introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a dipeptide obtained by formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of L-threonnine. It has a role as a human metabolite. It is a conjugate acid of a gamma-Glu-Thr(1-).
IUPAC name: (2S)-2-amino-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16N2O6/c1-4(12)7(9(16)17)11-6(13)3-2-5(10)8(14)15/h4-5,7,12H,2-3,10H2,1H3,(H,11,13)(H,14,15)(H,16,17)/t4-,5+,7+/m1/s1
Topological polar surface area: 150.0
XLogP: -4.4
The molecule is a member of the class of coumarins that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has a role as a metabolite and an angiogenesis modulating agent. It is a member of coumarins, an enoate ester and an aromatic ether. It derives from a 3-methylbut-2-enoic acid.
IUPAC name: (6,7-dimethoxy-2-oxochromen-4-yl)methyl 3-methylbut-2-enoate
SMILES: COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC
SELFIES: [C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][C][=Ring1][#C][C][=C][Ring2][Ring1][Ring1][O][C]
InChI: InChI=1S/C17H18O6/c1-10(2)5-16(18)22-9-11-6-17(19)23-13-8-15(21-4)14(20-3)7-12(11)13/h5-8H,9H2,1-4H3
Topological polar surface area: 71.1
XLogP: 2.5
The molecule is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 3-O-methyldopa. Major species at pH 7.3 It has a role as a human metabolite. It is a tautomer of a 3-O-methyldopa.
IUPAC name: (2S)-2-azaniumyl-3-(4-hydroxy-3-methoxyphenyl)propanoate
SMILES: COc1cc(C[C@H](N)C(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][=C][C][=C][Ring1][N][O]
InChI: InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)/t7-/m0/s1
Topological polar surface area: 97.2
XLogP: -1.8
The molecule is a monocarboxylic acid that is oxoacetic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is a metabolite of the herbicide flufenacet. It is an aromatic amide, a member of monofluorobenzenes and a monocarboxylic acid.
IUPAC name: 2-(4-fluoro-N-propan-2-ylanilino)-2-oxoacetic acid
SMILES: CC(C)N(C(=O)C(=O)O)c1ccc(F)cc1
SELFIES: [C][C][Branch1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)
Topological polar surface area: 57.6
XLogP: 2.1
The molecule is an organic heterobicyclic compound that consists of (6R)-5-thia-1-azabicyclo[4.2.0]octane bearing an 8-keto substituent. The parent of the class of cephams. It is a natural product fundamental parent, a member of cephams and a saturated organic heterobicyclic parent.
IUPAC name: (6R)-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILES: O=C1C[C@H]2SCCCN12
SELFIES: [O][=C][C][C@H1][S][C][C][C][N][Ring1][Branch2][Ring1][=Branch1]
InChI: InChI=1S/C6H9NOS/c8-5-4-6-7(5)2-1-3-9-6/h6H,1-4H2/t6-/m1/s1
Topological polar surface area: 45.6
XLogP: 0.4
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone, a spiro-epoxide and an organic heterotricyclic compound.
IUPAC name: [(1R,3R,5S,6R,8S,9R,10R,13R)-8-acetyloxy-5,6-dimethyl-3-(5-oxo-2H-furan-3-yl)spiro[2-oxatricyclo[7.3.1.05,13]tridecane-10,2'-oxirane]-9-yl]methyl acetate
SMILES: CC(=O)OC[C@]12[C@@H](OC(C)=O)C[C@@H](C)[C@]3(C)C[C@H](C4=CC(=O)OC4)O[C@H](CC[C@]14CO4)[C@H]32
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][C][C@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][O][C@H1][Branch1][O][C][C][C@][Ring2][Ring1][Branch2][C][O][Ring1][Ring1][C@H1][Ring2][Ring1][C][Ring2][Ring1][O]
InChI: InChI=1S/C24H32O8/c1-13-7-19(31-15(3)26)24(12-29-14(2)25)21-17(5-6-23(24)11-30-23)32-18(9-22(13,21)4)16-8-20(27)28-10-16/h8,13,17-19,21H,5-7,9-12H2,1-4H3/t13-,17-,18-,19+,21-,22+,23+,24-/m1/s1
Topological polar surface area: 101.0
XLogP: 1.4
The molecule is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a (2R)-3-(dimethylamino)-2-methylpropyl group and a methoxy group at positions 10 and 2 respectively. It has a role as a phenothiazine antipsychotic drug, a dopaminergic antagonist, a serotonergic antagonist, a cholinergic antagonist, a non-narcotic analgesic, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor and an anticoronaviral agent. It is a member of phenothiazines and a tertiary amine. It derives from a hydride of a 10H-phenothiazine.
