mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C/C=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 a 2-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a but-2-enoyl-CoA and a tiglic acid. It is a conjugate acid of a 2-methylcrotonoyl-CoA(4-).
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(C[C@H]5O)(C)C)C)C)C)(C)CO)O</smiles> is a pentacyclic triterpenoid that is oleanane containing a double bond between positions 12 and 13 and substituted by hydroxy groups at the 3beta, 22beta and 24-positions. It derives from a hydride of an oleanane.
The molecule <smiles>[H]C(=O)\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is (2-trans,6-trans)-farnesal. It is also related to or classified as polyprenal . It is also related to or classified as farnesal .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 4-methoxy-N-[(4S,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@]3([H])[C@@H](O)[C@H](O)[C@]4(C)OC[C@@]13[C@@]4([H])[C@@H](OC(=O)[C@H](C)CC)C(=O)O2</smiles> is A quassinoid isolated from Quassia amara and Quassia africana. It has been shown to exhibit  antimalarial, cytotoxic and antiviral activities. It has the role of antiviral agent. 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 enone .  It is also related to or classified as secondary alcohol . It is also related to or classified as triol, cyclic ether, organic heteropentacyclic compound, quassinoid.
The molecule <smiles>CC[C@H](C)[C@H](N)CC[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi(CH2CH2)Ala group attached to the amino terminus. It is also related to or classified as glycopeptide .
The molecule <smiles>C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O)C(=O)N</smiles> is a nicotinamide mononucleotide. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a NMN zwitterion.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)([O-])[O-])O</smiles> is a 2'-deoxyribonucleoside 5'-monophosphate(2-) obtained by deprotonation of the phosphate OH groups of 2'-deoxyadenosine 5'-monophosphate (dAMP). It has a role as a human metabolite and a fundamental metabolite. It is a 2'-deoxynucleoside 5'-monophosphate(2-) and a purine 2'-deoxyribonucleoside 5'-phosphate(2-). It is a conjugate base of a 2'-deoxyadenosine 5'-monophosphate.
The molecule <smiles>[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)O)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)O)O)O)O)O)O)C(=O)O)O)O</smiles> is a trisaccharide in which three alpha-D-galactopyranuronic acid units are joined via (1->4)-linkages. It has a role as a bacterial xenobiotic metabolite. It is a carbohydrate acid and a trisaccharide.
The molecule <smiles>[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@@H](O)CO</smiles> is an organic heterotricyclic compound that is a 5'''-epimer of silvestrol. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as ether . It is also related to or classified as organic heterotricyclic compound, dioxanes.
The molecule <smiles>CC[C@H](C)[C@H](N)\C=C\[C@@H](C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC[C@H](CN)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O</smiles> is A glycopeptide that consists of glycyl, phenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified IlePsi[(E)-CH=CH]Ala group attached to the amino terminus. It is also related to or classified as glycopeptide .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O)CO)OC)NC(=O)C)CO)O)O</smiles> is a methyl glycoside that is N-acetyl-alpha-D-galactosaminyl-(1->3)-N-acetyl-beta-D-galactosamine in which the anomeric hydroxy group is replaced by methoxy. It is a methyl glycoside and a disaccharide derivative.
The molecule <smiles>CC(C)CCCCCCC/C=C\\C(=O)NO</smiles> is a hydroxamic acid resulting from the formal condensation of the carboxy group of (Z)-11-methyldodec-2-enoic acid with the nitrogen of hydroxylamine.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide that is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the hydroxy groups at positions 2 and 3 of the mannosyl residue have been glycosylated by beta-D-xylopyranosyl and alpha-D-mannopyranosyl residues respectively, while the GlcNAc residue at the reducing end carries also an alpha-L-fucosyl residue attached via a (1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CN1C(=O)[C@@]2(C3=C(C4=C(C5=CC=CC=C5N4[C@@]2(C1=O)O)OC)NC6=CC=CC=C63)O</smiles> is an organic heterohexacyclic compound that is cladoniamide B in which both of the chlorines are replaced by hydrogen. It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, a dicarboximide, a tertiary alcohol and a diol.
