introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a disaccharide derivative consisting of two D-galactose residues linked (1->4), feruloylated at O-6 of the residue at the non-reducing end.
IUPAC name: [(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2R,3R,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES: COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@H]2O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][S][/C][=C][/C][=Branch1][C][=O][O][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][=C][C][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C22H30O14/c1-32-11-6-9(2-4-10(11)24)3-5-14(25)33-8-13-15(26)16(27)19(30)22(35-13)36-20-12(7-23)34-21(31)18(29)17(20)28/h2-6,12-13,15-24,26-31H,7-8H2,1H3/b5-3+/t12-,13-,15+,16+,17-,18-,19-,20+,21?,22+/m1/s1
Topological polar surface area: 225.0
XLogP: -3.0
The molecule is a pyridopyrimidine that is 5-oxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylic acid substituted at position 2 by a piperazin-1-yl group and at position 8 by an ethyl group. A synthetic broad-spectrum antibacterial, it is used for treatment of gastrointestinal, biliary, and urinary infections. It has a role as an antibacterial drug and a DNA synthesis inhibitor. It is a monocarboxylic acid, an amino acid, a N-arylpiperazine, a pyridopyrimidine and a quinolone antibiotic.
IUPAC name: 8-ethyl-5-oxo-2-piperazin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid
SMILES: CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21
SELFIES: [C][C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][N][=C][Ring1][N][Ring2][Ring1][Ring2]
InChI: InChI=1S/C14H17N5O3/c1-2-18-8-10(13(21)22)11(20)9-7-16-14(17-12(9)18)19-5-3-15-4-6-19/h7-8,15H,2-6H2,1H3,(H,21,22)
Topological polar surface area: 98.7
XLogP: -2.1
The molecule is alpha-Neu5Ac-(2->8)-Neu5Ac in which the configuration at the anomeric carbon atom of the residue at the reducing end is alpha It has a role as an epitope.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](O)(C(=O)O)C[C@H](O)[C@H]2N=C(C)O)(C(=O)O)C[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][C@@][Branch2][Ring2][=Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][O][C@@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N][=C][Branch1][C][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][Ring2][O]
InChI: InChI=1S/C22H36N2O17/c1-7(27)23-13-9(29)3-21(38,19(34)35)40-18(13)16(33)12(6-26)39-22(20(36)37)4-10(30)14(24-8(2)28)17(41-22)15(32)11(31)5-25/h9-18,25-26,29-33,38H,3-6H2,1-2H3,(H,23,27)(H,24,28)(H,34,35)(H,36,37)/t9-,10-,11+,12+,13+,14+,15+,16+,17+,18+,21+,22+/m0/s1
Topological polar surface area: 322.0
XLogP: -5.9
The molecule is a monocarboxylic acid anion that is the conjugate base of perindopril, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a conjugate base of a perindopril.
IUPAC name: (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILES: CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)C(=O)OCC
SELFIES: [C][C][C][C@H1][Branch2][Ring1][=C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][N][C][=Branch1][C][=O][O][C][C]
InChI: InChI=1S/C19H32N2O5/c1-4-8-14(19(25)26-5-2)20-12(3)17(22)21-15-10-7-6-9-13(15)11-16(21)18(23)24/h12-16,20H,4-11H2,1-3H3,(H,23,24)/p-1/t12-,13-,14-,15-,16-/m0/s1
Topological polar surface area: 98.8
XLogP: 1.6
The molecule is a member of the class of azabicycloalkanes that is (2S,5R)-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxamide in which the amino hydrogen at position 6 is replaced by a sulfooxy group. Used (in the form of its sodium salt) in combination with ceftazidime pentahydrate for the treatment of complicated urinary tract infections including pyelonephritis. It has a role as an antibacterial drug, an antimicrobial agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a monocarboxylic acid amide, a member of ureas, an azabicycloalkane and a hydroxylamine O-sulfonic acid. It is a conjugate acid of an avibactam(1-).
IUPAC name: [(2S,5R)-2-carbamoyl-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
SMILES: N=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O
SELFIES: [N][=C][Branch1][C][O][C@@H1][C][C][C@@H1][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O6S/c8-6(11)5-2-1-4-3-9(5)7(12)10(4)16-17(13,14)15/h4-5H,1-3H2,(H2,8,11)(H,13,14,15)/t4-,5+/m1/s1
Topological polar surface area: 139.0
XLogP: -1.8
The molecule is zwitterionic form of O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate arising from transfer of two protons from the phosphate to the guanidino groups; major species at pH 7.3. It is a tautomer of an O-(1->4)-alpha-L-dihydrostreptosylstreptidine 6-phosphate.
