introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the class of indazoles that is linifanib in which the 2-fluoro-5-methylphenyl group has been replaced by a 2-methylphenyl group. A cell-permeable 3-aminoindazolylurea compound, it acts as a potent and ATP-competitive inhibitor of VEGFR2/KDR (IC50 = 3 nM) as well as Flt3 and cKit (IC50 = 4 to 20 nM). Shown to block VEGF-induced VEGFR2 phosphorylation in 3T3-murine fibroblasts in vitro. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of indazoles, a ring assembly, an aromatic amine and a member of phenylureas.
IUPAC name: 1-[4-(3-amino-1H-indazol-4-yl)phenyl]-3-(2-methylphenyl)urea
SMILES: Cc1ccccc1N=C(O)Nc1ccc(-c2cccc3[nH]nc(N)c23)cc1
SELFIES: [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][O][N][C][=C][C][=C][Branch1][P][C][=C][C][=C][C][NH1][N][=C][Branch1][C][N][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring1][S]
InChI: InChI=1S/C21H19N5O/c1-13-5-2-3-7-17(13)24-21(27)23-15-11-9-14(10-12-15)16-6-4-8-18-19(16)20(22)26-25-18/h2-12H,1H3,(H3,22,25,26)(H2,23,24,27)
Topological polar surface area: 95.8
XLogP: 3.8
The molecule is a hydroperoxy fatty acid that is (10E,12Z,14E)-octadecatrienoic acid carrying two hydroperoxy substituents at positions 9 and 16 (the 9S,16S-diastereomer). It is a hydroperoxy fatty acid, a lipid hydroperoxide, a long-chain fatty acid, an octadecanoid and a trienoic fatty acid. It is a conjugate acid of a (9S,10E,12Z,14E,16S)-9,16-bis(hydroperoxy)octadecatrienoate.
IUPAC name: (9S,10E,12Z,14E,16S)-9,16-dihydroperoxyoctadeca-10,12,14-trienoic acid
SMILES: CC[C@@H](/C=C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO)OO
SELFIES: [C][C][C@@H1][Branch2][Ring1][Branch2][/C][=C][/C][=C][\C][=C][\C@H1][Branch1][=N][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][O][O][O][O]
InChI: InChI=1S/C18H30O6/c1-2-16(23-21)12-8-6-7-10-14-17(24-22)13-9-4-3-5-11-15-18(19)20/h6-8,10,12,14,16-17,21-22H,2-5,9,11,13,15H2,1H3,(H,19,20)/b7-6-,12-8+,14-10+/t16-,17-/m0/s1
Topological polar surface area: 96.2
XLogP: 3.7
The molecule is a saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom. It is a saturated organic heteromonocyclic parent and a member of oxetanes.
IUPAC name: oxetane
SMILES: C1COC1
SELFIES: [C][C][O][C][Ring1][Ring2]
InChI: InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2
Topological polar surface area: 9.2
XLogP: -0.1
The molecule is a glucosiduronic acid that is beta-D-glucuronic acid in which the anomeric hydroxyl hydrogen is replaced by a p-tolyl group. It has a role as a rat metabolite and a mouse metabolite. It is a conjugate acid of a p-tolyl beta-D-glucuronide(1-).
IUPAC name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-methylphenoxy)oxane-2-carboxylic acid
SMILES: Cc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [C][C][=C][C][=C][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
Topological polar surface area: 116.0
XLogP: 0.4
The molecule is a dihydroxy monocarboxylic acid. It derives from a valeric acid. It is a conjugate acid of a (2R,3R)-2,3-dihydroxy-3-methylpentanoate.
IUPAC name: (2R,3R)-2,3-dihydroxy-3-methylpentanoic acid
SMILES: CC[C@@](C)(O)[C@@H](O)C(=O)O
SELFIES: [C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)/t4-,6+/m0/s1
Topological polar surface area: 77.8
XLogP: -0.4
The molecule is an organophosphate oxoanion obtained by deprotonation of the phospohate OH groups of D-tagatopyranose 1-phosphate; major microspecies at pH 7.3. It is a conjugate base of a D-tagatopyranose 1-phosphate.
IUPAC name: [(3S,4S,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl phosphate
SMILES: O=P([O-])([O-])OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/p-2/t3-,4+,5+,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -4.6
The molecule is a diterpene glycoside that is labd-14-en-11-one substituted by beta-acetoxy groups at positions 6 and 7, an epoxy group between positions 8 and 13 and a beta-D-glucopyranosyloxy group at position 1 (the 1alpha stereoisomer). Isolated from the whole plant of Coleus forskohlii, it shows relaxative effects on isolated guinea pig tracheal spirals in vitro. It has a role as a metabolite and a muscle relaxant. It is a beta-D-glucoside, an acetate ester, a cyclic ether, a cyclic ketone, a diterpene glycoside and a labdane diterpenoid.
