introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion that is the conjugate base of ent-glycosmisic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (2S,3R)-glycosmisic acid.
IUPAC name: (E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
SMILES: COc1cc([C@H]2Oc3c(OC)cc(/C=C/C(=O)O)cc3[C@@H]2CO)ccc1[O-]
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=N][C@H1][O][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][=N][C@@H1][Ring1][S][C][O][=C][C][=C][Ring2][Ring1][Branch2][O-1]
InChI: InChI=1S/C20H20O7/c1-25-16-9-12(4-5-15(16)22)19-14(10-21)13-7-11(3-6-18(23)24)8-17(26-2)20(13)27-19/h3-9,14,19,21-22H,10H2,1-2H3,(H,23,24)/p-1/b6-3+/t14-,19+/m0/s1
Topological polar surface area: 108.0
XLogP: 2.8
The molecule is an anthocyanidin chloride that has peonidin as the cationic component. It has a role as a metabolite, an antineoplastic agent, an apoptosis inducer and an antioxidant. It contains a peonidin.
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)chromenylium-3,5,7-triol;chloride
SMILES: COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2[O-])ccc1O.Cl
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=O+1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][N][O-1][=C][C][=C][Ring2][Ring1][Ring1][O].[Cl]
InChI: InChI=1S/C16H12O6.ClH/c1-21-15-4-8(2-3-11(15)18)16-13(20)7-10-12(19)5-9(17)6-14(10)22-16;/h2-7H,1H3,(H3-,17,18,19,20);1H
Topological polar surface area: 91.2
The molecule is an L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-methionine, obtained by deprotonation of the carboxy group. It is a conjugate base of a N-acetyl-L-methionine. It is an enantiomer of a N-acetyl-D-methionine(1-).
IUPAC name: (2S)-2-acetamido-4-methylsulfanylbutanoate
SMILES: CSCC[C@H](N=C(C)[O-])C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13NO3S/c1-5(9)8-6(7(10)11)3-4-12-2/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/p-1/t6-/m0/s1
Topological polar surface area: 94.5
XLogP: 0.7
The molecule is an aryl sulfide that is (2Z,3Z)-bis[amino(sulfanyl)methylidene]butanedinitrile in which the sulfanyl hydrogens are replaced by 2-aminophenyl groups. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It is an enamine, an aryl sulfide, a substituted aniline and a dinitrile.
IUPAC name: (2Z,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
SMILES: N#CC(=C(/N)Sc1ccccc1N)/C(C#N)=C(\N)Sc1ccccc1N
SELFIES: [N][#C][C][=Branch1][#C][=C][Branch1][C][/N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][/C][Branch1][Ring1][C][#N][=C][Branch1][C][\N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C18H16N6S2/c19-9-11(17(23)25-15-7-3-1-5-13(15)21)12(10-20)18(24)26-16-8-4-2-6-14(16)22/h1-8H,21-24H2/b17-11+,18-12+
Topological polar surface area: 202.0
XLogP: 2.0
The molecule is a member of the class of catechols that is benzene-1,2-diol substituted by a nitro group at position 4.It is the by-product of the hydroxylation of p-nitrophenol. It has a role as a lipoxygenase inhibitor and a human xenobiotic metabolite. It is a C-nitro compound and a member of catechols. It is a conjugate acid of a 2-hydroxy-4-nitrophenolate.
IUPAC name: 4-nitrobenzene-1,2-diol
SMILES: O=[N+]([O-])c1ccc(O)c(O)c1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H
Topological polar surface area: 86.3
XLogP: 1.7
The molecule is tetraanion of methanofuran arising from deprotonation of all five carboxy groups and protonation of the amino group; major species at pH 7.3. It is a conjugate base of a methanofuran.