IUPAC name: [(1S,2R,3S,4S,5R,6S)-2,4-bis(diaminomethylideneazaniumyl)-5-[(2R,3R,4S,5S)-3,4-dihydroxy-4-(hydroxymethyl)-5-methyloxolan-2-yl]oxy-3,6-dihydroxycyclohexyl] phosphate
SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(=O)(O)O)[C@H](NC(=N)N)[C@@H](O)[C@@H]2NC(=N)N)[C@H](O)[C@@]1(O)CO
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][=Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][O][C@@H1][Ring1][P][N][C][=Branch1][C][=N][N][C@H1][Branch1][C][O][C@@][Ring2][Ring1][N][Branch1][C][O][C][O]
InChI: InChI=1S/C14H29N6O11P/c1-3-14(25,2-21)10(24)11(29-3)30-8-4(19-12(15)16)6(22)5(20-13(17)18)9(7(8)23)31-32(26,27)28/h3-11,21-25H,2H2,1H3,(H4,15,16,19)(H4,17,18,20)(H2,26,27,28)/t3-,4-,5+,6-,7-,8+,9-,10-,11-,14+/m0/s1
Topological polar surface area: 324.0
XLogP: -7.5
The molecule is a carbamate ester that is the methyl ester of 2-(hydroxymethyl)pyrrolidine-1-carboxylic acid. It has a role as a metabolite. It is a member of pyrrolidines, a primary alcohol and a carbamate ester.
IUPAC name: methyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILES: COC(=O)N1CCCC1CO
SELFIES: [C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O]
InChI: InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-3-6(8)5-9/h6,9H,2-5H2,1H3
Topological polar surface area: 49.8
XLogP: 0.0
The molecule is an olefinic fatty acid that is (9E)-octadec-9-enoic acid substituted by hydroxy groups at positions 8, 11 and 12. It has been isolated from Allium fistulosum and Ophiopogon japonicus. It has a role as a plant metabolite and an antifungal agent. It is an olefinic fatty acid and a hydroxy monounsaturated fatty acid.
IUPAC name: (E)-8,11,12-trihydroxyoctadec-9-enoic acid
SMILES: CCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H34O5/c1-2-3-4-8-11-16(20)17(21)14-13-15(19)10-7-5-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+
Topological polar surface area: 98.0
XLogP: 3.1
The molecule is an organic cation that is the conjugate acid of (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol, arising from protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (1R,3S)-3-(adamantan-1-yl)-1-(aminomethyl)-3,4-dihydroisochromene-5,6-diol.
IUPAC name: [(1R,3S)-3-(1-adamantyl)-5,6-dihydroxy-3,4-dihydro-1H-isochromen-1-yl]methylazanium
SMILES: [NH3+]C[C@@H]1O[C@H](C23CC4CC(CC(C4)C2)C3)Cc2c1ccc(O)c2O
SELFIES: [NH3+1][C][C@@H1][O][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][=C][Ring1][S][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/p+1/t11?,12?,13?,17-,18-,20?/m0/s1
Topological polar surface area: 77.3
XLogP: 3.0
The molecule is a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase. It is a thymidine phosphate and a pyrimidine 2'-deoxyribonucleoside 3'-monophosphate. It is a conjugate acid of a thymidine 3'-monophosphate(2-).
IUPAC name: [(2R,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Ring1][#Branch1][C@H1][C][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][N][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
Topological polar surface area: 146.0
XLogP: -2.4
The molecule is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a dihydroxydocosahexaenoate and an omega-hydroxy fatty acid anion. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate.
IUPAC name: (4Z,7Z,10Z,12E,14S,16Z,19Z)-14,22-dihydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILES: O=C([O-])CC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][O]
InChI: InChI=1S/C22H32O4/c23-20-16-12-8-7-10-14-18-21(24)17-13-9-5-3-1-2-4-6-11-15-19-22(25)26/h1-2,5-6,8-14,17,21,23-24H,3-4,7,15-16,18-20H2,(H,25,26)/p-1/b2-1-,9-5-,11-6-,12-8-,14-10-,17-13+/t21-/m1/s1
Topological polar surface area: 80.6
XLogP: 4.5
The molecule is a biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has a role as an antioxidant, a chelator, a plant metabolite, a radiation protective agent and an antibacterial agent. It is a polyphenol and a biflavonoid.
IUPAC name: 3,4,6-trihydroxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-5-one
SMILES: O=c1c(O)cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(O)c12
SELFIES: [O][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][=Branch1][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C@H1][Ring1][N][O][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C@H1][Ring1][N][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring2][Ring2][Branch2][Ring2][Ring1][Branch1]
InChI: InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Topological polar surface area: 218.0
XLogP: 2.4
The molecule is a member of the class of piperidinylimidazoles that is 1-methyl-4-(1-propylimidazol-2-yl)piperidine carrying additional 3,4-dichlorophenyl and 2-(cyclopropylamino)pyrimidin-4-yl substituents at positions 4 and 5 respectively. It has a role as a c-Jun N-terminal kinase inhibitor. It is an aminopyrimidine, a piperidinylimidazole, a dichlorobenzene, a member of cyclopropanes and a tertiary amino compound.
