mingxuzhang/ChEBI-Augmented huggingface dataset:
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 alpha-D-mannoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively It has a role as a chromogenic compound. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-mannoside. It derives from an indoxyl.
The molecule <smiles>C1=C2C=C(C(=O)OC2=C(C(=C1F)O)F)C(=O)O</smiles> is a hydroxycoumarin having the hydroxy group located at position 7 and bearing two fluoro substituents at positions 6 and 8 as well as a carboxy group at position 3. A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a monocarboxylic acid.
The molecule <smiles>CC(OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)CC3=CSC(=N3)N)CSC4=NN=NN4CCN(C)C)OC(=O)OC5CCCCC5</smiles> is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has a role as a prodrug. It derives from a cefotiam.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](C)O[C@]([H])(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC(=O)[C@]23C[C@H](OC(=O)C(\C)=C\CC[C@](C)(O[C@@H]4O[C@H](C)[C@@H](OC(=O)C(\C)=C\CC[C@@](C)(O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)C=C)[C@H](O)[C@H]4O)C=C)C(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O[C@]6([H])O[C@H](CO[C@@H]7O[C@H](C)[C@H](O)[C@H](O)[C@H]7O[C@]7([H])OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H](O)[C@H]1O</smiles> is A triterpenoid saponin isolated from the roots of of the Madagascan plant Albizia gummifera and has been shown to exhibit cytotoxicity against human ovarian cancer cell line. It has the role of antineoplastic agent. It has the role of plant metabolite.  It is also related to or classified as enoate ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>[K+].[K+].CN1c2ccc(NC(=O)CI)cc2C(C)(C)\C1=C\C=C\C=C\C=C\C1=[N+](CCS([O-])(=O)=O)c2ccc3c(cc(cc3c2C1(C)C)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is SNIR4 dye. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic potassium salt.
The molecule <smiles>CCOC(=O)C1=C(C2=C(O1)C=CC(=C2)Br)NC(=O)CN3CCN(CC3)C</smiles> is 5-bromo-3-[[2-(4-methyl-1-piperazinyl)-1-oxoethyl]amino]-2-benzofurancarboxylic acid ethyl ester. It is also related to or classified as amino acid amide.
The molecule <smiles>C[C@H]([C@@H](C(=O)[O-])NC(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosohate and carboxy groups of L-threonylcarbamoyladenylate. It is an organophosphate oxoanion and an alpha-amino-acid anion.
The molecule <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(=O)O[C@@H]1C[C@]3([H])C[C@@H](O)C[C@@]1([H])N3C)c1ccccc1)N2C</smiles> is Grahamine D, (rel)-. It has the role of metabolite. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)(CO)O</smiles> is a glycol that is 2-methylpropane in which the two hydroxy groups are located at positions 1 and 2.. It has a role as a mouse metabolite, a rat metabolite, a human urinary metabolite, a human xenobiotic metabolite and a bacterial xenobiotic metabolite. It is a primary alcohol, a glycol and a tertiary alcohol. It derives from a hydride of an isobutane.
The molecule <smiles>CCC(CO)C(=O)O</smiles> is a branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism. It has a role as a human metabolite. It is a short-chain fatty acid, a branched-chain saturated fatty acid and a hydroxy fatty acid. It is a conjugate acid of a 2-ethylhydracrylate.
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, beta-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-lactose. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@@H]1[C@@H](C[C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@H]4[C@H]([C@H](O[C@@H]([C@@H]4O)O)CO)O)C)CO)O)O)O</smiles> is a tetrasaccharide consisting of alpha-D-abequose, alpha-D-mannose, alpha-L-rhamnose and alpha-D-galactose residues linked sequentially (1->3), (1->4) and (1->3); epitope of the O-antigen polysaccharide in Salmonella. It has a role as an epitope.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O</smiles> is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2S,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as polyphenol, trihydroxyflavanone, aromatic ketone.
