introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroperoxy fatty acid that is alpha-linolenic acid having a single hydroperoxy substituent located at the 2R-position. It is a hydroperoxyoctadecatrienoic acid and a (2R)-hydroperoxy fatty acid. It derives from an alpha-linolenic acid. It is a conjugate acid of a (R)-2-hydroperoxy-alpha-linolenate.
IUPAC name: (2R,9Z,12Z,15Z)-2-hydroperoxyoctadeca-9,12,15-trienoic acid
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC[C@@H](OO)C(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C@@H1][Branch1][Ring1][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22-21)18(19)20/h3-4,6-7,9-10,17,21H,2,5,8,11-16H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-/t17-/m1/s1
Topological polar surface area: 66.8
XLogP: 5.2
The molecule is a polyprenol diphosphate having neryl as the polyprenyl component. It is a conjugate acid of a neryl diphosphate(3-).
IUPAC name: [(2Z)-3,7-dimethylocta-2,6-dienyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C10H20O7P2/c1-9(2)5-4-6-10(3)7-8-16-19(14,15)17-18(11,12)13/h5,7H,4,6,8H2,1-3H3,(H,14,15)(H2,11,12,13)/b10-7-
Topological polar surface area: 113.0
XLogP: 0.7
The molecule is a diol that is hexane substituted by hydroxy groups at positions 1 and 6. It is a diol and a primary alcohol. It derives from a hydride of a hexane.
IUPAC name: hexane-1,6-diol
SMILES: OCCCCCCO
SELFIES: [O][C][C][C][C][C][C][O]
InChI: InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
Topological polar surface area: 40.5
XLogP: 0.3
The molecule is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a 9-phenylnonanoyl group attached to the nitrogen. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-9-phenylnonanamide
SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N=C(O)CCCCCCCCc1ccccc1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][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][N][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C39H69NO9/c1-2-3-4-5-6-7-8-9-10-11-15-21-26-32(42)35(44)31(29-48-39-38(47)37(46)36(45)33(28-41)49-39)40-34(43)27-22-16-13-12-14-18-23-30-24-19-17-20-25-30/h17,19-20,24-25,31-33,35-39,41-42,44-47H,2-16,18,21-23,26-29H2,1H3,(H,40,43)/t31-,32+,33+,35-,36-,37-,38+,39-/m0/s1
Topological polar surface area: 169.0
XLogP: 8.3
The molecule is a carbohydrate acid derivative anion arising from deprotonation of the carboxylic acid and sulfate groups of the repeating units of heparan sulfate alpha-D-glucosaminide 6-sulfate; major species at pH 7.3. It is a carbohydrate acid derivative anion, an ionic polymer and an organic sulfamate oxoanion.
IUPAC name: (2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfonatoamino)-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O[C@H]3[C@H](O)[C@@H](NS(=O)(=O)[O-])[C@@H](O)O[C@@H]3COS(=O)(=O)[O-])O[C@H]2C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O
SELFIES: [N][C@H1][C@@H1][Branch2][=Branch1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch2][Ring2][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][O][C@@H1][Ring1][=N][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][Ring2][Ring1][S][C][=Branch1][C][=O][O-1][O][C@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C18H32N2O27S4/c19-5-8(22)7(21)3(1-40-49(31,32)33)43-17(5)45-12-10(24)13(47-51(37,38)39)18(46-14(12)15(25)26)44-11-4(2-41-50(34,35)36)42-16(27)6(9(11)23)20-48(28,29)30/h3-14,16-18,20-24,27H,1-2,19H2,(H,25,26)(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/p-4/t3-,4-,5-,6-,7-,8-,9-,10+,11-,12+,13-,14-,16+,17-,18-/m1/s1
Topological polar surface area: 517.0
XLogP: -11.2
The molecule is a secondary amino compound that is (1R)-1-(naphthalen-1-yl)ethanamine in which one of the hydrogens attached to the nitrogen is substituted by a 3-[3-(trifluoromethyl)phenyl]propyl group. It has a role as a calcimimetic and a P450 inhibitor. It is a member of naphthalenes, a secondary amino compound and a member of (trifluoromethyl)benzenes.
