has the role of Chaetomium metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .   It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound, azaphilone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C/C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is a carboxylic ester that results from the condensation of the carboxylic acid group of (S)-2-trans-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It derives from a (S)-2-trans-abscisic acid.
The molecule <smiles>[Na+].[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]34CC[C@@H](C[C@]3(O)[C@H](O)C[C@@]21OC4)OS([O-])(=O)=O)[C@H](C)CCCC(C)C</smiles> is an organic sodium salt that is a monosodium salt of eurysterol A sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. 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 organic sodium salt.
The molecule <smiles>C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O</smiles> is the L-enantiomer of ascorbic acid and conjugate acid of L-ascorbate. It has a role as a water-soluble vitamin, a vitamin C, a coenzyme, a flour treatment agent, a food antioxidant, a plant metabolite and a cofactor. It is a conjugate acid of a L-ascorbate. It is an enantiomer of a D-ascorbic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCC)O</smiles> is a galactosylceramide obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of beta-D-galactosyl-(1<->1')-hexadecasphingosine. It has a role as a marine metabolite. It derives from a hexadecasphing-4-enine and a docosanoic acid.
The molecule <smiles>CC(=O)NC1C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3NC(C)=O)C2O)C(CO)OC1OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2NC(C)=O)C1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Gal-(1->3)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-D-Gal in which the beta-D-Gal residue is substituted at position 6 by a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-beta-D-Gal-(1->4)-beta-D-GlcNAc group. It is found in human milk. It has the role of human metabolite. It is also related to or classified as amino octasaccharide.
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\[C@@H](OC(C)=O)C(=O)\C=C\C2=O)C2O[C@]12C</smiles> is A cytochalasan alkaloid that is the acetyl derivative of chaetoglobosin A. It has been isolated from Chaetomium globosum and Chaetomium brasiliense. It has the role of Chaetomium metabolite.  It is also related to or classified as epoxide . It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC(=C(C=C3)Cl)Cl</smiles> is (3R,9R,10R)-9-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(CC)C(=O)C=1C=CC=NC1</smiles> is Ethyl nicotinate. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@]4(O)OC[C@@]13[C@@](O)([C@@H](O)C(=O)O2)C(=C)[C@H]4O</smiles> is A  quassinoid isolated from Eurycoma longifolia and has been shown to exhibit antineoplastic and antimalarial activties. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. It is also related to or classified as delta-lactone . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as tertiary alcohol . It is also related to or classified as pentol .   It is also related to or classified as enone .  It is also related to or classified as secondary alcohol . It is also related to or classified as cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>CCN1C2=CC(=C(C=C2[N+](=C1/C=C/C=C3N(C4=CC(=C(C=C4N3CC)Cl)Cl)CC)CC)Cl)Cl.[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a 1,1',3,3'-tetraethyl-5,5',6,6'-tetrachloroimidacarbocyanine.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1[C@H]([C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@]4([C@H](C(=O)O3)O)O)(OC5)CO)O)O)O)C)O</smiles> is a quassinoid that is 13,20-epoxypicras-3-ene substituted by hydroxy groups at positions 1, 6, 11, 12, 14, 15 and 21 and oxo groups at positions 2 and 16. Isolated from the ethanol extract of the stem of Brucea mollis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a quassinoid, a delta-lactone, an enone, an organic heteropentacyclic compound, a heptol and a secondary alpha-hydroxy ketone. It derives from a hydride of a picrasane.
The molecule <smiles>Cc1cc(O)c(C=O)c2Oc3c(C)c4C(=O)CC(C)(C)Oc4c(O)c3OC(=O)c12</smiles> is A member of the class of  depsidones that is 3,4-dihydro-2H,11H-chromeno[6,7-b][1,4]benzodioxepine  substituted by hydroxy groups at positions 8 and 13, methyl groups at positions 2, 2, 5 and 10, oxo groups at positions 4 and 11 and a formyl group at position 7. Isolated from Chaetomium brasiliense, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite. It is also related to or classified as aldehyde . It is also related to or classified as polyphenol, organic heterotetracyclic compound, depsidones.
The molecule <smiles>Cl.Cc1ncc(n1CCO)[N+]([O-])=O</smiles> is A hydrochloride salt resulting from the mixture of equimolar amounts of metronidazole and hydrogen chloride. It has the role of antiamoebic agent. It has the role of antimicrobial agent. It has the role of antiparasitic agent. It has the role of antibacterial drug. It has the role of prodrug. It has the role of antitrichomonal drug. It is also related to or classified as hydrochloride.
The molecule <smiles>O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](OC(=O)C)[C@H](OC(=O)C)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](OC(=O)C)[C@H](O)[C@@H]6O)COC(=O)C</smiles> is Hebevinoside XIII.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CC(C)C(C(O)C(O)=O)C(O)=O</smiles> is 3-isopropylmalic acid. Its functional parent is succinic acid. It is a conjugate acid of 3-isopropylmalate(2-). It is also related to or classified as dicarboxylic fatty acid, 2-hydroxydicarboxylic acid.
The molecule <smiles>[H][C@@]12\C=C(C)\[C@@H](C[C@@H](OC(C)=O)C(C)(C)\C=C\[C@H](C)[C@@H](OC(C)=O)[C@]1(C[C@@H](C)[C@@H]2OC(=O)c1ccccc1)OC(C)=O)OC(C)=O</smiles> is A macrocyclic diterpenoid isolated from Euphorbia helioscopia and has been shown to exhibit cytotoxicity against HL-60 cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid .  It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as benzoate ester.
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O)O)C)C)[C@@H](CCC(=C)C(C)C)CO</smiles> is a 3beta-hydroxy steroid that is 4-methylergosta-7,24(28)-dien-3-ol substituted by additional hydroxy groups at positions 2 and 21 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa and exhibits cytotoxic activity against human cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a 3beta-hydroxy steroid, a 21-hydroxy steroid and a triol.
The molecule <smiles>C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of one L-lysine and two L-glutamic acid units joined by peptide linkages. It derives from a L-lysine and a L-glutamic acid.