The molecule <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1C(C(C(=O)O[C@H]3C[C@@]4([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C3)N4C)C1(C)C(O)=O)c1ccccc1)N2C</smiles> is Grahamine C, (rel)-. It has the role of metabolite. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC1CN(CC(O1)C)C(=O)COC(=O)C2(CCCC2)C3=CC=C(C=C3)F</smiles> is 1-(4-fluorophenyl)-1-cyclopentanecarboxylic acid [2-(2,6-dimethyl-4-morpholinyl)-2-oxoethyl] ester. It is also related to or classified as organofluorine compound .
The molecule <smiles>C1[C@H]([C@H]([C@H](C(O1)O)O)O)O</smiles> is a D-ribose and the D-enantiomer of ribopyranose. It is a ribopyranose and a D-ribose. It is an enantiomer of a L-ribopyranose.
The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C</smiles> is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a 17alpha-hydroxy steroid, a withanolide and an epoxy steroid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=O)NC7=O)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C9N=C(NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=O)NC1=O)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=CC(=NC1=O)N)CO)O)O</smiles> is an RNA fragment comprised of five guanosine, eight adenosine, seven uridine and five cytidine residues connected by 3'->5' phosphodiester linkages in the sequence C-U-G-C-G-A-U-U-U-U-A-A-A-G-A-C-C-U-A-G-A-G-U-A-C.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc([C@H]2CC(=O)c3ccc(O)cc3O2)c(O)cc1O</smiles> is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and  trihydroxyflavanone moieties at positions 5'', 4'' and 3'' respectively (the 2R,3''R,4''R,5''S stereoisomer). Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as 4'-hydroxyflavanones . It is also related to or classified as polyphenol, trihydroxyflavanone, aromatic ketone.
The molecule <smiles>CC1=C(SC=[N+]1CC2=CN=C(NC2=O)C)CCOP(=O)(O)OP(=O)(O)O</smiles> is a 1,3-thiazolium cation that is the cationic form of oxythiamine pyrophosphate It is a 1,3-thiazolium cation and a thiamine phosphate.
The molecule <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C\C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C</smiles> is Grahamine B, (rel)-. It has the role of metabolite. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide that is D-galactopyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. Its functional parent is beta-D-GlcpNAc-(1->3)-D-Galp.  It is also related to or classified as oligosaccharide . It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C1=CC(=CC=C1[C@H](C(=O)O)N)O</smiles> is the D-enantiomer of 4-hydroxyphenylglycine. A non-proteinogenic amino acid found in Herpetosiphon aurantiacus. It is an enantiomer of a L-4-hydroxyphenylglycine. It is a tautomer of a D-4-hydroxyphenylglycine zwitterion.
The molecule <smiles>C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl</smiles> is a monocarboxylic acid that is the 4'-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a monocarboxylic acid, a dichlorobenzene, a secondary amino compound and a member of phenols. It derives from a diclofenac.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1cc(C=O)c(O)cc1O</smiles> is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and 2,4-dihydroxybenzaldehyde moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant. It has the role of plant metabolite.  It is also related to or classified as dihydroxybenzaldehyde . It is also related to or classified as polyphenol, aromatic ketone.
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](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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 heptasaccharide derivative that is beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>[H][C@]12C[C@@H](O)C[C@]([H])([C@@H](C1)OC(=O)C1(C)C(C(C1C(=O)O[C@H]1C[C@@]3([H])C[C@@H](OC(=O)C(\C)=C/C)[C@@]([H])(C1)N3C)c1ccccc1)C(O)=O)N2C</smiles> is Grahamine A, (rel)-. It has the role of metabolite. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(OC[C@@H]8[C@H]([C@H]([C@@H](O8)N9C=NC2=C(N=CN=C29)N)O)OP(=O)(O1)[O-])[O-])[O-]</smiles> is a cyclic trinucleotide that consists of two AMP and one GMP units cyclised via 3',5'-linkages, major species at pH 7.3.
The molecule <smiles>CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)[NH3+]</smiles> is an organic cation that is the conjugate acid of fingolimod. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fingolimod.
The molecule <smiles>C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)[N+](=O)[O-]</smiles> is azobenzene substituted at the phenyl 4-positions by an amino and a nitro group. It has a role as a dye and an allergen. It is a member of azobenzenes and a primary arylamine. It derives from an azobenzene.
