introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a macrolide that is the major component of a mixture of four isomeric polyene macrolides isolated from Streptomyces filipinensis. It has a role as a bacterial metabolite and a fluorescent probe. It is a macrolide, a polyol and an olefinic compound.
IUPAC name: (3R,4S,6S,8S,10R,12R,14R,16S,17E,19E,21E,23E,25E,27S,28R)-4,6,8,10,12,14,16,27-octahydroxy-3-[(1R)-1-hydroxyhexyl]-17,28-dimethyl-1-oxacyclooctacosa-17,19,21,23,25-pentaen-2-one
SMILES: CCCCC[C@@H](O)[C@H]1C(=O)O[C@H](C)[C@@H](O)/C=C/C=C/C=C/C=C/C=C(\C)[C@@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)C[C@@H]1O
SELFIES: [C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C][C@@H1][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C35H58O11/c1-4-5-11-16-31(42)34-33(44)22-29(40)20-27(38)18-25(36)17-26(37)19-28(39)21-32(43)23(2)14-12-9-7-6-8-10-13-15-30(41)24(3)46-35(34)45/h6-10,12-15,24-34,36-44H,4-5,11,16-22H2,1-3H3/b7-6+,10-8+,12-9+,15-13+,23-14+/t24-,25+,26-,27+,28-,29+,30+,31-,32+,33+,34-/m1/s1
Topological polar surface area: 208.0
XLogP: 3.2
The molecule is a glycosyl glycoside consisting of beta-D-galactopyranose and D-galactopyranose residues joined by a (1->1) glycosidic bond. It is a glycosyl glycoside and a partially-defined glycan. It derives from a beta-D-galactose and a D-galactopyranose.
IUPAC name: (2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5+,6+,7+,8+,9-,10-,11+,12?/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is an N-glycosyl compound that is a metabolite produced by the bacterium Mycoplasma genitalium. It has a role as a Mycoplasma genitalium metabolite. It is a N-glycosyl compound, an aminopyrimidine, a pyrimidone and a ring assembly.
IUPAC name: [(2R,3S,5R)-5-[4-[5,6-diamino-3-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2-oxo-4,5-dihydropyrimidin-4-yl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: N=C1N=C(O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C(c2ccn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c(=O)n2)C1N
SELFIES: [N][=C][N][=C][Branch1][C][O][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][Branch2][Ring2][=Branch1][C][C][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][Ring1][N][C][=Branch1][C][=O][N][=Ring2][Ring1][Ring1][C][Ring2][Ring2][=Branch1][N]
InChI: InChI=1S/C18H28N6O14P2/c19-14-15(24(18(28)22-16(14)20)13-4-9(26)11(38-13)6-36-40(32,33)34)7-1-2-23(17(27)21-7)12-3-8(25)10(37-12)5-35-39(29,30)31/h1-2,8-15,25-26H,3-6,19H2,(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t8-,9-,10+,11+,12+,13+,14?,15?/m0/s1
Topological polar surface area: 310.0
XLogP: -9.1
The molecule is a pyridine nucleoside consisting of nicotinic acid with a beta-D-ribofuranosyl moiety at the 1-position. It has a role as a mouse metabolite. It derives from a nicotinic acid. It is a conjugate acid of a D-ribosylnicotinate.
IUPAC name: 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid
SMILES: O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][N+1][Branch1][S][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][Ring1][#C]
InChI: InChI=1S/C11H13NO6/c13-5-7-8(14)9(15)10(18-7)12-3-1-2-6(4-12)11(16)17/h1-4,7-10,13-15H,5H2/p+1/t7-,8-,9-,10-/m1/s1
Topological polar surface area: 111.0
XLogP: -1.1
The molecule is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
IUPAC name: 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
SMILES: CC(C)n1cnc2c(NCc3ccccc3)[nH]c(=NCCCO)nc21
SELFIES: [C][C][Branch1][C][C][N][C][=N][C][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][=Branch1][=Branch1][=N][C][C][C][O][N][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H24N6O/c1-13(2)24-12-21-15-16(20-11-14-7-4-3-5-8-14)22-18(23-17(15)24)19-9-6-10-25/h3-5,7-8,12-13,25H,6,9-11H2,1-2H3,(H2,19,20,22,23)
Topological polar surface area: 87.9
XLogP: 3.1
The molecule is a cobalt salt in which the cobalt metal is in the +2 oxidation state and the counter-anion is nitrate. It is an inorganic nitrate salt and a cobalt salt. It contains a cobalt(2+).
IUPAC name: cobalt(2+);dinitrate
SMILES: O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Co+2]
SELFIES: [O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Co+2]
InChI: InChI=1S/Co.2NO3/c;2*2-1(3)4/q+2;2*-1
Topological polar surface area: 126.0
The molecule is a dipeptide composed of L-phenylalanine and L-arginine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-arginine. It is a conjugate base of a Phe-Arg(1+).