IUPAC name: N-cyclopropyl-4-[5-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-3-propylimidazol-4-yl]pyrimidin-2-amine
SMILES: CCCn1c(C2CCN(C)CC2)nc(-c2ccc(Cl)c(Cl)c2)c1-c1ccnc(NC2CC2)n1
SELFIES: [C][C][C][N][C][Branch1][N][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][Ring1][#Branch2]
InChI: InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)
Topological polar surface area: 58.9
XLogP: 5.2
The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group, while the other has been substituted by a 3-fluoro-4-hydroxyphenyl group, the hydroxy group has been converted to the corresponding 1H-pyrazolo[3,4-d]pyrimidin-4-yl ether. It is an FLT3 (fms-like tyrosine kinase 3)and Wnt/beta-catenin signaling inhibitor. It has a role as a tyrosine kinase inhibitor and a Wnt signalling inhibitor. It is a member of phenylureas, a pyrazolopyrimidine, an aromatic ether, a member of isoxazoles and a member of monofluorobenzenes.
IUPAC name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrazolo[3,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILES: CC(C)(C)c1cc(=NC(O)=Nc2ccc(Oc3ncnc4n[nH]cc34)c(F)c2)[nH]o1
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch2][Ring2][C][=N][C][Branch1][C][O][=N][C][=C][C][=C][Branch1][#C][O][C][=N][C][=N][C][=N][NH1][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][P][NH1][O][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C19H18FN7O3/c1-19(2,3)14-7-15(27-30-14)25-18(28)24-10-4-5-13(12(20)6-10)29-17-11-8-23-26-16(11)21-9-22-17/h4-9H,1-3H3,(H,21,22,23,26)(H2,24,25,27,28)
Topological polar surface area: 131.0
XLogP: 3.2
The molecule is the organic bromide salt that is the bromide salt of cetyltrimethylammonium; one of the components of the topical antiseptic cetrimide. It has a role as a surfactant and a detergent. It is a quaternary ammonium salt and an organic bromide salt. It contains a cetyltrimethylammonium ion.
IUPAC name: hexadecyl(trimethyl)azanium;bromide
SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C].[Br-1]
InChI: InChI=1S/C19H42N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;/h5-19H2,1-4H3;1H/q+1;/p-1
Topological polar surface area: 0.0
The molecule is a member of the juvenile hormone family of compounds that is the methyl ester of farnesoic acid. Found in several species of crustaceans. It has a role as a crustacean metabolite. It is a juvenile hormone, an enoate ester and a fatty acid methyl ester. It derives from a farnesoic acid.
IUPAC name: methyl (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoate
SMILES: COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
InChI: InChI=1S/C16H26O2/c1-13(2)8-6-9-14(3)10-7-11-15(4)12-16(17)18-5/h8,10,12H,6-7,9,11H2,1-5H3/b14-10+,15-12+
Topological polar surface area: 26.3
XLogP: 5.3
The molecule is a hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxyoctacosanoic acid, obtained by deprotonation of the carboxy group. It is a very long-chain fatty acid anion and a (2R)-2-hydroxy fatty acid anion. It is a conjugate base of a (R)-2-hydroxyhexacosanoic acid.
IUPAC name: (2R)-2-hydroxyhexacosanoate
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=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@@H1][Branch1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C26H52O3/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(27)26(28)29/h25,27H,2-24H2,1H3,(H,28,29)/p-1/t25-/m1/s1
Topological polar surface area: 60.4
XLogP: 12.4
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 6 and 7 and a methoxy group at position 3. It has a role as a plant metabolite. It is a member of xanthones, a polyphenol and an aromatic ether.
IUPAC name: 1,6,7-trihydroxy-3-methoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3cc(O)c(O)cc3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O][C][Ring1][=N][=C][Ring2][Ring1][C]
InChI: InChI=1S/C14H10O6/c1-19-6-2-10(17)13-12(3-6)20-11-5-9(16)8(15)4-7(11)14(13)18/h2-5,15-17H,1H3
Topological polar surface area: 96.2
XLogP: 2.4
The molecule is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 5', methyl group at positions 6 and 8 and a beta-D-glucopyranosyloxy residue at position 2'. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against aldose reductase. It has a role as a metabolite and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a beta-D-glucoside.