The molecule <smiles>CC1=C[C@H]([C@@H]([C@H](C1)c1ccc(O)cc1O)C(=O)c1ccc(O)cc1O)c1c(O)ccc([C@H]2Oc3cc(O)ccc3C(=O)[C@@H]2O)c1O</smiles> is A member of the class of polyphenols consisting of a methylcyclohexene ring attached to a 2,4-dihydroxyphenyl, 2,4-dihydroxybenzoyl and dihydroflavonol moieties at positions 5'', 4'' and 3'' respectively. Regarded biogenetically as a Diels-Alder adduct, it is isolated from the stem barks of Morus macroura and exhibits antioxidant activity. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone .  It is also related to or classified as dihydroflavonols . It is also related to or classified as polyphenol, aromatic ketone.
The molecule <smiles>CC1=CC(=NO1)C(=O)NCCC2=CCCCC2</smiles> is N-[2-(1-cyclohexenyl)ethyl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[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](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino ctasaccharide that is alpha-L-Fuc-(1->3)-[beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)]-GlcNAc in which the mannosyl group is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It has the role of carbohydrate allergen. It is also related to or classified as amino octasaccharide.
The molecule <smiles>CC1=C(C=C(C=C1)C(=O)NCCN2[C@H](CN3C2=NC[C@H]3CC4=CC=CC=C4)CC5=CC=C(C=C5)OC)Br</smiles> is 3-bromo-N-[2-[(3R,6S)-6-[(4-methoxyphenyl)methyl]-3-(phenylmethyl)-2,3,5,6-tetrahydroimidazo[1,2-a]imidazol-7-yl]ethyl]-4-methylbenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](C(=O)[O-])[NH3+])C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-Ala-gamma-D-Glu-meso-Dap-D-Ala, arising from deprotonation of the the three carboxy groups and protonation of both amino groups; major species at pH 7.3. It is a conjugate base of a L-Ala-gamma-D-Glu-meso-Dap-D-Ala.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12</smiles> is an acetate ester resulting from the formal condensation of the 21-hydroxy function of 6alpha-methylprednisolone compound with acetic acid. It has the role of anti-inflammatory drug. Its functional parent is 6alpha-methylprednisolone. It is also related to or classified as tertiary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as acetate ester .  It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 17alpha-hydroxy steroid, 20-oxo steroid, steroid ester.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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(C2=C(C=C1O)OC(=CC2=O)C3=CC=C(C=C3)OC4=C(C=C5C(=C4O)C(=O)CC(O5)C6=CC=C(C=C6)O)OC)O</smiles> is a biflavonoid isolated from Cephalotaxus wilsoniana and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a biflavonoid, a hydroxyflavone and a methoxyflavone.
The molecule <smiles>CCCCCCCC1=CC(=O)C2=CC=CC=C2N1</smiles> is a quinolone consisting of quinolin-4(1H)-one carrying a heptyl substituent at position 2. It has a role as an antibacterial agent, an iron chelator, a signalling molecule and a metabolite. It is a tautomer of a 2-heptyl-4-hydroxyquinoline.
The molecule <smiles>CC(=O)c1c(O)cc2CC(O)CC(=O)c2c1C</smiles> is A member of the class tetralins that is 3,4-dihydronaphthalen-1(2H)-one substituted by an acetyl, two hydroxy and methyl groups at positions 7, 3, 6 and 8 respectively. It isolated from Micromonospora and acts as an inhibitor of lipid peroxidation. It has the role of antioxidant. It has the role of metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as tetralins, cyclic ketone, methyl ketone, aromatic ketone.
The molecule <smiles>[H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@@H](C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO</smiles> is A branched hexasaccharide corresponding to the complete inner core of the lipopolysaccharide mutant 44/76(Mu-4) of Neisseria meningitidis. It is also related to or classified as oligosaccharide phosphate, amino hexasaccharide.
The molecule <smiles>C[C@@H](O)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is benarthin. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>[117Sn]</smiles> is the stable isotope of tin with relative atomic mass 116.902956, 7.68 atom percent natural abundance and nuclear spin (1)/2.