IUPAC name: [(3R,4aS,5S,6S,6aS,10S,10aS,10bR)-5-acetyloxy-3-ethenyl-3,4a,7,7,10a-pentamethyl-1-oxo-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-6-yl] acetate
SMILES: C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@]12C
SELFIES: [C][=C][C@@][Branch1][C][C][C][C][=Branch1][C][=O][C@H1][C@][Branch1][C][C][Branch1][Ring2][O][Ring1][=Branch2][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch1][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@@][Ring2][Ring1][Ring2][Ring2][Ring2][C][C]
InChI: InChI=1S/C30H46O12/c1-9-28(6)12-16(34)23-29(7)18(41-26-21(37)20(36)19(35)17(13-31)40-26)10-11-27(4,5)24(29)22(38-14(2)32)25(39-15(3)33)30(23,8)42-28/h9,17-26,31,35-37H,1,10-13H2,2-8H3/t17-,18+,19-,20+,21-,22+,23-,24+,25+,26+,28+,29-,30+/m1/s1
Topological polar surface area: 178.0
XLogP: 0.7
The molecule is a diterpenoid obtained by formal oxidation of the CH2OH group of (E,E,E)-geranylgeraniol to the corresponding carboxylic acid. It is a diterpenoid, a methyl-branched fatty acid, a trienoic fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from an (E,E,E)-geranylgeraniol. It is a conjugate acid of a (2E,6E,10E)-geranylgeranate.
IUPAC name: (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O2/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(5)15-20(21)22/h9,11,13,15H,6-8,10,12,14H2,1-5H3,(H,21,22)/b17-11+,18-13+,19-15+
Topological polar surface area: 37.3
XLogP: 6.8
The molecule is a butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an organochlorine compound.
IUPAC name: 3-(chloromethyl)-5,5-dimethyloxolan-2-one
SMILES: CC1(C)CC(CCl)C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][O][Ring1][=Branch2]
InChI: InChI=1S/C7H11ClO2/c1-7(2)3-5(4-8)6(9)10-7/h5H,3-4H2,1-2H3
Topological polar surface area: 26.3
XLogP: 1.4
The molecule is a FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 7-hydroxystearic acid. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a FAHFA and a long-chain fatty acid. It derives from a hexadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 7-PAHSA(1-).
IUPAC name: 7-hexadecanoyloxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C34H66O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27-31-34(37)38-32(29-25-23-26-30-33(35)36)28-24-21-19-17-12-10-8-6-4-2/h32H,3-31H2,1-2H3,(H,35,36)
Topological polar surface area: 63.6
XLogP: 14.2
The molecule is a polyunsaturated fatty aldehyde that is hexadecadienal in which the two double bonds are located at positions 10 and 12 (the 10Z,12E-geoisomer).
IUPAC name: (10Z,12E)-hexadeca-10,12-dienal
SMILES: CCC/C=C/C=C\CCCCCCCCC=O
SELFIES: [C][C][C][/C][=C][/C][=C][\C][C][C][C][C][C][C][C][C][=O]
InChI: InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,16H,2-3,8-15H2,1H3/b5-4+,7-6-
Topological polar surface area: 17.1
XLogP: 5.7
The molecule is an organic cation obtained that is the conjugate base of 2'-hydroxyrifampicin. is the major structure at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial xenobiotic metabolite. It is a conjugate base of a 2'-hydroxyrifampicin.
IUPAC name: (7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-15,17,27,29-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(Z)-[(4-methylpiperazin-1-yl)-oxidoazaniumylidene]methyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-2-olate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c([O-])c4c(O)c(c(/C=[N+](\[O-])N5CCN(C)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Branch2][Ring2][Branch1][C][Branch1][P][/C][=N+1][Branch1][C][\O-1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Branch1][C][O][C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][N][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch2][C]
InChI: InChI=1S/C43H58N4O13/c1-21-12-11-13-22(2)42(55)44-33-28(20-47(56)46-17-15-45(9)16-18-46)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,60-40)58-19-14-29(57-10)23(3)39(59-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,44,55)/p-1/b12-11+,19-14+,22-13-,47-20-/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Topological polar surface area: 239.0
XLogP: 5.0
The molecule is zwitterionic form of glutathione amide having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is a tautomer of a glutathione amide.
IUPAC name: (2S)-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-2-azaniumyl-5-oxopentanoate
SMILES: N=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][N][=C][Branch1][C][O][C@H1][Branch1][Ring1][C][S][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1
Topological polar surface area: 170.0
XLogP: -4.5
The molecule is a tripeptide composed of L-valine, L-asparagine, and L-proline joined by peptide linkages. It has a role as a metabolite. It derives from a L-valine, a L-asparagine and a L-proline.