IUPAC name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILES: N=C(N)NCCC[C@H](N=C(O)[C@@H](N)Cc1ccccc1)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H23N5O3/c16-11(9-10-5-2-1-3-6-10)13(21)20-12(14(22)23)7-4-8-19-15(17)18/h1-3,5-6,11-12H,4,7-9,16H2,(H,20,21)(H,22,23)(H4,17,18,19)/t11-,12-/m0/s1
Topological polar surface area: 157.0
XLogP: -3.7
The molecule is a non-proteinogenic L-alpha-amino acid that is L-phenylalanine in which one of the meta-hydrogens of the phenyl group has been replaced by a chlorine. It is a chloroamino acid, a L-phenylalanine derivative, a non-proteinogenic L-alpha-amino acid and a member of monochlorobenzenes.
IUPAC name: (2S)-2-amino-3-(3-chlorophenyl)propanoic acid
SMILES: N[C@@H](Cc1cccc(Cl)c1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 63.3
XLogP: -0.5
The molecule is the conjugate acid of oxidized Cypridina luciferin arising from selective protonation of the guanidino group; major species at pH 7.3. It is a conjugate acid of an oxidized Cypridina luciferin.
IUPAC name: diaminomethylidene-[3-[6-(1H-indol-3-yl)-3-[[(2S)-2-methylbutanoyl]amino]pyrazin-2-yl]propyl]azanium
SMILES: CC[C@H](C)C(O)=Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCNC(N)=[NH2+]
SELFIES: [C][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C][=N][C][=C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][=C][Ring1][#C][C][C][C][N][C][Branch1][C][N][=NH2+1]
InChI: InChI=1S/C21H27N7O/c1-3-13(2)20(29)28-19-17(9-6-10-24-21(22)23)27-18(12-26-19)15-11-25-16-8-5-4-7-14(15)16/h4-5,7-8,11-13,25H,3,6,9-10H2,1-2H3,(H4,22,23,24)(H,26,28,29)/p+1/t13-/m0/s1
Topological polar surface area: 137.0
XLogP: 1.6
The molecule is an abietane diterpenoid with formula C20H26O2, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an abietane diterpenoid, a carbotricyclic compound, an alpha,beta-unsaturated monocarboxylic acid and a tricyclic diterpenoid.
IUPAC name: (4aS,10aS)-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILES: CC1=C(C(=O)O)CC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C@@H1][Ring2][Ring1][Branch1][Ring1][=C]
InChI: InChI=1S/C20H26O2/c1-12(2)14-5-8-18-15(11-14)6-7-17-13(3)16(19(21)22)9-10-20(17,18)4/h5,8,11-12,17H,6-7,9-10H2,1-4H3,(H,21,22)/t17-,20-/m0/s1
Topological polar surface area: 37.3
XLogP: 4.9
The molecule is this compound belongs to the class of organic compounds known as quinic acids and derivatives. These are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. It is a quinic acid, a cinnamate ester, a member of styrenes, a member of catechols, a member of cyclohexanols, a tertiary alcohol and a polyol.
IUPAC name: (1R,3R,4S,5R)-3-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,5-trihydroxycyclohexane-1-carboxylic acid
SMILES: O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][P][/C][=C][\C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C@@H1][C][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2-/t11-,12-,14+,16-/m1/s1
Topological polar surface area: 165.0
XLogP: -0.4
The molecule is a tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii. It has a role as an apoptosis inducer and a plant metabolite. It is a tetramethoxyflavone and a dihydroxyflavone. It derives from a quercetagetin.
IUPAC name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxychromen-4-one
SMILES: COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring1][S][O][C][C][=C][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Topological polar surface area: 104.0
XLogP: 3.1
The molecule is an imine that is 4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'magenta II'. It has a role as a histological dye and a fluorochrome. It is an imine and a substituted aniline. It is a conjugate base of a magenta II(1+).
IUPAC name: 4-[(E)-(4-aminophenyl)-(4-imino-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]-2-methylaniline
SMILES: CC1=C/C(=C(\c2ccc(N)cc2)c2ccc(N)c(C)c2)C=CC1=N
SELFIES: [C][C][=C][/C][=Branch2][Ring1][=N][=C][Branch1][N][\C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][=Branch1][=N]
InChI: InChI=1S/C21H21N3/c1-13-11-16(5-9-19(13)23)21(15-3-7-18(22)8-4-15)17-6-10-20(24)14(2)12-17/h3-12,23H,22,24H2,1-2H3/b21-16+,23-19?