The molecule <smiles>[H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO</smiles> is an organic heterotricyclic compound that consists of a  2,3,3a,8b-tetrahydro-H-benzo[b]cyclopenta[d]furan framework substituted by hydroxy groups at positions C-1 and C-8b, a methoxycarbonyl group at C-2, a phenyl group at C-3, a 4-methoxyphenyl group at C-3a, a methoxy group at C-8 and a 1,4-dioxan-2-yloxy group at position C-6 which in turn is substituted by a methoxy group at position 3 and a 1,2-dihydroxyethyl group at position 6. Isolated from Aglaia silvestris, it exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as methyl ester . It is also related to or classified as ether . It is also related to or classified as organic heterotricyclic compound, dioxanes.
The molecule <smiles>[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is the organic sodium salt of ethylenediaminetetraacetic acid (EDTA) in which three sodium cations are associated with one trianion of EDTA. It is also related to or classified as organic sodium salt.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC=C(OC)C=C3</smiles> is 5,7-dihydroxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a purine ribonucleoside that is 9H-purine attached to a beta-D-ribofuranosyl residue at position 9 via a glycosidic (N-glycosyl) linkage. It has a role as a fungal metabolite. It is a purine ribonucleoside and a purines D-ribonucleoside. It derives from a beta-D-ribose.
The molecule <smiles>C[C@@]1(CC[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2(C1)O)(C)C)C)C=C</smiles> is an isopimarane diterpenoid that is isopimarane in which the ethyl subtituent at position 13 has undergone formal dehydrogenation to the corresponding vinyl group, and in which the hydrogen at position 8 has been replaced by a hydroxy group. It has been found in the leaves of several plants, including Cryptomeria japonica and Isodon rubescens. It has a role as a plant metabolite, a volatile oil component and an antioxidant. It is an isopimarane diterpenoid, a carbotricyclic compound, a tertiary alcohol and an olefinic compound.
The molecule <smiles>OCCCO</smiles> is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210degreeC) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has the role of metabolite. It has the role of protic solvent. It is also related to or classified as propane-1,3-diols.
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and a prenyl group at position 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of radical scavenger. It has the role of anti-inflammatory agent. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C</smiles> is a 17beta-hydroxy steroid that is testosterone in which the 4,5 double bond has been reduced to a single bond with alpha-configuration at position 5. It has a role as an androgen, a human metabolite, a Daphnia magna metabolite and a mouse metabolite. It is a 17beta-hydroxy steroid, a 17beta-hydroxyandrostan-3-one and a 3-oxo-5alpha-steroid. It derives from a hydride of a 5alpha-androstane.
The molecule <smiles>CCCC1=CC(=O)NC(=S)N1</smiles> is a pyrimidinethione consisting of uracil in which the 2-oxo group is substituted by a thio group and the hydrogen at position 6 is substituted by a propyl group. It has a role as an antithyroid drug, a carcinogenic agent, an antimetabolite, a hormone antagonist, an EC 1.14.13.39 (nitric oxide synthase) inhibitor, an antioxidant and an antidote to paracetamol poisoning. It derives from a uracil.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CO</smiles> is the (2-trans,6-trans)-stereoisomer of  farnesol. It has the role of plant metabolite. It is also related to or classified as farnesol .
The molecule <smiles>C[C@H](C(=O)OCCON=C(C)C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl</smiles> is a quinoxaline derivative used as systemic herbicide for annual and perennial grasses. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a phenoxy herbicide. It is an aromatic ether, an organochlorine compound, a quinoxaline derivative, a carboxylic ester and an oxime O-ether.
The molecule <smiles>CCCCCCCCC\C=C\C(=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 having trans-dodec-2-enoyl as the S-acyl group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is coenzyme A. Its functional parent is trans-2-dodecenoic acid. It is a conjugate acid of trans-dodec-2-enoyl-CoA(4-). It is also related to or classified as dodecenoyl-CoA . It is also related to or classified as trans-2-enoyl-CoA .
The molecule <smiles>O=C1C(N[C@H]2O[C@H]([C@H](O)[C@@H]([C@H]2OC)O)C)=CC(=O)C3=C1C=C4C(=O)[C@]5(O)C6=C(O)C(=C(C)C=C6CC[C@@]5(C(C4=C3O)=O)OC)C(=O)OC</smiles> is Arenimycin. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c(CC=C(C)C)c(O)c1O</smiles> is A  tetrahydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' and prenyl groups at positions 2' and 5'. Isolated from Erythrina sigmoidea, it exhibits anti-inflammatory and antioxidant activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of radical scavenger. It has the role of anti-inflammatory agent. It has the role of anti-obesity agent. Its functional parent is (2S)-flavanone. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as tetrahydroxyflavanone.
