introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-L-glucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-L-glucose.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][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][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring1][Branch2]
InChI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m0/s1
Topological polar surface area: 186.0
XLogP: 0.7
The molecule is a diamino-1,3,5-triazine with the amino groups situated at C-2 and C-4 and with a chloro group at C-6; the amino group at C-4 is substituted with a 2-sulfophenyl group. It is a diamino-1,3,5-triazine and an arenesulfonic acid. It is a conjugate acid of a 2-amino-6-chloro-4-(3-sulfonatoanilino)-1,3,5-triazine.
IUPAC name: 3-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
SMILES: N=c1nc(Cl)[nH]c(=Nc2cccc(S(=O)(=O)O)c2)[nH]1
SELFIES: [N][=C][N][=C][Branch1][C][Cl][NH1][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][#Branch2][NH1][Ring2][Ring1][C]
InChI: InChI=1S/C9H8ClN5O3S/c10-7-13-8(11)15-9(14-7)12-5-2-1-3-6(4-5)19(16,17)18/h1-4H,(H,16,17,18)(H3,11,12,13,14,15)
Topological polar surface area: 140.0
XLogP: 1.2
The molecule is a member of the class of quinazolines that is 5-fluoro-3-phenylquinazolin-4-one in which the hydrogen at position 2 is replaced by a (1S)-1-(3H-purin-6-ylamino)propyl group. used for for the treatment of refractory indolent non-Hodgkin's lymphoma and relapsed chronic lymphocytic leukemia. It has a role as an antineoplastic agent, an apoptosis inducer and an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is a member of purines, an organofluorine compound, a member of quinazolines, an aromatic amine and a secondary amino compound.
IUPAC name: 5-fluoro-3-phenyl-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
SMILES: CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1
SELFIES: [C][C][C@H1][Branch1][#C][N][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1
Topological polar surface area: 99.2
XLogP: 3.7
The molecule is an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester resulting from the formal esterification of the carboxy group of ascr#26 with the anomeric hydroxy group of beta-D-glucopyranose. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and an ascarosyloxycarboxylic acid beta-D-glucopyranosyl ester. It derives from an ascr#26.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (14R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxypentadecanoate
SMILES: C[C@H](CCCCCCCCCCCCC(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch2][Ring2][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C27H50O11/c1-17(35-26-20(30)15-19(29)18(2)36-26)13-11-9-7-5-3-4-6-8-10-12-14-22(31)38-27-25(34)24(33)23(32)21(16-28)37-27/h17-21,23-30,32-34H,3-16H2,1-2H3/t17-,18+,19-,20-,21-,23-,24+,25-,26-,27+/m1/s1
Topological polar surface area: 175.0
XLogP: 3.0
The molecule is a member of the class of dibenzofurans that is 3,6,9-trimethoxydibenzo[b,d]furan-2-ol substituted by a 4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl substituent at position 3. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is an aromatic ether, a member of dibenzofurans and a member of phenols.
IUPAC name: 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol
SMILES: COc1cc2oc3c(OC)c(-c4ccc(O)c(CC=C(C)C)c4)cc(OC)c3c2cc1O
SELFIES: [C][O][C][=C][C][O][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O]
InChI: InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3
Topological polar surface area: 81.3
XLogP: 6.4
The molecule is a D-tyrosine derivative obtained by trimethylation of the amino function of D-tyrosine. It is a tyrosine betaine and a D-tyrosine derivative. It is an enantiomer of a L-tyrosine betaine.
IUPAC name: (2R)-3-(4-hydroxyphenyl)-2-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)[C@H](Cc1ccc(O)cc1)C(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C12H17NO3/c1-13(2,3)11(12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8H2,1-3H3,(H-,14,15,16)/t11-/m1/s1
Topological polar surface area: 60.4
XLogP: 2.2
The molecule is a benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively. It is an aromatic ether, a benzoylpyrazole, a carbonate ester, a member of toluenes, an aromatic ketone and a sulfone.