IUPAC name: (2R)-3-(2-methoxyphenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
SMILES: COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C]
InChI: InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1
Topological polar surface area: 41.0
XLogP: 4.7
The molecule is a piperidone that consists of 3-hydroxybutanoic acid substituted at position 2 by a 3-amino-6-hydroxy-2-oxopiperidin1-yl group. It is a member of piperidones, an aminopiperidine, a hydroxypiperidine and a monocarboxylic acid. It derives from a butyric acid.
IUPAC name: (2S,3R)-2-[(3S,6R)-3-amino-6-hydroxy-2-oxopiperidin-1-yl]-3-hydroxybutanoic acid
SMILES: C[C@@H](O)[C@@H](C(=O)O)N1C(=O)[C@@H](N)CC[C@H]1O
SELFIES: [C][C@@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C9H16N2O5/c1-4(12)7(9(15)16)11-6(13)3-2-5(10)8(11)14/h4-7,12-13H,2-3,10H2,1H3,(H,15,16)/t4-,5+,6-,7+/m1/s1
Topological polar surface area: 124.0
XLogP: -4.1
The molecule is tetraanion of P(1),P(4)-bis(5'-guanosyl) tetraphosphate arsing from deprotonation of thefour free OH groups of the tetraphosphate. It has a role as a Saccharomyces cerevisiae metabolite. It is a conjugate base of a P(1),P(4)-bis(5'-guanosyl) tetraphosphate.
IUPAC name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
SMILES: N=c1nc([O-])c2ncn([C@@H]3O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)(O)OP(=O)([O-])OC[C@H]4O[C@@H](n5cnc6c([O-])nc(=N)[nH]c65)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][O-1][C][N][=C][N][Branch2][#Branch1][Ring2][C@@H1][O][C@H1][Branch2][=Branch1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O-1][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][O][C][=Ring2][Ring2][P][NH1][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C20H28N10O21P4/c21-19-25-13-7(15(35)27-19)23-3-29(13)17-11(33)9(31)5(47-17)1-45-52(37,38)49-54(41,42)51-55(43,44)50-53(39,40)46-2-6-10(32)12(34)18(48-6)30-4-24-8-14(30)26-20(22)28-16(8)36/h3-6,9-12,17-18,31-34H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H3,21,25,27,35)(H3,22,26,28,36)/p-4/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
Topological polar surface area: 477.0
XLogP: -9.4
The molecule is a cyanine dye and a member of benzothiazoles. It has a role as a fluorochrome. It contains a C3-thiacarbocyanine cation.
IUPAC name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzothiazole;iodide
SMILES: CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-]
SELFIES: [C][C][N][C][=Branch2][Ring1][Ring1][=C][C][=C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1].[I-1]
InChI: InChI=1S/C21H21N2S2.HI/c1-3-22-16-10-5-7-12-18(16)24-20(22)14-9-15-21-23(4-2)17-11-6-8-13-19(17)25-21;/h5-15H,3-4H2,1-2H3;1H/q+1;/p-1
Topological polar surface area: 60.7
The molecule is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a member of 1-benzofurans, a polyphenol and a stilbenoid.