The molecule <smiles>OC(=O)c1cc(cc(c1NCCCCCCNc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[N+]([O-])=O)[N+]([O-])=O</smiles> is an N-substituted diamine that consists of 1,6-hexanediamine bearing two 2-carboxy-4,6-dinitrophenyl (DNCP) substituents at the N(1)- and N(6)-positions. Its functional parent is hexane-1,6-diamine. It is also related to or classified as benzoic acids, C-nitro compound, N-substituted diamine.
The molecule <smiles>C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2[O-])O)O</smiles> is a phenolate anion that is the conjugate base of 2,4,6-trihydroxybenzophenone, obtained by deprotonation of one of the two ortho-hydroxy groups. Major structure at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,4,6-trihydroxybenzophenone.
The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H]([C@@]([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy groups at position 16 and 23 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
The molecule <smiles>[H][C@]12CC[C@@]3(O1)C(=O)C[C@@]1([H])C[C@H](C)CC(=O)[C@@]31CCCN2O</smiles> is Sieboldine A(rel). It has the role of metabolite. It is also related to or classified as furans, organonitrogen compound.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CC[C@H](NC(=O)CCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)C(=O)N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups.   It is also related to or classified as dipeptide . It is also related to or classified as N-acyl-beta-D-glucosamine . It is also related to or classified as benzoic acids, C-nitro compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CC3CC3</smiles> is 1-[(5S,6S,9R)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O)O)OC</smiles> is a monomethoxyflavone that is sideroxylin in which the methyl group at position 6 has been replaced by a hydrogen. It has been isolated from Hydrastis canadensis and Dracaena cochinchinensis. It has a role as a plant metabolite. It is a dihydroxyflavone and a monomethoxyflavone. It derives from a sideroxylin.
The molecule <smiles>CNCC[C@@]1(CCc2ncccc2C1)c1ccc(OC)c(OC)c1</smiles> is 5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tortuosum). It has the role of plant metabolite. It is also related to or classified as quinoline alkaloid.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=CC(=CC(=C3C2=O)C(=O)OC)O)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by a methyl group at position 6, hydroxy groups at positions 3 and 8, an oxo group at position 9 and a methoxy carbonyl at position 1. It has been isolated from Microdiplodia species and Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a polyphenol, an aromatic ester and a methyl ester.
The molecule <smiles>CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]22C(=O)O[C@@H]3OC(=O)[C@H](O)[C@]123</smiles> is A terpenoid trilactone found in extracts of Ginkgo biloba. It is also related to or classified as sesquiterpene lactone.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-methoxyphenyl)-3-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)=C[C@H]1C\C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O1</smiles> is A monoterpene glycoside that is geraniol-5,10-olide glycosylated at position 1 by a beta-D-glucopyranosyl group. Isolated from the aerial parts of Sibiraea angustata, it exhibits anti-obesity activity. It has the role of metabolite. It has the role of anti-obesity agent. It is also related to or classified as beta-D-glucoside . It is also related to or classified as gamma-lactone . It is also related to or classified as terpene lactone, monosaccharide derivative, monoterpene glycoside.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC/C=C/C(=O)O)O</smiles> is an (omega-1)-hydroxy fatty acid that is henicosanoic acid in which a double bond with E configuration has been introduced at the 2-3 position and in which the pro-R hydrogen at position 20 has been replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid.
The molecule <smiles>O=C1C(C=2C(=O)C=C(O)C=3C2C=C4OC(C)=CC(=C4C3O)O)=C5C(=C(O)C6=C(O)C=C(OC6=C5)C)C(=C1)O</smiles> is Iso-ustilaginoidin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCC(=O)O[C@H]1[C@H](C[C@]2([C@H]1[C@H]([C@@]34CO[C@@]2([C@@]([C@@H]3[C@H](C=C[C@H]4OC(=O)C)C(=C)C)(C)O)O)OC(=O)C5=CC=CC=C5)OC(=O)C)C</smiles> is a tetracyclic diterpenoid isolated from the whole plant of Euphorbia decipiens and exhibits inhibitory activity against prolyl endopeptidase (EC 3.4.21.26). It has a role as a metabolite and an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is a butyrate ester, a tetracyclic diterpenoid, a benzoate ester, an acetate ester, a cyclic ether, a bridged compound and a lactol.