IUPAC name: (3R,4S)-7-[[(1S)-4-[[(1S)-4-[2-[4-[[5-(azaniumylmethyl)furan-3-yl]methoxy]phenyl]ethylamino]-1-carboxylato-4-oxobutyl]amino]-1-carboxylato-4-oxobutyl]amino]-7-oxoheptane-1,3,4-tricarboxylate
SMILES: NCc1cc(COc2ccc(CCN=C([O-])CC[C@H](N=C([O-])CC[C@H](N=C([O-])CC[C@H](C(=O)O)[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)cc2)co1
SELFIES: [N][C][C][=C][C][Branch2][=Branch1][#C][C][O][C][=C][C][=C][Branch2][Branch1][P][C][C][N][=C][Branch1][C][O-1][C][C][C@H1][Branch2][Ring2][#C][N][=C][Branch1][C][O-1][C][C][C@H1][Branch2][Ring1][#C][N][=C][Branch1][C][O-1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring2][N][=C][O][Ring2][Branch1][Ring1]
InChI: InChI=1S/C34H44N4O15/c35-16-22-15-20(18-53-22)17-52-21-3-1-19(2-4-21)13-14-36-27(39)10-7-25(33(48)49)38-29(41)11-8-26(34(50)51)37-28(40)9-5-23(31(44)45)24(32(46)47)6-12-30(42)43/h1-4,15,18,23-26H,5-14,16-17,35H2,(H,36,39)(H,37,40)(H,38,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)/p-4/t23-,24+,25-,26-/m0/s1
Topological polar surface area: 338.0
XLogP: -0.4
The molecule is a linear amino tetrasaccharide that consists of four 2-acetamido-3-O-acetyl-2-deoxy-alpha-D-galactopyranuronosyl units joined by (1->4)-linkages. It is a carbohydrate acid derivative and an amino tetrasaccharide.
IUPAC name: (2S,3R,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4R,5R,6S)-3-acetamido-4-acetyloxy-6-carboxy-5-hydroxyoxan-2-yl]oxy-4-acetyloxy-6-carboxyoxan-2-yl]oxy-4-acetyloxy-6-carboxyoxan-2-yl]oxy-4-acetyloxy-6-hydroxyoxane-2-carboxylic acid
SMILES: CC(=O)O[C@@H]1[C@@H](N=C(C)O)[C@@H](O)O[C@H](C(=O)O)[C@@H]1O[C@H]1O[C@H](C(=O)O)[C@H](O[C@H]2O[C@H](C(=O)O)[C@H](O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](OC(C)=O)[C@H]3N=C(C)O)[C@H](OC(C)=O)[C@H]2N=C(C)O)[C@H](OC(C)=O)[C@H]1N=C(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring1][=C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][=Branch1][Ring2][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring2][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring1][=C][N][=C][Branch1][C][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][S][N][=C][Branch1][C][C][O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Branch1][C][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C40H54N4O29/c1-9(45)41-17-23(64-14(6)50)27(30(34(56)57)67-37(17)62)69-39-19(43-11(3)47)25(66-16(8)52)29(32(72-39)36(60)61)71-40-20(44-12(4)48)24(65-15(7)51)28(31(73-40)35(58)59)70-38-18(42-10(2)46)22(63-13(5)49)21(53)26(68-38)33(54)55/h17-32,37-40,53,62H,1-8H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,37+,38-,39+,40+/m1/s1
Topological polar surface area: 476.0
XLogP: -5.7
The molecule is a p-menthane monoterpenoid that is p-menth-2-ene substituted by a hydroperoxy group at position 1 and an acetyloxy group at position 8 (the 1R,4S stereoisomer). Isolated from the leaves of Laurus nobilis, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a p-menthane monoterpenoid, an acetate ester and a peroxol.
IUPAC name: 2-[(1S,4R)-4-hydroperoxy-4-methylcyclohex-2-en-1-yl]propan-2-yl acetate
SMILES: CC(=O)OC(C)(C)[C@@H]1C=C[C@](C)(OO)CC1
SELFIES: [C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][=C][C@][Branch1][C][C][Branch1][Ring1][O][O][C][C][Ring1][=Branch2]
InChI: InChI=1S/C12H20O4/c1-9(13)15-11(2,3)10-5-7-12(4,16-14)8-6-10/h5,7,10,14H,6,8H2,1-4H3/t10-,12+/m1/s1
Topological polar surface area: 55.8
XLogP: 1.5
The molecule is an aryl sulfate obtained by sulfation of the phenolic hydroxy group of the anti-inflammatory drug, E3040. It is one of the major metabolites of E3040. It has a role as a xenobiotic metabolite. It is a member of benzothiazoles, a member of pyridines, an aryl sulfate and a secondary amino compound. It derives from an E3040. It is a conjugate acid of a 5,7-dimethyl-2-methylamino-4-(3-pyridylmethyl)-1,3-benzothiazol-6-yl sulfate(1-).