IUPAC name: 5-[(2S,3R,4S,5R)-4-[(2R,3R)-3-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-2,5-bis(4-hydroxyphenyl)oxolan-3-yl]benzene-1,3-diol
SMILES: Oc1ccc([C@H]2O[C@@H](c3ccc(O)cc3)[C@H](c3cc4c(cc3O)O[C@@H](c3ccc(O)cc3)[C@@H]4c3cc4c(cc3O)O[C@@H](c3ccc(O)cc3)[C@@H]4c3cc(O)cc(O)c3)[C@@H]2c2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Branch2][#C][C@H1][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Branch2][=Branch1][=Branch2][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring1][#C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Ring1][#C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Ring2][Branch1][=Branch1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][=Branch1][Ring2]
InChI: InChI=1S/C56H44O13/c57-33-9-1-27(2-10-33)53-49(31-17-37(61)21-38(62)18-31)43-23-41(45(65)25-47(43)67-53)51-44-24-42(46(66)26-48(44)68-55(51)29-5-13-35(59)14-6-29)52-50(32-19-39(63)22-40(64)20-32)54(28-3-11-34(58)12-4-28)69-56(52)30-7-15-36(60)16-8-30/h1-26,49-66H/t49-,50+,51-,52-,53+,54-,55+,56+/m1/s1
Topological polar surface area: 230.0
XLogP: 8.8
The molecule is a very long-chain fatty acid anion that is the conjugate base of heptacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a heptacosanoic acid.
IUPAC name: heptacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][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/C27H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27(28)29/h2-26H2,1H3,(H,28,29)/p-1
Topological polar surface area: 40.1
XLogP: 13.0
The molecule is a member of the class of hydroxyisoflavans that is the 7-O-methyl derivative of licoricidin. Isolated from Glycyrrhiza uralensis, it exhibits antibacterial activity. It has a role as an antibacterial agent and a plant metabolite. It is an aromatic ether, a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a licoricidin.
IUPAC name: 4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)benzene-1,3-diol
SMILES: COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2
SELFIES: [C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][=C][Branch1][C][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][C][O][Ring2][Ring1][N]
InChI: InChI=1S/C27H34O5/c1-16(2)7-9-20-23(28)12-11-19(26(20)29)18-13-22-25(32-15-18)14-24(30-5)21(27(22)31-6)10-8-17(3)4/h7-8,11-12,14,18,28-29H,9-10,13,15H2,1-6H3/t18-/m0/s1
Topological polar surface area: 68.2
XLogP: 6.8
The molecule is a benzothiazolium ion obtained by methylation of the thiazole nitrogen of 2-[4-(dimethylamino)phenyl]-6-methyl-1,3-benzothiazole; the cationic component of thioflavin T.
IUPAC name: 4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
SMILES: Cc1ccc2c(c1)SC(=C1C=CC(=[N+](C)C)C=C1)N2C
SELFIES: [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][Ring1][#C][C]
InChI: InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
Topological polar surface area: 35.4
XLogP: 4.7
The molecule is a bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. It is a ketolactone and a bridged compound. It derives from a 1,2-campholide.
IUPAC name: 1,8,8-trimethyl-2-oxabicyclo[3.2.1]octane-3,6-dione
SMILES: CC12CC(=O)C(CC(=O)O1)C2(C)C
SELFIES: [C][C][C][C][=Branch1][C][=O][C][Branch1][=Branch2][C][C][=Branch1][C][=O][O][Ring1][=Branch2][C][Ring1][#Branch2][Branch1][C][C][C]
InChI: InChI=1S/C10H14O3/c1-9(2)6-4-8(12)13-10(9,3)5-7(6)11/h6H,4-5H2,1-3H3
Topological polar surface area: 43.4
XLogP: 0.8
The molecule is a naphthalenesulfonic acid that is 6-aminonaphthalene-2-sulfonic acid carrying additional hydroxy and (4-acetamido-2-sulfophenyl)diazenyl substituents at positions 4 and 5 respectively. The disodium salt is the biological stain 'lissamine fast red'. It has a role as a fluorochrome and a histological dye. It is a member of naphthols, a member of azobenzenes, a member of acetamides and an aminonaphthalenesulfonic acid. It is a conjugate acid of a lissamine fast red(2-).