IUPAC name: (2S)-1-[(2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H24N4O5/c1-7(2)11(16)12(20)17-8(6-10(15)19)13(21)18-5-3-4-9(18)14(22)23/h7-9,11H,3-6,16H2,1-2H3,(H2,15,19)(H,17,20)(H,22,23)/t8-,9-,11-/m0/s1
Topological polar surface area: 156.0
XLogP: -4.8
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-heptadecanoyl-2-oleoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-3-heptadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C38H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)46-36(35-45-47(41,42)43)34-44-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17,19,36H,3-16,18,20-35H2,1-2H3,(H2,41,42,43)/p-2/b19-17-/t36-/m1/s1
Topological polar surface area: 125.0
XLogP: 13.5
The molecule is the enal that is (E)-hex-2-enal substituted with an oxo group at C-4. It is an enal and an enone.
IUPAC name: (E)-4-oxohex-2-enal
SMILES: CCC(=O)/C=C/C=O
SELFIES: [C][C][C][=Branch1][C][=O][/C][=C][/C][=O]
InChI: InChI=1S/C6H8O2/c1-2-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+
Topological polar surface area: 34.1
XLogP: 0.1
The molecule is a disaccharide that is D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding beta-L-fucopyranoside. It is a beta-L-fucoside and a glycosylgalactose. It derives from a D-galactopyranose.
IUPAC name: (2S,3S,4R,5S,6R)-2-methyl-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)6(15)9(18)12(20-3)22-10-4(2-13)21-11(19)8(17)7(10)16/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8+,9-,10-,11?,12+/m0/s1
Topological polar surface area: 169.0
XLogP: -4.2
The molecule is the hydroxy monocarboxylic acid anion that is the conjugate base of 3-(6-hydroxyindol-3-yl)lactic acid. It derives from a lactate. It is a conjugate base of a 3-(6-hydroxyindol-3-yl)lactic acid.
IUPAC name: 2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoate
SMILES: O=C(O)C(O)Cc1c[nH]c2cc([O-])ccc12
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][NH1][C][=C][C][Branch1][C][O-1][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)/p-1
Topological polar surface area: 96.4
XLogP: 1.9
The molecule is an organophosphate oxoanion that is the major structure at pH 7.3 of 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid. It is a conjugate base of a 5-amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxylic acid.
IUPAC name: [(2R,3S,4R,5R)-5-(5-amino-4-carboxyimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][N][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C9H14N3O9P/c10-7-4(9(15)16)11-2-12(7)8-6(14)5(13)3(21-8)1-20-22(17,18)19/h2-3,5-6,8,13-14H,1,10H2,(H,15,16)(H2,17,18,19)/p-2/t3-,5-,6-,8-/m1/s1
Topological polar surface area: 203.0
XLogP: -3.3
The molecule is a glycoside that consists of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2) and (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a glycoside, a methyl ester and a trisaccharide derivative. It derives from an alpha-D-Rhap4NFo-(1->2)-alpha-D-Rhap4NFo-(1->3)-alpha-D-Rhap4NFo.
IUPAC name: methyl 6-[(2S,3S,4S,5R,6R)-5-formamido-4-[(2R,3S,4S,5S,6R)-5-formamido-3-[(2R,3S,4S,5S,6R)-5-formamido-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxyhexanoate
SMILES: COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](N=CO)[C@H](O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](C)[C@@H](N=CO)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch2][Ring2][#Branch2][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][Ring2][N][=C][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C28H47N3O15/c1-13-17(29-10-32)20(36)22(38)27(43-13)46-25-21(37)18(30-11-33)14(2)44-28(25)45-24-19(31-12-34)15(3)42-26(23(24)39)41-9-7-5-6-8-16(35)40-4/h10-15,17-28,36-39H,5-9H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)/t13-,14-,15-,17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27-,28-/m1/s1
Topological polar surface area: 250.0
XLogP: -2.8
The molecule is a carbotricyclic compound that is tricyclo[6.2.2.0(2,7)]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2R)-butan-2-yl group at position 12 (the 1S,2S,4R,6R,7S,8R,10Z,11S,12R stereoisomer). A phytotoxin produced by Pleospora betae, the causal fungus of leaf spot disease on sugar beet. It has a role as a fungal metabolite and a phytotoxin. It is a 3-oxo aldehyde, a bridged compound, a carbotricyclic compound and a tertiary alcohol.