Topological polar surface area: 75.9
XLogP: 4.0
The molecule is a dicarboxylic acid dianion arising from deprotonation of both carboxy groups of 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid; major species at pH 7.3. It is a conjugate base of a 2-hydroxy-3-(3-oxoprop-1-enyl)but-2-enedioic acid.
IUPAC name: (E,2Z)-2-[carboxy(oxido)methylidene]-5-oxopent-3-enoate
SMILES: O=C/C=C/C(C(=O)[O-])=C(/[O-])C(=O)O
SELFIES: [O][=C][/C][=C][/C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][/O-1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H6O6/c8-3-1-2-4(6(10)11)5(9)7(12)13/h1-3,9H,(H,10,11)(H,12,13)/p-2/b2-1+,5-4-
Topological polar surface area: 118.0
XLogP: 0.6
The molecule is a diacylglycerol 38:2 in which the acyl groups specified at positions 1 and 2 are (9Z,12Z)-octadecadienoyl and icosanoyl respectively. It is a diacylglycerol 38:2 and a 1,2-diacyl-sn-glycerol. It derives from an icosanoic acid and a linoleic acid.
IUPAC name: [(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] icosanoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C41H76O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,39,42H,3-11,13,15-17,19-20,22-38H2,1-2H3/b14-12-,21-18-/t39-/m0/s1
Topological polar surface area: 72.8
XLogP: 15.7
The molecule is a member of the class of chromanes that is 3,4-dihydro-2H-chromene substituted by a carboxy group at position 6, a hydroxy group at position 3, a methyl and a 4-methylpent-3-en-1-yl group at position 2 and a prenyl group at position 8 (the 2S,3S stereoisomer). Isolated from in Myrsine seguinii, it exhibits anti-inflammatory activity. It has a role as a metabolite, an anti-inflammatory agent and an EC 4.4.1.11 (methionine gamma-lyase) inhibitor. It is a member of chromanes, a monocarboxylic acid and a secondary alcohol.
IUPAC name: (2S,3S)-3-hydroxy-2-methyl-8-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromene-6-carboxylic acid
SMILES: CC(C)=CCC[C@]1(C)Oc2c(CC=C(C)C)cc(C(=O)O)cc2C[C@@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][O][C][=C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C][C][C@@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C22H30O4/c1-14(2)7-6-10-22(5)19(23)13-17-12-18(21(24)25)11-16(20(17)26-22)9-8-15(3)4/h7-8,11-12,19,23H,6,9-10,13H2,1-5H3,(H,24,25)/t19-,22-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.3
The molecule is a beta-D-galactosyl-(1<->1')-N-acylsphinganine in which the acyl group specified is hexadecanoyl. It has a role as a mouse metabolite. It derives from a hexadecanoic acid.
IUPAC name: N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][=Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40+/m0/s1
Topological polar surface area: 149.0
XLogP: 11.8
The molecule is a dicarboxylic acid monoanion. It is a conjugate base of a terephthalic acid. It is a conjugate acid of a terephthalate(2-).
IUPAC name: 4-carboxybenzoate
SMILES: O=C([O-])c1ccc(C(=O)O)cc1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
InChI: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-1
Topological polar surface area: 77.4
XLogP: 2.6
The molecule is a hydroxyisoflavone that is orobol in which the hydroxy group at position 3' has been replaced by a methoxy group. It has been isolated from Crotalaria lachnophora. It has a role as a plant metabolite. It is a methoxyisoflavone and a hydroxyisoflavone. It derives from an orobol.
IUPAC name: 5,7-dihydroxy-3-(4-hydroxy-3-methoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2coc3cc(O)cc(O)c3c2=O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H12O6/c1-21-13-4-8(2-3-11(13)18)10-7-22-14-6-9(17)5-12(19)15(14)16(10)20/h2-7,17-19H,1H3
Topological polar surface area: 96.2
XLogP: 2.6
The molecule is an N-acyl-L-alanine resulting from the formal condensation of carboxy group of isovaleric acid with the amino group of L-alanine. It has a role as a human blood serum metabolite. It derives from an isovaleric acid.
IUPAC name: (2S)-2-(3-methylbutanoylamino)propanoic acid
SMILES: CC(C)CC(O)=N[C@@H](C)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H15NO3/c1-5(2)4-7(10)9-6(3)8(11)12/h5-6H,4H2,1-3H3,(H,9,10)(H,11,12)/t6-/m0/s1
Topological polar surface area: 66.4
XLogP: 0.8
The molecule is a flavonolignan isolated from Silybum marianum and has been shown to exhibit inhibitory activities against lipoxygenase and prostaglandin synthetase. It has a role as a radical scavenger, a lipoxygenase inhibitor, a prostaglandin antagonist and a metabolite. It is a flavonolignan, a member of 1-benzofurans, a polyphenol, an aromatic ether and a secondary alpha-hydroxy ketone.