IUPAC name: N-[(1R)-1-naphthalen-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]propan-1-amine
SMILES: C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12
SELFIES: [C][C@@H1][Branch2][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
InChI: InChI=1S/C22H22F3N/c1-16(20-13-5-10-18-9-2-3-12-21(18)20)26-14-6-8-17-7-4-11-19(15-17)22(23,24)25/h2-5,7,9-13,15-16,26H,6,8,14H2,1H3/t16-/m1/s1
Topological polar surface area: 12.0
XLogP: 6.1
The molecule is an alpha-D-GalpNAc-(1->3)-D-GalpNAc having beta-configuration at the reducing end anomeric centre. It has a role as an antigen and an epitope.
IUPAC name: N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2N=C(C)O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][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][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch2][O]
InChI: InChI=1S/C16H28N2O11/c1-5(21)17-9-13(25)11(23)7(3-19)28-16(9)29-14-10(18-6(2)22)15(26)27-8(4-20)12(14)24/h7-16,19-20,23-26H,3-4H2,1-2H3,(H,17,21)(H,18,22)/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-/m1/s1
Topological polar surface area: 207.0
XLogP: -4.2
The molecule is a member of the class of N-nitrosoureas that is 1,3-bis(2-chloroethyl)urea in which one of the nitrogens is substituted by a nitroso group. It has a role as an alkylating agent and an antineoplastic agent. It is a member of N-nitrosoureas and an organochlorine compound.
IUPAC name: 1,3-bis(2-chloroethyl)-1-nitrosourea
SMILES: O=NN(CCCl)C(O)=NCCCl
SELFIES: [O][=N][N][Branch1][Ring2][C][C][Cl][C][Branch1][C][O][=N][C][C][Cl]
InChI: InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
Topological polar surface area: 61.8
XLogP: 1.5
The molecule is an organic heterotetracyclic compound that is 6,6-dimethyl-5,6-dihydro-11H-benzo[b]carbazol-11-one carrying additional cyano, 4-(morpholin-4-yl)piperidin-1-yl and ethyl substituents at positions 3, 8 and 9 respectively. Used (as the hydrochloride salt) for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is an organic heterotetracyclic compound, a member of morpholines, a member of piperidines, a nitrile and an aromatic ketone. It is a conjugate base of an alectinib(1+).
IUPAC name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
SMILES: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
SELFIES: [C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring1][#C][=O]
InChI: InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
Topological polar surface area: 72.4
XLogP: 5.2
The molecule is a monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is a methoxybenzoate and a monohydroxybenzoate. It is a conjugate base of a 3-hydroxy-4-methoxybenzoic acid.
IUPAC name: 5-carboxy-2-methoxyphenolate
SMILES: COc1ccc(C(=O)O)cc1[O-]
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O-1]
InChI: InChI=1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)/p-1
Topological polar surface area: 69.6
XLogP: 1.9
The molecule is a nitrile that is phenylacetonitrile in which one of the alpha-hydrogens is replaced by an amino group. It is a nitrile and a primary amino compound. It derives from a phenylacetonitrile.
IUPAC name: 2-amino-2-phenylacetonitrile
SMILES: N#CC(N)c1ccccc1
SELFIES: [N][#C][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C8H8N2/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8H,10H2
Topological polar surface area: 49.8
XLogP: 0.8
The molecule is a member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has a role as an antimicrobial agent and an antineoplastic agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin B(1-).
IUPAC name: [(4S,6S,7R,8R)-7-hydroxy-11-methoxy-5,12-dimethyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
SMILES: COC1=C(C)C(=O)C2=C(C1=O)[C@H](COC(=N)O)[C@@]1(O)[C@@H]3[C@H](CN21)N3C
SELFIES: [C][O][C][=C][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][Branch1][C][Ring1][Branch2][=O][C@H1][Branch1][Branch2][C][O][C][=Branch1][C][=N][O][C@@][Branch1][C][O][C@@H1][C@H1][Branch1][#Branch1][C][N][Ring1][S][Ring1][=Branch1][N][Ring1][Branch1][C]
InChI: InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)24-3)7(5-25-15(17)22)16(23)14-8(18(14)2)4-19(10)16/h7-8,14,23H,4-5H2,1-3H3,(H2,17,22)/t7-,8-,14-,16+,18?/m0/s1
Topological polar surface area: 122.0
XLogP: -0.3
The molecule is a methyl glycoside that is beta-D-Gal-(1->4)-[beta-D-Gal-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the CH2OH of the galactose within the trisaccharide chain is replaced by anionic carboxylate and the hydroxy group at the reducing-end anomeric centre is methylated. It is a methyl glycoside and a carbohydrate acid derivative anion. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-acetamido-4-hydroxy-6-methoxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1N=C(C)[O-]
SELFIES: [C][O][C@@H1][O][C@H1][Branch2][Ring2][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O][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@H1][Branch1][C][O][C@H1][Ring2][Ring2][N][N][=C][Branch1][C][C][O-1]
InChI: InChI=1S/C27H45NO22/c1-6(31)28-10-12(33)21(49-26-17(38)13(34)11(32)7(3-29)45-26)9(47-24(10)43-2)5-44-25-19(40)16(37)20(8(4-30)46-25)48-27-18(39)14(35)15(36)22(50-27)23(41)42/h7-22,24-27,29-30,32-40H,3-5H2,1-2H3,(H,28,31)(H,41,42)/p-1/t7-,8-,9-,10-,11+,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22+,24-,25-,26+,27-/m1/s1
Topological polar surface area: 366.0
XLogP: -7.0
The molecule is monoanion of UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine arising from deprotonation of the diphosphate and protonation of the amino function; major species at pH 7.3. It is a conjugate base of an UDP-4-amino-4,6-dideoxy-L-N-acetyl-beta-L-altrosamine.