IUPAC name: [5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl] hydrogen sulfate
SMILES: CN=c1[nH]c2c(Cc3cccnc3)c(C)c(OS(=O)(=O)O)c(C)c2s1
SELFIES: [C][N][=C][NH1][C][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H17N3O4S2/c1-9-12(7-11-5-4-6-18-8-11)13-15(24-16(17-3)19-13)10(2)14(9)23-25(20,21)22/h4-6,8H,7H2,1-3H3,(H,17,19)(H,20,21,22)
Topological polar surface area: 138.0
XLogP: 3.3
The molecule is a carbamate ester obtained by the formal condensation of methylcarbamic acid with the hydroxy group of 1-(methylsulfanyl)acetaldoxime. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor, an acaricide, a nematicide, a xenobiotic, an environmental contaminant, an insecticide and an agrochemical. It is a carbamate ester and an aliphatic sulfide. It derives from a methylcarbamic acid and a 1-(methylsulfanyl)acetaldoxime.
IUPAC name: methyl (1E)-N-(methylcarbamoyloxy)ethanimidothioate
SMILES: CN=C(O)O/N=C(\C)SC
SELFIES: [C][N][=C][Branch1][C][O][O][/N][=C][Branch1][C][\C][S][C]
InChI: InChI=1S/C5H10N2O2S/c1-4(10-3)7-9-5(8)6-2/h1-3H3,(H,6,8)/b7-4+
Topological polar surface area: 76.0
XLogP: 0.6
The molecule is an oxime O-ether that is the histamine derivative of testosterone 3-(O-carboxymethyl)oxime. It derives from a testosterone and a histamine.
IUPAC name: 2-[(E)-[(8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxy-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(O)=NCCc5cnc[nH]5)CC[C@@]43C)[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@H1][C@@H1][Branch2][Ring2][Ring2][C][C][C][=C][/C][=Branch2][Ring1][C][=N][/O][C][C][Branch1][C][O][=N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1][C][C@@H1][Ring2][Ring1][N][C][C][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C26H38N4O3/c1-25-10-7-18(30-33-15-24(32)28-12-9-19-14-27-16-29-19)13-17(25)3-4-20-21-5-6-23(31)26(21,2)11-8-22(20)25/h13-14,16,20-23,31H,3-12,15H2,1-2H3,(H,27,29)(H,28,32)/b30-18+/t20-,21-,22-,23-,25-,26-/m0/s1
Topological polar surface area: 99.6
XLogP: 3.4
The molecule is a butan-4-olide that is dihydrofuran-2(3H)-one which is substituted by a vanillyl group at position 3 and by a 3,4-methylenedioxybenzyl group at position 4 (the R,R stereoisomer). It has a role as a plant metabolite. It is a member of phenols, a member of benzodioxoles, an aromatic ether, a lignan and a butan-4-olide.
IUPAC name: (3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
SMILES: COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][N][C][C@H1][C][=Branch1][C][=O][O][C][C@@H1][Ring1][=Branch1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C20H20O6/c1-23-18-8-13(2-4-16(18)21)7-15-14(10-24-20(15)22)6-12-3-5-17-19(9-12)26-11-25-17/h2-5,8-9,14-15,21H,6-7,10-11H2,1H3/t14-,15+/m0/s1
Topological polar surface area: 74.2
XLogP: 3.5
The molecule is an inorganic anion resulting from the addition of an electron to nitric oxide. It is a nitrogen oxide and a monovalent inorganic anion.
IUPAC name: nitroxyl anion
SMILES: [N-]=O
SELFIES: [N-1][=O]
InChI: InChI=1S/NO/c1-2/q-1
Topological polar surface area: 18.1
XLogP: 0.2
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, 3-deoxy-beta-D-xylo-hexopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
IUPAC name: N-[(2R,3R,4R,5S,6R)-2,5-dihydroxy-4-[(2R,3R,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Ring2][Ring2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C@H1][Ring1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C20H35NO14/c1-6-13(26)15(28)16(29)20(31-6)33-9-3-8(25)10(4-22)34-19(9)35-17-12(21-7(2)24)18(30)32-11(5-23)14(17)27/h6,8-20,22-23,25-30H,3-5H2,1-2H3,(H,21,24)/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16-,17+,18+,19-,20-/m0/s1
Topological polar surface area: 237.0
XLogP: -4.3
The molecule is a macrolide that is 4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one substituted by a hydroxy group at position 14 and a methyl group at position 5 (the 1R,5S,9E,11R,14S stereoisomer). It is isolated from the marine-derived fungus Aspergillus ostianus and exhibits cytotoxic activity against mouse lymphocytic leukemia cells (L1210). It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a macrolide, a secondary alcohol, a bridged compound and a cyclic ether.