IUPAC name: 5-[(4-acetamido-2-sulfophenyl)diazenyl]-6-amino-4-hydroxynaphthalene-2-sulfonic acid
SMILES: CC(O)=Nc1ccc(N=Nc2c(N)ccc3cc(S(=O)(=O)O)cc(O)c23)c(S(=O)(=O)O)c1
SELFIES: [C][C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][P][N][=N][C][=C][Branch1][C][N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][S][Ring1][O][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring2][Ring1][N]
InChI: InChI=1S/C18H16N4O8S2/c1-9(23)20-11-3-5-14(16(7-11)32(28,29)30)21-22-18-13(19)4-2-10-6-12(31(25,26)27)8-15(24)17(10)18/h2-8,24H,19H2,1H3,(H,20,23)(H,25,26,27)(H,28,29,30)
Topological polar surface area: 226.0
XLogP: 0.6
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of isopalmitoyl-CoA. Major species at pH 7.3. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of an isopalmitoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-(14-methylpentadecanoylsulfanyl)ethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)CCCCCCCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C37H66N7O17P3S/c1-25(2)15-13-11-9-7-5-6-8-10-12-14-16-28(46)65-20-19-39-27(45)17-18-40-35(49)32(48)37(3,4)22-58-64(55,56)61-63(53,54)57-21-26-31(60-62(50,51)52)30(47)36(59-26)44-24-43-29-33(38)41-23-42-34(29)44/h23-26,30-32,36,47-48H,5-22H2,1-4H3,(H,39,45)(H,40,49)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/p-4/t26-,30-,31-,32+,36-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.1
The molecule is the L-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a L-cysteinate(1-). It is an enantiomer of a D-cysteinate(2-).
IUPAC name: (2R)-2-amino-3-sulfidopropanoate
SMILES: N[C@@H](C[S-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][Ring1][C][S-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/p-2/t2-/m0/s1
Topological polar surface area: 67.2
XLogP: -1.8
The molecule is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is a glucosamine oligosaccharide, a member of acetamides and an amino trisaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
IUPAC name: N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](CO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][N][=C][Branch1][C][C][O][C@@H1][Branch2][Ring1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O][O][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C22H38N2O15/c1-6-13(28)17(32)18(33)22(36-6)35-5-10-19(16(31)11(20(34)37-10)23-7(2)26)39-21-12(24-8(3)27)15(30)14(29)9(4-25)38-21/h6,9-22,25,28-34H,4-5H2,1-3H3,(H,23,26)(H,24,27)/t6-,9+,10+,11+,12+,13+,14+,15+,16+,17+,18-,19+,20+,21-,22+/m0/s1
Topological polar surface area: 266.0
XLogP: -5.8
The molecule is a ring assembly that consists of two units of 4-hydroxy-3,4-dihydronaphthalen-1(2H)-one joined at their C-2 position. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a member of tetralins, a ring assembly, a secondary alcohol and a cyclic ketone.
IUPAC name: (2R,4R)-4-hydroxy-2-[(2R,4R)-4-hydroxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]-3,4-dihydro-2H-naphthalen-1-one
SMILES: O=C1c2ccccc2[C@H](O)C[C@@H]1[C@H]1C[C@@H](O)c2ccccc2C1=O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][Ring1][O][C@H1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C20H18O4/c21-17-9-15(19(23)13-7-3-1-5-11(13)17)16-10-18(22)12-6-2-4-8-14(12)20(16)24/h1-8,15-18,21-22H,9-10H2/t15-,16-,17-,18-/m1/s1
Topological polar surface area: 74.6
XLogP: 1.7
The molecule is a diterpene that is abietane having three double bonds located at positions 8, 11 and 13. It has a role as a plant metabolite. It derives from a hydride of an abietane.