IUPAC name: 1-[2-ethyl-4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]pyrazol-3-yl]oxyethyl methyl carbonate
SMILES: CCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1OC(C)OC(=O)OC
SELFIES: [C][C][N][N][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][=Branch1][O][C][C][O][C][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C]
InChI: InChI=1S/C21H28N2O9S/c1-7-23-20(31-14(3)32-21(25)29-5)16(12-22-23)18(24)15-8-9-17(33(6,26)27)19(13(15)2)30-11-10-28-4/h8-9,12,14H,7,10-11H2,1-6H3
Topological polar surface area: 141.0
XLogP: 2.4
The molecule is an octacarboxylic acid anion obtained by deprotonation of all eight carboxy groups of uroporphyrinogen III. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a cyclic tetrapyrrole anion and an octacarboxylic acid anion. It is a conjugate base of a uroporphyrinogen III.
IUPAC name: 3-[7,12,18-tris(2-carboxylatoethyl)-3,8,13,17-tetrakis(carboxylatomethyl)-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoate
SMILES: O=C([O-])CCc1c2[nH]c(c1CC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CC(=O)[O-])c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1CC(=O)[O-])C2
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][NH1][C][=Branch1][#Branch2][=C][Ring1][Branch1][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][O-1][C][C][NH1][C][=Branch2][Ring1][Ring2][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring1][#Branch2][C][C][=Branch1][C][=O][O-1][C][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)/p-8
Topological polar surface area: 384.0
XLogP: 5.2
The molecule is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic hemiketal and a tirucallane triterpenoid.
IUPAC name: 1-[2-hydroxy-4-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]oxolan-2-yl]-2-methylpropan-1-one
SMILES: CC(C)C(=O)C1(O)CC([C@@H]2CC[C@]3(C)C4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]23C)CO1
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Branch2][Ring2][N][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][C][O][Ring2][Ring1][=N]
InChI: InChI=1S/C30H48O4/c1-18(2)25(32)30(33)16-19(17-34-30)20-10-14-29(7)22-8-9-23-26(3,4)24(31)12-13-27(23,5)21(22)11-15-28(20,29)6/h8,18-21,23-24,31,33H,9-17H2,1-7H3/t19?,20-,21-,23-,24+,27+,28-,29+,30?/m0/s1
Topological polar surface area: 66.8
XLogP: 6.2
The molecule is the 6-O-phospho derivative of D-glucitol. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an alditol 6-phosphate and a glucitol phosphate. It derives from a D-glucitol. It is a conjugate acid of a D-glucitol 6-phosphate(2-).
IUPAC name: [(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
Topological polar surface area: 168.0
XLogP: -4.7
The molecule is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 13-hydroxytridecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 13-hydroxytridecanoic acid. It is a conjugate acid of an oscr#22(1-).
IUPAC name: 13-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxytridecanoic acid
SMILES: C[C@@H]1O[C@@H](OCCCCCCCCCCCCC(=O)O)[C@H](O)C[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C@H1][Ring2][Ring1][#Branch1][O]
InChI: InChI=1S/C19H36O6/c1-15-16(20)14-17(21)19(25-15)24-13-11-9-7-5-3-2-4-6-8-10-12-18(22)23/h15-17,19-21H,2-14H2,1H3,(H,22,23)/t15-,16+,17+,19+/m0/s1
Topological polar surface area: 96.2
XLogP: 3.8
The molecule is a kaempferol O-glucoside that is kaempferol attached to a beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite, a radical scavenger and a plant metabolite. It is a beta-D-glucoside, a kaempferol O-glucoside, a monosaccharide derivative, a trihydroxyflavone and a member of flavonols. It derives from a beta-D-glucose.
IUPAC name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][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][C][Branch1][C][O][=C][Ring2][Ring1][#C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
Topological polar surface area: 186.0
XLogP: 0.7
The molecule is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is a conjugate base of a 3alpha-hydroxyglycyrrhetinic acid.
IUPAC name: (2S,4aS,6aR,6aS,6bR,8aR,10R,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate
SMILES: CC1(C)[C@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][=Branch1][C][=O][C][=C][C@@H1][C][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Ring1][#Branch2][Branch1][C][C][C][C][C@@][Ring1][#C][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][O]
InChI: InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/p-1/t19-,21-,22+,23+,26+,27-,28-,29+,30+/m0/s1
Topological polar surface area: 77.4
XLogP: 7.1
The molecule is a monocarboxylic acid that consists of acetic acid bearing a cyano substituent. It derives from an acetic acid.