IUPAC name: (2S)-5,7-dihydroxy-2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-6,8-dimethyl-2,3-dihydrochromen-4-one
SMILES: Cc1c(O)c(C)c2c(c1O)C(=O)C[C@@H](c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2
SELFIES: [C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][C][=Branch1][Branch1][=C][Ring1][Branch2][O][C][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][S][C][=C][C][Branch1][C][O][=C][C][=C][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][O][Ring2][Ring1][N]
InChI: InChI=1S/C23H26O11/c1-8-17(27)9(2)22-16(18(8)28)12(26)6-14(32-22)11-5-10(25)3-4-13(11)33-23-21(31)20(30)19(29)15(7-24)34-23/h3-5,14-15,19-21,23-25,27-31H,6-7H2,1-2H3/t14-,15+,19+,20-,21+,23+/m0/s1
Topological polar surface area: 186.0
XLogP: 1.0
The molecule is a lignan isolated from the leaves of Piper sanguineispicum. It has a role as a plant metabolite. It is a lignan, a gamma-lactone and a member of benzodioxoles.
IUPAC name: [(S)-[(3R,4S)-4-(1,3-benzodioxole-5-carbonyl)-5-oxooxolan-3-yl]-(3,4-dimethoxyphenyl)methyl] acetate
SMILES: COc1ccc([C@@H](OC(C)=O)[C@H]2COC(=O)[C@@H]2C(=O)c2ccc3c(c2)OCO3)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][C][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][N][O][C]
InChI: InChI=1S/C23H22O9/c1-12(24)32-22(14-5-6-16(27-2)18(9-14)28-3)15-10-29-23(26)20(15)21(25)13-4-7-17-19(8-13)31-11-30-17/h4-9,15,20,22H,10-11H2,1-3H3/t15-,20-,22+/m0/s1
Topological polar surface area: 107.0
XLogP: 2.9
The molecule is a glycophytoceramide that consists of phytosphingosine having a 6-acetamido-6-deoxy-alpha-D-galactosyl attached at the O-1 position via a glycosidic linkage and a (Z)-tetracos-15-enoyl group attached to the nitrogen. It has a role as a ceramide allergen. It derives from an alpha-D-galactose.
IUPAC name: (Z)-N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(acetamidomethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CN=C(C)O)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
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][Branch1][C][O][=N][C@@H1][Branch2][Ring1][O][C][O][C@H1][O][C@H1][Branch1][Branch2][C][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=N][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C50H96N2O9/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-45(55)52-42(40-60-50-49(59)48(58)47(57)44(61-50)39-51-41(3)53)46(56)43(54)37-35-33-31-29-27-17-15-13-11-9-7-5-2/h18-19,42-44,46-50,54,56-59H,4-17,20-40H2,1-3H3,(H,51,53)(H,52,55)/b19-18-/t42-,43+,44+,46-,47-,48-,49+,50-/m0/s1
Topological polar surface area: 178.0
XLogP: 14.0
The molecule is a polyprenol diphosphate compound having sixteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.
IUPAC name: [(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E,42E,46E,50E,54E,58E)-3,7,11,15,19,23,27,31,35,39,43,47,51,55,59,63-hexadecamethyltetrahexaconta-2,6,10,14,18,22,26,30,34,38,42,46,50,54,58,62-hexadecaenyl] phosphono hydrogen phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/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][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][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][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][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/C80H132O7P2/c1-65(2)33-18-34-66(3)35-19-36-67(4)37-20-38-68(5)39-21-40-69(6)41-22-42-70(7)43-23-44-71(8)45-24-46-72(9)47-25-48-73(10)49-26-50-74(11)51-27-52-75(12)53-28-54-76(13)55-29-56-77(14)57-30-58-78(15)59-31-60-79(16)61-32-62-80(17)63-64-86-89(84,85)87-88(81,82)83/h33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63H,18-32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64H2,1-17H3,(H,84,85)(H2,81,82,83)/b66-35+,67-37+,68-39+,69-41+,70-43+,71-45+,72-47+,73-49+,74-51+,75-53+,76-55+,77-57+,78-59+,79-61+,80-63+
Topological polar surface area: 113.0
XLogP: 26.7
The molecule is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring1][#Branch2][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][Branch1][C][O][O][C@@H1][Ring1][N][C][O][O][C@H1][Branch1][Ring1][C][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][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C22H38N2O16/c1-6(28)23-11-14(31)18(9(4-26)36-20(11)35)39-21-12(24-7(2)29)15(32)19(10(5-27)38-21)40-22-17(34)16(33)13(30)8(3-25)37-22/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14-,15-,16+,17-,18-,19-,20?,21+,22+/m1/s1
Topological polar surface area: 286.0
XLogP: -6.9
The molecule is a diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has a role as a hapten and an allergen. It derives from a hydride of a diphenylmethane.
IUPAC name: 1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
SMILES: O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1
SELFIES: [O][=C][=N][C][=C][C][=C][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][N][=C][=O][C][=C][Ring1][=Branch2][C][=C][Ring1][S]
InChI: InChI=1S/C15H10N2O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19/h1-8H,9H2
Topological polar surface area: 58.9
XLogP: 5.4