IUPAC name: (4aS,10aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
SMILES: CC(C)c1ccc2c(c1)CC[C@H]1C(C)(C)CCC[C@]21C
SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H30/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 7.1
The molecule is 2'-Deoxyadenosine in which the hydrogen at position 2 on the purine ring has been substituted by chlorine. It inhibits the synthesis and repair of DNA, particularly in lymphocytes and monocytes, and is used as an antimetabolite antineoplastic drug for the treatment of lymphoid malignancies including hairy-cell leukaemia and chronic lymphocytic leukaemia. It has a role as an antineoplastic agent and an immunosuppressive agent. It is a purine 2'-deoxyribonucleoside and an organochlorine compound.
IUPAC name: (2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
SMILES: Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [N][C][=N][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C10H12ClN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m0/s1
Topological polar surface area: 119.0
XLogP: 0.8
The molecule is a methoxyflavan that consists of (2S)-flavan substituted by hydroxy group at position 2' and methoxy groups at positions 7, 8, 3', 4' and 5'. Isolated from the roots of Muntingia calabura, it exhibts anticancer activity. It has a role as an antineoplastic agent and a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It derives from a hydride of a (2S)-flavan.
IUPAC name: 6-[(2S)-7,8-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trimethoxyphenol
SMILES: COc1ccc2c(c1OC)O[C@H](c1cc(OC)c(OC)c(OC)c1O)CC2
SELFIES: [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C@H1][Branch2][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][O][C][C][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3/t13-/m0/s1
Topological polar surface area: 75.6
XLogP: 3.3
The molecule is the conjugate base of monodehydro-L-ascorbic acid arising from deprotonation of the 4-hydroxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a monodehydro-L-ascorbic acid.
SMILES: [O]C1=C([O-])[C@@H]([C@@H](O)CO)OC1=O
SELFIES: [OH0][C][=C][Branch1][C][O-1][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][O][C][O][O][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-9H,1H2/p-1/t2-,5+/m0/s1
Topological polar surface area: 90.8
XLogP: -1.0
The molecule is a prostaglandin E that is prostaglandin E1 bearing a keto substituent at the 6-position. It has a role as a platelet aggregation inhibitor and a metabolite. It derives from a prostaglandin E1. It is a conjugate acid of a 6-oxoprostaglandin E1(1-).
IUPAC name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoic acid
SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)O
SELFIES: [C][C][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][C@H1][Branch1][C][O][C][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-4-7-14(21)10-11-16-17(19(24)13-18(16)23)12-15(22)8-5-6-9-20(25)26/h10-11,14,16-18,21,23H,2-9,12-13H2,1H3,(H,25,26)/b11-10+/t14-,16+,17+,18+/m0/s1
Topological polar surface area: 112.0
XLogP: 1.2
The molecule is a branched-chain saturated fatty acid that is octadecanoic (stearic) acid carrying a methyl substituent at position 17. It is a methyl-branched fatty acid, a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from an octadecanoic acid. It is a conjugate acid of a 17-methyloctadecanoate.
IUPAC name: 17-methyloctadecanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][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/C19H38O2/c1-18(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19(20)21/h18H,3-17H2,1-2H3,(H,20,21)
Topological polar surface area: 37.3
XLogP: 7.7
The molecule is a butenolide that is furan-2(5H)-one substituted by a 3,4-dihydroxybenzyl group at position 4 and a 4-hydroxyphenyl group at position 3. It has been isolated from Penicillium species. It has a role as a Penicillium metabolite. It is a butenolide and a polyphenol.
IUPAC name: 3-[(3,4-dihydroxyphenyl)methyl]-4-(4-hydroxyphenyl)-2H-furan-5-one
SMILES: O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1
SELFIES: [O][=C][O][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][=C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C17H14O5/c18-13-4-2-11(3-5-13)16-12(9-22-17(16)21)7-10-1-6-14(19)15(20)8-10/h1-6,8,18-20H,7,9H2
Topological polar surface area: 87.0
XLogP: 2.3