The molecule <smiles>COc1ccc(C=O)cc1OC</smiles> is A dimethoxybenzene that is benzaldehyde substituted by methoxy groups at positions 3 and 4. It is found in peppermint, ginger, raspberry, and other fruits. It has the role of antifungal agent. It is also related to or classified as benzaldehydes, dimethoxybenzene.
The molecule <smiles>[H]C(=O)\C=C\CCCCCCCCCCCCC</smiles> is A hexadecenal containing a double bond at position 2 (the trans-stereoisomer). It is also related to or classified as 2-hexadecenal . It is also related to or classified as trans-2,3-unsaturated fatty aldehyde .
The molecule <smiles>C[NH2+]C(CCc1nc(C[C@H](N)C(O)=O)c[nH]1)C(O)=O</smiles> is an ammonium ion that is a derivative of L-histidine having a 3-carboxy-3-(methylammonio)propyl group at the 2-position on the imidazole ring. It is a conjugate acid of 2-[3-carboxylato-3-(methylammonio)propyl]-L-histidine dizwitterion. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)=CCc1cc2c(cc1O)[nH]c1ccc(C)cc21</smiles> is A carbazole alkaloid that is 9H-carbazole substituted by a hydroxy group at position 2, a methyl group at position 6 and a prenyl group at position 3. Isolated from Murraya siamensis, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as phenols . It is also related to or classified as carbazole alkaloid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2,2,2-trifluoro-N-[(5S,6R,9S)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OS(=O)S(=O)[O-]</smiles> is a sulfur oxoanion. It is a conjugate base of a dithionous acid. It is a conjugate acid of a dithionite(2-).
The molecule <smiles>CC1=C(C(C(=C(N1)C)[N+](=O)[O-])C2=CC=CC=C2C(F)(F)F)C(=O)OC</smiles> is a pentasubstituted dihydropyridine carrying methoxycarbonyl, 2-(trifluoromethyl)phenyl and nitro substituents at positions 3, 4 and 5 respectively as well as two methyl substituents at positions 2 and 6. It is a dihydropyridine, a methyl ester, a C-nitro compound and a member of (trifluoromethyl)benzenes.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OP(O)(=O)OC[C@H](N)C(O)=O</smiles> is an N-acyl-D-glucosamine 1-phosphate in which the phosphate group of 2-(acetylamino)-2-deoxyglucose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is a conjugate acid of O-(N-acetylglucosamine-1-phosphonatooxy)-L-serine(1-). It is also related to or classified as N-acyl-D-glucosamine 1-phosphate, O-phosphoamino acid, L-serine derivative.
The molecule <smiles>[H][C@]1(CC(=O)OC(C)(O)[C@H](C)N1)[C@H](O)[C@H](O)C(=O)N[C@@H](CC(C)C)[C@]1([H])Cc2cccc(O)c2C(=O)O1</smiles> is A member of the class of isocoumarins isolated from the marine fungus Alternaria tenuis and has been shown to exhibit cytotoxic activities. It has the role of antineoplastic agent. It has the role of marine metabolite. It has the role of fungal metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as secondary alcohol . It is also related to or classified as isocoumarins.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](NC(=O)CCCCCNc2c(cc(cc2[N+]([O-])=O)[N+]([O-])=O)C(O)=O)[C@@H](O)[C@@H]1O</smiles> is an N-acyl-beta-D-glucosamine where the N-acyl group is specified as 6-[(2-carboxy-4,6-dinitrophenyl)amino]hexanoyl.   It is also related to or classified as N-acyl-beta-D-glucosamine . It is also related to or classified as benzoic acids, C-nitro compound.
The molecule <smiles>CC1=CCCC1(C)C</smiles> is A cycloalkene consisting of cyclopentene having a methyl group at the 1-position and gem-dimethyl groups at the 5-position. It is also related to or classified as cycloalkene .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](O2)[C@@H](CO)O)O)O)O)O</smiles> is a glycosylmannose consisting of an beta-D-galactofuranosyl residue attached to alpha-D-mannopyranose at the 3-position. It has a role as an epitope.