IUPAC name: (2R,3R)-3,5,7-trihydroxy-2-[(2R,3S)-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one
SMILES: COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][S][C@@H1][O][C][=C][Branch1][C][O][C][=C][Branch2][Ring1][=Branch2][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Ring1][=N][O][C][=C][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][Branch2][C][O][=C][C][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
Topological polar surface area: 166.0
XLogP: 2.1
The molecule is a xylose phosphate that is 3-O-(6-O-phosphono-alpha-D-mannopyranosyl)-alpha-D-mannopyranose in which the dihydrogen phosphate group is condensed with the anomeric hydroxy group of alpha-D-xylose. It is a conjugate acid of a 3-O-(6-O-alpha-D-xylosylphospho-alpha-D-mannopyranosyl)-alpha-D-mannopyranose(1-).
IUPAC name: [(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-[(2S,3S,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl hydrogen phosphate
SMILES: O=P(O)(OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O)O[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][O][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C17H31O18P/c18-1-5-9(22)14(13(26)15(27)32-5)34-17-12(25)10(23)8(21)6(33-17)3-31-36(28,29)35-16-11(24)7(20)4(19)2-30-16/h4-27H,1-3H2,(H,28,29)/t4-,5-,6-,7+,8-,9-,10+,11-,12+,13+,14+,15+,16-,17-/m1/s1
Topological polar surface area: 295.0
XLogP: -7.4
The molecule is an O-acylcarnitine compound having hexanoyl as the acyl substituent. It has a role as a human metabolite. It is an O-acylcarnitine and a hexanoate ester.
IUPAC name: 3-hexanoyloxy-4-(trimethylazaniumyl)butanoate
SMILES: CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
SELFIES: [C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C13H25NO4/c1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2,3)4/h11H,5-10H2,1-4H3
Topological polar surface area: 66.4
XLogP: 2.3
The molecule is an icosatrienoic acid in which the three double bonds have Z configuration and are located at positions 5, 11 and 14. It has a role as a plant metabolite and an anti-inflammatory agent. It is a conjugate acid of a (5Z,11Z,14Z)-icosatrienoate.
IUPAC name: (5Z,11Z,14Z)-icosa-5,11,14-trienoic acid
SMILES: CCCCC/C=C\C/C=C\CCCC/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,15-16H,2-5,8,11-14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,16-15-
Topological polar surface area: 37.3
XLogP: 6.7
The molecule is the alpha-amino-acid anion that is the conjugate base of homomethionine obtained by deprotonation of the carboxy group. It is an alpha-amino-acid anion and a sulfur-containing amino-acid anion. It is a conjugate base of a homomethionine.
IUPAC name: 2-amino-5-methylsulfanylpentanoate
SMILES: CSCCCC(N)C(=O)[O-]
SELFIES: [C][S][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO2S/c1-10-4-2-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/p-1
Topological polar surface area: 91.4
XLogP: -1.4
The molecule is a semisynthetic first-generation cephalosporin antibiotic having methyl and beta-(2R)-2-amino-2-phenylacetamido groups at the 3- and 7- of the cephem skeleton, respectively. It is effective against both Gram-negative and Gram-positive organisms, and is used for treatment of infections of the skin, respiratory tract and urinary tract. It has a role as an antibacterial drug. It is a cephalosporin, a semisynthetic derivative and a beta-lactam antibiotic allergen. It is a conjugate acid of a cephalexin(1-).
IUPAC name: (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][S][S][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C16H17N3O4S/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23)/t10-,11-,15-/m1/s1
Topological polar surface area: 138.0
XLogP: 0.6
The molecule is a member of the class of triazoles, deferasirox is 1,2,4-triazole substituted by a 4-carboxyphenyl group at position 1 and by 2-hydroxyphenyl groups at positions 3 and 5. An orally active iron chelator, it is used to manage chronic iron overload in patients receiving long-term blood transfusions. It has a role as an iron chelator. It is a member of triazoles, a monocarboxylic acid, a member of benzoic acids and a member of phenols. It derives from a 2,2'-(1-phenyl-1H-1,2,4-triazole-3,5-diyl)diphenol.
IUPAC name: 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
SMILES: O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
Topological polar surface area: 109.0
XLogP: 3.8
The molecule is a pyridinemonocarboxylate resulting from the deprotonation of the carboxy group of 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid. The major species at pH 7.3. It is a conjugate base of a 5-formyl-3-hydroxy-2-methylpyridine-4-carboxylic acid.
IUPAC name: 4-carboxy-5-formyl-2-methylpyridin-3-olate
SMILES: Cc1ncc(C=O)c(C(=O)O)c1[O-]
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][O-1]
InChI: InChI=1S/C8H7NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2-3,11H,1H3,(H,12,13)/p-1
Topological polar surface area: 90.3
XLogP: 1.1