IUPAC name: (1S,2S,4R,6R,7S,8R,10Z,11S,12R)-12-[(2R)-butan-2-yl]-1,4,11-trihydroxy-10-(hydroxymethylidene)-4,6,8,11-tetramethyltricyclo[6.2.2.02,7]dodecan-9-one
SMILES: CC[C@@H](C)[C@@H]1[C@]2(C)C(=O)/C(=C\O)[C@@](O)([C@H]3C[C@](C)(O)C[C@@H](C)[C@@H]32)[C@@]1(C)O
SELFIES: [C][C][C@@H1][Branch1][C][C][C@@H1][C@][Branch1][C][C][C][=Branch1][C][=O][/C][=Branch1][Ring1][=C][\O][C@@][Branch1][C][O][Branch2][Ring1][Branch1][C@H1][C][C@][Branch1][C][C][Branch1][C][O][C][C@@H1][Branch1][C][C][C@@H1][Ring1][=Branch2][Ring2][Ring1][C][C@@][Ring2][Ring1][Ring2][Branch1][C][C][O]
InChI: InChI=1S/C21H34O5/c1-7-11(2)16-19(5)15-12(3)8-18(4,24)9-13(15)21(26,20(16,6)25)14(10-22)17(19)23/h10-13,15-16,22,24-26H,7-9H2,1-6H3/b14-10+/t11-,12-,13+,15+,16-,18-,19-,20+,21+/m1/s1
Topological polar surface area: 98.0
XLogP: 2.4
The molecule is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3. It is a conjugate base of an UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose.
IUPAC name: [(2R,3R,4S,6S)-3-acetamido-4-hydroxy-6-methyl-5-oxooxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@@H](C)C(=O)[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H25N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10,12-16,24-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10+,12+,13-,14+,15+,16+/m0/s1
Topological polar surface area: 283.0
XLogP: -5.9
The molecule is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a medium-chain fatty acid, a monounsaturated fatty acid, a straight-chain fatty acid and an olefinic fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.
IUPAC name: (E)-oct-2-enoic acid
SMILES: CCCCC/C=C/C(=O)O
SELFIES: [C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14O2/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3,(H,9,10)/b7-6+
Topological polar surface area: 37.3
XLogP: 2.7
The molecule is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 21-HDoHE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxydocosahexaenoate, an (omega-1)-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 21-HDoHE.
IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-21-hydroxydocosa-4,7,10,13,16,19-hexaenoate
SMILES: CC(O)/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22(24)25/h2,4-5,7-8,10-11,13-14,16-17,19,21,23H,3,6,9,12,15,18,20H2,1H3,(H,24,25)/p-1/b4-2-,7-5-,10-8-,13-11-,16-14-,19-17-
Topological polar surface area: 60.4
XLogP: 5.6
The molecule is an indolyl carbohydrate that is the beta-D-glucuronide 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 organochlorine compound, an organobromine compound, an indolyl carbohydrate, a beta-D-glucosiduronic acid and a monosaccharide derivative. It derives from an indoxyl.
IUPAC name: (2S,3S,4S,5R,6S)-6-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=C][Branch1][C][O][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C][=C][NH1][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][O][Ring1][Branch2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C14H13BrClNO7/c15-4-1-2-5-7(8(4)16)6(3-17-5)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)/t9-,10-,11+,12-,14+/m0/s1
Topological polar surface area: 132.0
XLogP: 1.5
The molecule is a dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has a role as an angiogenesis inhibitor, an antineoplastic agent and an immunomodulator. It is a member of isoindoles, a dicarboximide, a member of piperidones and an aromatic amine.
IUPAC name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
SMILES: Nc1cccc2c1CN(C1CCC(O)=NC1=O)C2=O
SELFIES: [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][Ring1][=N][=O]
InChI: InChI=1S/C13H13N3O3/c14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18/h1-3,10H,4-6,14H2,(H,15,17,18)
Topological polar surface area: 92.5
XLogP: -0.5
The molecule is a non-proteinogenic L-alpha-amino acid that is L-alanine in which one of the methyl hydrogens is replaced by a methylamino group. A non-proteinogenic amino acid produced by cyanobacteria, it is a neurotoxin that has been postulated as a possible cause of neurodegenerative disorders of aging such as Alzheimer's disease, amyotrophic lateral sclerosis, and the amyotrophic lateral sclerosis/parkinsonism-dementia complex (ALS-PDC) syndrome of Guam. It has a role as a neurotoxin and a bacterial metabolite. It is a secondary amino compound, a non-proteinogenic L-alpha-amino acid, a L-alanine derivative and a diamino acid.
IUPAC name: (2S)-2-amino-3-(methylamino)propanoic acid
SMILES: CNC[C@H](N)C(=O)O
SELFIES: [C][N][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10N2O2/c1-6-2-3(5)4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m0/s1
Topological polar surface area: 75.4
XLogP: -3.8