IUPAC name: [(2R,3R,4S,5R,6S)-3-acetamido-5-azaniumyl-4-hydroxy-6-methyloxan-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@H](N)[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][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C@@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H28N4O15P2/c1-6-10(18)13(25)11(19-7(2)22)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)21-4-3-9(23)20-17(21)27/h3-4,6,8,10-16,24-26H,5,18H2,1-2H3,(H,19,22)(H,28,29)(H,30,31)(H,20,23,27)/p-1/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1
Topological polar surface area: 293.0
XLogP: -6.6
The molecule is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3S)-hydroxy group of (+)-catechin. It has a role as a metabolite. It is a gallate ester, a polyphenol and a member of flavans. It derives from a (+)-catechin and a gallic acid. It is an enantiomer of a (-)-catechin-3-O-gallate.
IUPAC name: [(2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring2][Ring2][O][C@H1][C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C@@H1][Ring1][N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m0/s1
Topological polar surface area: 177.0
XLogP: 1.5
The molecule is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a member of guanidines, a tricarboxylic acid, a secondary amino compound, an amino acid opine, a L-arginine derivative and a D-glutamic acid derivative. It is a conjugate acid of a D-nopalinate(1-).
IUPAC name: (2R)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]pentanedioic acid
SMILES: N=C(N)NCCC[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C@H1][Branch1][P][N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7+/m0/s1
Topological polar surface area: 188.0
XLogP: -4.2
The molecule is a member of the class of pyranoindolizinoquinolines that is the carbamate ester obtained by formal condensation of the carboxy group of [1,4'-bipiperidine]-1'-carboxylic acid with the phenolic hydroxy group of (4S)-4,11-diethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2- hydrochloride]quinoline-3,14-dione. Used (in the form of its hydrochloride salt trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent and a prodrug. It is a pyranoindolizinoquinoline, a N-acylpiperidine, a carbamate ester, a tertiary alcohol, a tertiary amino compound, a delta-lactone and a ring assembly. It derives from a SN-38. It is a conjugate base of an irinotecan(1+).
IUPAC name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
SELFIES: [C][C][C][=C][C][=Branch2][Ring2][Branch2][=N][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][Ring2][Ring1][S][C][O][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C][C]
InChI: InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1
Topological polar surface area: 113.0
XLogP: 3.0
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-15-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]heptadecanamide
SMILES: CCCCCCCCCCCCCCCC(O)C(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][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][Branch1][C][C][C]
InChI: InChI=1S/C40H77NO9/c1-4-5-6-7-8-9-10-11-12-15-19-22-25-28-34(44)39(48)41-32(30-49-40-38(47)37(46)36(45)35(29-42)50-40)33(43)27-24-21-18-16-13-14-17-20-23-26-31(2)3/h24,27,31-38,40,42-47H,4-23,25-26,28-30H2,1-3H3,(H,41,48)/b27-24+/t32-,33+,34?,35+,36+,37-,38+,40+/m0/s1
Topological polar surface area: 169.0
XLogP: 10.2
The molecule is a docosanoid that is (7Z,9E,11E,16Z,19Z)-docosapentaenoic acid carrying two hydroxy substituents at positions 13 and 14. An intermediate of specialised proresolving mediators. It has a role as a human xenobiotic metabolite and an anti-inflammatory agent. It is a docosanoid, a hydroxy polyunsaturated fatty acid, a long-chain fatty acid and a secondary allylic alcohol. It is a conjugate acid of a 13,14(S)-dihydroxy-(7Z,9E,11E,16Z,19Z)-docosapentaenoate.