The molecule <smiles>CSCCC[C@@H](C(=O)[O-])N(O)O</smiles> is an N,N-dihydroxy-alpha-amino-acid anion obtained by deprotonation of the carboxy group of any N,N-dihydroxy-L-polyhomomethionine; major species at pH 7.3. It is a conjugate base of a N,N-dihydroxy-L-polyhomomethionine.
The molecule <smiles>O1C(CCC=2C(C=3C=4CCC(OC4C(O)=C(OC)C3)C=5C=C(OC)C(OC)=C(O)C5)=CC(OC)=C(O)C12)C=6C=C(OC)C(OC)=C(O)C6</smiles> is 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12CSC(=N1)[C@@H](Cc1ccccc1)N(C)C(=O)[C@]1([H])CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](Cc1ccccc1)OC(=O)[C@H](C)[C@@H](C)NC(=O)[C@]([H])(NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@]1([H])CSC(=N1)[C@@H](CC)NC2=O)[C@@H](C)O</smiles> is A 31-membered macrocyclic cyclodepsipeptide isolated from the cyanobacterium Lyngbya confervoides and has been shown to exhibit antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as cyclodepsipeptide . It is also related to or classified as macrocycle .
The molecule <smiles>[H][C@]1(OC(O)(CO)C[C@H](O)[C@H]1NC(C)=O)[C@H](O)[C@H](O)CO</smiles> is the primary alcohol formed by reduction of N-acetylneuraminic acid. Its functional parent is N-acetylneuraminic acid. It is also related to or classified as primary alcohol .
The molecule <smiles>C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O)O</smiles> is a glycosyloxyisoflavone that is genistin in which the hydroxy hydrogen at position 6'' has been replaced by a malonyl group. It has a role as a plant metabolite. It is a glycosyloxyisoflavone, a hydroxyisoflavone, a malonate ester, a monosaccharide derivative and a beta-D-glucoside. It derives from a genistein 7-O-beta-D-glucoside.
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[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)c1cccc(O)c1O)C(O)=O</smiles> is Tribenarthin. It has the role of metabolite. It is also related to or classified as peptide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](/C=C/[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a C-glycosylphytoceramide consisting of 1-O-(alpha-D-galactopyranosyl)-N-nonacosanoylphytosphingosine with the anomeric oxygen replaced by a methylylidene group. It has a role as a ceramide allergen.
The molecule <smiles>C[C@@H]1CC[C@]2(CC[C@@H]([C@@H]2[C@]13CCC(=CC3)C)C(=C)C)C</smiles> is a carbotricyclic compound and diterpene that is 1',2',3',3a',5',6',7',7a'-octahydrospiro[cyclohex-3-ene-1,4'-indene] which is substituted by methyl groups at the 4, 5', and 7a' positions, and by an isopropenyl group at the 3' position. It is produced in the stele of Arabidopsis roots and contributes to the direct defense against root herbivores. It is a diterpene, a spiro compound and a carbotricyclic compound.
The molecule <smiles>Oc1ccc(cc1)-c1coc2cc(O)ccc2c1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by an additional hydroxy group at position 4'. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of antineoplastic agent. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It has the role of plant metabolite. It has the role of phytoestrogen. It is a conjugate acid of daidzein(1-). It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CC(C)(C)C1=CC=C(C=C1)C=CC(=O)NC2=NCCS2</smiles> is 3-(4-tert-butylphenyl)-N-(4,5-dihydrothiazol-2-yl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>[H][C@@]12CO[C@@H](c3cc(O)cc(OC)c3)[C@]1([H])C(=O)O[C@H]2c1cc(O)c(OC)c(OC)c1</smiles> is A lignan that is tetrahydro-1H,3H-furo[3,4-c]furan-1-one substituted by a 3-hydroxy-4,5-dimethoxyphenyl at position 3 and a 3-hydroxy-4,5-dimethoxyphenyl group at position 5. Isolated from the rhizomes of Imperata cylindrica, it exhibits vasodilative activity. It has the role of metabolite. It has the role of vasodilator agent. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as gamma-lactone . It is also related to or classified as methoxybenzenes.