IUPAC name: (1R,5S,9E,11R,14S)-14-hydroxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
SMILES: C[C@H]1CCC/C=C/[C@H]2CC[C@H](O)[C@@H](CC(=O)O1)O2
SELFIES: [C][C@H1][C][C][C][/C][=C][/C@H1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][S][O][Ring1][O]
InChI: InChI=1S/C14H22O4/c1-10-5-3-2-4-6-11-7-8-12(15)13(18-11)9-14(16)17-10/h4,6,10-13,15H,2-3,5,7-9H2,1H3/b6-4+/t10-,11-,12-,13+/m0/s1
Topological polar surface area: 55.8
XLogP: 1.7
The molecule is a guaiacyl lignin obtained by formal cyclocodensation between guaiacylglycerol and esculetin. It is found in Arabidopsis thaliana. It has a role as a plant metabolite. It is a guaiacyl lignin, a primary alcohol, a member of coumarins, a member of guaiacols and a pyranobenzodioxin. It derives from an esculetin and a guaiacylglycerol.
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydropyrano[2,3-g][1,4]benzodioxin-7-one
SMILES: COc1cc(C2Oc3cc4ccc(=O)oc4cc3OC2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1][C][=C][Ring1][O][O][C][Ring1][#C][C][O][=C][C][=C][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H16O7/c1-23-14-7-11(2-4-12(14)21)19-17(9-20)24-16-8-13-10(6-15(16)26-19)3-5-18(22)25-13/h2-8,17,19-21H,9H2,1H3
Topological polar surface area: 94.4
XLogP: 2.2
The molecule is a linear nonapeptide messenger belonging to the kinin group of proteins, with amino acid sequence RPPGFSPFR. Enzymatically produced from kallidin in the blood, it is a powerful vasodilator that causes smooth muscle contraction, and may mediate inflammation. It has a role as a human blood serum metabolite and a vasodilator agent. It is a tautomer of a bradykinin(2+).
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Branch2][=Branch1][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C50H73N15O11/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
Topological polar surface area: 419.0
XLogP: -4.8
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. It has a role as an antineoplastic agent, an animal metabolite and a marine metabolite. It is a member of catechols, a cyclodepsipeptide, a member of indoles and an organobromine compound.
IUPAC name: (3Z,7R,10S,13S,15E,17R,19S)-7-[(2-bromo-1H-indol-3-yl)methyl]-4-(3,4-dihydroxyphenyl)-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadeca-3,15-diene-2,6,9,12-tetrone
SMILES: C/C1=C\[C@H](C)C[C@H](C)OC(=O)/C=C(/c2ccc(O)c(O)c2)N=C(O)[C@@H](Cc2c(Br)[nH]c3ccccc23)N(C)C(=O)[C@H](C)N=C(O)[C@@H](C)C1
SELFIES: [C][/C][=C][\C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][#C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch2][Ring1][C][C][C][=C][Branch1][C][Br][NH1][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][C][C][Ring2][Ring2][#C]
InChI: InChI=1S/C36H43BrN4O7/c1-19-13-20(2)15-22(4)48-32(44)18-28(24-11-12-30(42)31(43)16-24)40-35(46)29(17-26-25-9-7-8-10-27(25)39-33(26)37)41(6)36(47)23(5)38-34(45)21(3)14-19/h7-13,16,18,20-23,29,39,42-43H,14-15,17H2,1-6H3,(H,38,45)(H,40,46)/b19-13+,28-18-/t20-,21-,22-,23-,29+/m0/s1
Topological polar surface area: 161.0
XLogP: 5.6
The molecule is a pteridine that is lumazine substituted with a 1,4-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). It derives from a lumazine and a ribitol.