IUPAC name: 2-cyanoacetic acid
SMILES: N#CCC(=O)O
SELFIES: [N][#C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)
Topological polar surface area: 61.1
XLogP: -0.8
The molecule is a C21-steroid hormone that is 5alpha-pregnane substituted by oxo groups at positions 3 and 20. It is a metabolite of progestrone. It has a role as a human metabolite and a progestogen. It is a 20-oxo steroid, a C21-steroid hormone and a 3-oxo-5alpha-steroid. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
IUPAC name: (5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14-,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 34.1
XLogP: 4.4
The molecule is a monocarboxylic acid anion that is the conjugate base of 1-deoxypentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 1-deoxypentalenic acid.
IUPAC name: (1R,2R,5R,8S)-2,10,10-trimethyltricyclo[6.3.0.01,5]undec-6-ene-6-carboxylate
SMILES: C[C@@H]1CC[C@H]2C(C(=O)[O-])=C[C@@H]3CC(C)(C)C[C@@]132
SELFIES: [C][C@@H1][C][C][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][S][Ring1][#Branch1][Ring1][=N]
InChI: InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/p-1/t9-,10-,12+,15-/m1/s1
Topological polar surface area: 40.1
XLogP: 4.7
The molecule is a flavonoid oxoanion that is the conjugate base of luteolin, arising from selective deprotonation of the 7-hydroxy group. It is a conjugate base of a luteolin.
IUPAC name: 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenolate
SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12
SELFIES: [O][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][Ring1][Branch2]
InChI: InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1
Topological polar surface area: 110.0
XLogP: 2.0
The molecule is a heptadecenoic acid in which the olefinic double bond is at the 2-3 position. It is a heptadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
IUPAC name: (E)-heptadec-2-enoic acid
SMILES: CCCCCCCCCCCCCC/C=C/C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)/b16-15+
Topological polar surface area: 37.3
XLogP: 7.5
The molecule is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds).
IUPAC name: (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylamino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
SMILES: CC(C)C[C@H](N=C(O)CCC(O)=NCCCOCCOCCOCCCN)C(O)=N[C@@H](CO)C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@@H](CCC(=O)O)C(O)=N[C@H](C(O)=N[C@H](CC(C)C)C(=O)O)C(C)O)C(C)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][O][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][C][O][C][C][O][C][C][O][C][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring2][P][C][Branch1][C][O][=N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Branch1][C][O][=N][C@H1][Branch2][Ring1][Ring2][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][O][C][Branch1][C][C][O]
InChI: InChI=1S/C47H83N9O20/c1-26(2)23-32(50-36(61)12-11-35(60)49-16-8-18-75-20-22-76-21-19-74-17-7-15-48)43(68)54-34(25-57)44(69)51-30(9-13-37(62)63)41(66)55-39(28(5)58)45(70)52-31(10-14-38(64)65)42(67)56-40(29(6)59)46(71)53-33(47(72)73)24-27(3)4/h26-34,39-40,57-59H,7-25,48H2,1-6H3,(H,49,60)(H,50,61)(H,51,69)(H,52,70)(H,53,71)(H,54,68)(H,55,66)(H,56,67)(H,62,63)(H,64,65)(H,72,73)/t28?,29?,30-,31-,32-,33+,34-,39-,40-/m0/s1
Topological polar surface area: 459.0
XLogP: -6.4
The molecule is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has a role as a bacterial metabolite and an antimicrobial agent. It is an ortho ester, an oxaspiro compound, a cyclic acetal, a benzoate ester, an oligosaccharide derivative, a dichlorobenzene, a member of phenols and a tertiary alpha-hydroxy ketone.