IUPAC name: (7Z,9E,11E,14S,16Z,19Z)-13,14-dihydroxydocosa-7,9,11,16,19-pentaenoic acid
SMILES: CC/C=C\C/C=C\C[C@H](O)C(O)/C=C/C=C/C=C\CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C@H1][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O4/c1-2-3-4-5-11-14-17-20(23)21(24)18-15-12-9-7-6-8-10-13-16-19-22(25)26/h3-4,6-7,9,11-12,14-15,18,20-21,23-24H,2,5,8,10,13,16-17,19H2,1H3,(H,25,26)/b4-3-,7-6-,12-9+,14-11-,18-15+/t20-,21?/m0/s1
Topological polar surface area: 77.8
XLogP: 4.7
The molecule is a polyketide and carboxamide produced by a (Pseudomonas) bacterial endosymbiont of certain rove beetles (genus Paederus). Pederin is the agent responsible for the vesicant effects (linear or Paederus dermatitis) when the beetle is crushed against the skin. It is a powerful inhibitor of protein biosynthesis and mitosis and a potent antitumour agent. It has a role as a bacterial metabolite, a vesicant, an antineoplastic agent and an antimitotic. It is a polyketide, a cyclic ketal, a diol, a member of oxanes, a secondary alcohol and a secondary carboxamide.
IUPAC name: (2S)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
SMILES: C=C1C[C@](OC)([C@H](O)C(O)=N[C@@H](OC)[C@@H]2C[C@@H](O)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C
SELFIES: [C][=C][C][C@][Branch1][Ring1][O][C][Branch2][Ring2][O][C@H1][Branch1][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][O][C][C@@H1][C][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C@@H1][Branch1][Ring2][C][O][C][O][C][O][Ring1][S][O][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][P][C]
InChI: InChI=1S/C25H45NO9/c1-14-12-25(33-9,35-16(3)15(14)2)21(28)22(29)26-23(32-8)18-11-19(27)24(4,5)20(34-18)10-17(31-7)13-30-6/h15-21,23,27-28H,1,10-13H2,2-9H3,(H,26,29)/t15-,16-,17+,18+,19-,20-,21-,23+,25-/m1/s1
Topological polar surface area: 125.0
XLogP: 1.0
The molecule is an amino pentasaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl units linked (1->3) and (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][C@@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@H1][Branch2][Branch1][=C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][=Branch2][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@H1][Ring2][Ring1][=C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][=Branch1][Branch2][O]
InChI: InChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,74-31(21)24(58)16(56)6-46)76-34-26(60)18(8-48)70-37(28(34)62)72-30-20(10-50)69-36(64)23(45-13(3)53)33(30)73-38-29(63)35(27(61)19(9-49)71-38)77-42(40(67)68)5-15(55)22(44-12(2)52)32(75-42)25(59)17(57)7-47/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25+,26-,27-,28+,29+,30+,31+,32+,33+,34-,35-,36+,37-,38-,41-,42-/m0/s1
Topological polar surface area: 569.0
XLogP: -11.3
The molecule is dianion of 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid arising from deprotonation of both carboxy groups. It is a carbohydrate acid anion and a dicarboxylic acid dianion. It is a conjugate base of a 4-(4-deoxy-beta-D-gluc-4-enosyluronic acid)-D-galacturonic acid.
IUPAC name: (2R,3R,4S)-2-[(2S,3R,4R,5R)-2-carboxylato-4,5,6-trihydroxyoxan-3-yl]oxy-3,4-dihydroxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)[O-])O1
SELFIES: [O][=C][Branch1][C][O-1][C][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O-1][O][Ring2][Ring1][Branch1]
InChI: InChI=1S/C12H16O12/c13-2-1-3(9(17)18)22-12(4(2)14)24-7-5(15)6(16)11(21)23-8(7)10(19)20/h1-2,4-8,11-16,21H,(H,17,18)(H,19,20)/p-2/t2-,4+,5+,6+,7+,8-,11?,12-/m0/s1
Topological polar surface area: 209.0
XLogP: -2.3