IUPAC name: 8-[(2S,3R)-2,3-dihydroxyhexyl]-7-methylpteridine-2,4-dione
SMILES: CCC[C@@H](O)[C@@H](O)Cn1c(C)cnc2c(O)nc(=O)nc1-2
SELFIES: [C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][N][C][Branch1][C][C][=C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C13H18N4O4/c1-3-4-8(18)9(19)6-17-7(2)5-14-10-11(17)15-13(21)16-12(10)20/h5,8-9,18-19H,3-4,6H2,1-2H3,(H,16,20,21)/t8-,9+/m1/s1
Topological polar surface area: 115.0
XLogP: -0.5
The molecule is a cinnamate ester obtained by the formal condensation of the hydroxy of coniferol with the carboxy group of trans-4-coumaric acid. It is a cinnamate ester and a member of guaiacols. It derives from a trans-4-coumaric acid and a coniferol.
IUPAC name: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/COC(=O)/C=C/c2ccc(O)cc2)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][/C][=C][/C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Branch1][O]
InChI: InChI=1S/C19H18O5/c1-23-18-13-15(6-10-17(18)21)3-2-12-24-19(22)11-7-14-4-8-16(20)9-5-14/h2-11,13,20-21H,12H2,1H3/b3-2+,11-7+
Topological polar surface area: 76.0
XLogP: 3.6
The molecule is d-Ribitol in which the hydroxy group at position 5 is substituted by a 7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl moiety. It is a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, and leafy vegetables, but the richest natural source is yeast. The free form occurs only in the retina of the eye, in whey, and in urine; its principal forms in tissues and cells are as flavin mononucleotide and flavin-adenine dinucleotide. It has a role as a photosensitizing agent, a metabolite, a B vitamin, a food colouring, an Escherichia coli metabolite, a mouse metabolite and a cofactor. It is a conjugate acid of a riboflavin(1-).
IUPAC name: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
SMILES: Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C
SELFIES: [C][C][=C][C][N][=C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][=C][Ring1][Branch2][N][Branch1][S][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C]
InChI: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1
Topological polar surface area: 155.0
XLogP: -1.5
The molecule is a fluorobenzoate that is the conjugate base of 4-fluorobenzoic acid. It has a role as a bacterial xenobiotic metabolite. It derives from a benzoate. It is a conjugate base of a 4-fluorobenzoic acid.
IUPAC name: 4-fluorobenzoate
SMILES: O=C([O-])c1ccc(F)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/p-1
Topological polar surface area: 40.1
XLogP: 2.7
The molecule is a bisbenzylisoquinoline alkaloid that is 1',2',3',4'-tetradehydroberbaman which has been substituted by a methyl group at position 2, methoxy groups at positions 6, 6', 7, and 12, and an oxo group at the 15' position. Isolated from Stephania tetrandra. It has a role as a plant metabolite. It is a bisbenzylisoquinoline alkaloid, a macrocycle and an aromatic ether.
IUPAC name: 9,20,21,25-tetramethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-1(30),3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,28,31-tetradecaen-2-one
SMILES: COc1ccc2cc1Oc1ccc(cc1)C(=O)c1nccc3cc(OC)c(cc13)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][#Branch1][C][=C][Ring1][N][Ring1][Branch2][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][#Branch2][C][Branch1][Branch1][C][Ring2][Ring2][Branch1][N][Branch1][C][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C37H34N2O7/c1-39-15-13-24-19-32(43-4)36(44-5)37-33(24)27(39)16-21-6-11-28(41-2)30(17-21)45-25-9-7-22(8-10-25)35(40)34-26-20-31(46-37)29(42-3)18-23(26)12-14-38-34/h6-12,14,17-20,27H,13,15-16H2,1-5H3
Topological polar surface area: 88.6
XLogP: 6.8
The molecule is an organic sodium salt that is the anhydrous form of the disodium salt of ethylenediaminetetraacetic acid (EDTA). It has a role as a chelator. It contains an EDTA(2-).
IUPAC name: disodium;2-[2-[bis(carboxylatomethyl)azaniumyl]ethyl-(carboxylatomethyl)azaniumyl]acetate
SMILES: O=C([O-])CN(CCN(CC(=O)O)CC(=O)O)CC(=O)[O-].[Na+].[Na+]
SELFIES: [O][=C][Branch1][C][O-1][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O-1].[Na+1].[Na+1]
InChI: InChI=1S/C10H16N2O8.2Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;2*+1/p-2
Topological polar surface area: 169.0