IUPAC name: [(2R,3S,4R,6S)-6-[(2'R,3'S,3aR,4R,4'R,6S,7aR)-6-[(2S,3R,4R,5S,6R)-2-[(2R,3S,4S,5S,6S)-6-[(2R,3aS,3'aR,6S,6'R,7R,7'S,7aR,7'aR)-7'-acetyl-7'-hydroxy-6'-methyl-7-(2-methylpropanoyloxy)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,4'-6,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran]-6-yl]oxy-4-hydroxy-5-methoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-hydroxy-5-methoxy-6-methyloxan-4-yl]oxy-4'-hydroxy-2',4,7a-trimethylspiro[3a,4,6,7-tetrahydro-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-3'-yl]oxy-4-hydroxy-2-methyloxan-3-yl] 3,5-dichloro-4-hydroxy-2-methoxy-6-methylbenzoate
SMILES: COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@]4(O[C@H]3[C@H]2OC(=O)C(C)C)O[C@H](C)[C@@](O)(C(C)=O)[C@@H]2OCO[C@H]24)[C@@H](OC)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](C)[C@H](OC)[C@H](O[C@H]2C[C@@]3(C)OC4(C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)[C@@H](C)O5)[C@@H](C)O4)O[C@@H]3[C@@H](C)O2)[C@H]1O
SELFIES: [C][O][C][C@H1][O][C@@H1][Branch2][Branch1][=Branch1][O][C@@H1][O][C][C@@H1][O][C@][Branch2][Ring1][C][O][C@H1][Ring1][Branch1][C@H1][Ring1][=Branch2][O][C][=Branch1][C][=O][C][Branch1][C][C][C][O][C@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][=O][C@@H1][O][C][O][C@H1][Ring1][Branch1][Ring2][Ring1][#Branch1][C@@H1][Branch1][Ring1][O][C][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][=Branch1][O][C@@H1][O][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch2][#Branch1][=Branch2][O][C@H1][C][C@@][Branch1][C][C][O][C][Branch2][Branch1][S][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][#C][O][C@H1][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][N][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring1][S][O][C@@H1][Ring2][Ring2][Branch1][C@@H1][Branch1][C][C][O][Ring2][Ring2][#Branch2][C@H1][Ring2][Branch1][Ring2][O]
InChI: InChI=1S/C61H88Cl2O32/c1-21(2)53(70)87-49-45-32(92-61(93-45)52-51(78-20-79-52)60(72,27(8)64)28(9)91-61)19-77-56(49)89-57-48(76-14)39(68)44(31(83-57)18-73-11)88-55-40(69)47(43(74-12)24(5)82-55)85-34-17-58(10)50(26(7)81-34)94-59(95-58)16-30(66)42(25(6)90-59)84-33-15-29(65)41(23(4)80-33)86-54(71)35-22(3)36(62)38(67)37(63)46(35)75-13/h21,23-26,28-34,39-45,47-52,55-57,65-69,72H,15-20H2,1-14H3/t23-,24-,25-,26-,28-,29-,30-,31-,32+,33+,34+,39+,40-,41-,42-,43+,44-,45-,47-,48+,49-,50-,51-,52-,55+,56+,57+,58-,59?,60+,61-/m1/s1
Topological polar surface area: 385.0
XLogP: 0.6
The molecule is a pyridinecarbaldehyde that is pyridine-4-carbaldehyde bearing methyl, hydroxy and hydroxymethyl substituents at positions 2, 3 and 5 respectively. The 4-carboxyaldehyde form of vitamin B6, it is converted into pyridoxal phosphate, a coenzyme for the synthesis of amino acids, neurotransmitters, sphingolipids and aminolevulinic acid. It has a role as a cofactor, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a vitamin B6, a pyridinecarbaldehyde, a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine. It is a conjugate base of a pyridoxal(1+).
IUPAC name: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde
SMILES: Cc1ncc(CO)c(C=O)c1O
SELFIES: [C][C][=N][C][=C][Branch1][Ring1][C][O][C][Branch1][Ring1][C][=O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
Topological polar surface area: 70.4
XLogP: 0.0
The molecule is a member of the class xanthones which consists of a dihydroxanthone skeleton substituted by hydroxy groups at positions 4 and 8, a methyl group at position 6 and a methoxycarbonyl group at position 4a (the 4R,4aS stereoisomer). It is isolated from Emericella nidulans var lata and Penicillium and exhibits potent antitumour activity against both human and murine tumour cell lines. It has a role as an antimicrobial agent, an antineoplastic agent and a Penicillium metabolite. It is a member of xanthones, a member of phenols and a methyl ester.
IUPAC name: methyl (4R,4aS)-4,8-dihydroxy-6-methyl-9-oxo-4H-xanthene-4a-carboxylate
SMILES: COC(=O)[C@]12Oc3cc(C)cc(O)c3C(=O)C1=CC=C[C@H]2O
SELFIES: [C][O][C][=Branch1][C][=O][C@][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring1][=N][=C][C][=C][C@H1][Ring1][P][O]
InChI: InChI=1S/C16H14O6/c1-8-6-10(17)13-11(7-8)22-16(15(20)21-2)9(14(13)19)4-3-5-12(16)18/h3-7,12,17-18H,1-2H3/t12-,16+/m1/s1
Topological polar surface area: 93.1
XLogP: 2.6