introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sesquiterpene lactone that is decahydroazuleno[6,5-b]furan-2,5-dione substituted by methyl groups at positions 4a and 8 and a methylidene group at position 3. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite, a plant metabolite and an anti-inflammatory agent. It is a cyclic ketone, a sesquiterpene lactone, a gamma-lactone and an organic heterotricyclic compound.
IUPAC name: (3aS,5R,5aS,8aS,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILES: C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring1][P][Ring1][=N]
InChI: InChI=1S/C15H20O3/c1-8-6-12-10(9(2)14(17)18-12)7-15(3)11(8)4-5-13(15)16/h8,10-12H,2,4-7H2,1,3H3/t8-,10-,11+,12+,15+/m1/s1
Topological polar surface area: 43.4
XLogP: 2.1
The molecule is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by a hydroxy group at position 3, a hydroxyisopropyl group at position 2, a carboxy group at position 5 and a prenyl group at position 7 (the 2S,3S stereoisomer). Isolated from the rhizomes of Atractylodes lancea, it exhibits cytotoxicity against cancer cell lines HCT-116 and MKN-45. It has a role as a metabolite and an antineoplastic agent. It is a member of 1-benzofurans, a hydroxy monocarboxylic acid, a secondary alcohol and a tertiary alcohol.
IUPAC name: (2S,3S)-3-hydroxy-2-(2-hydroxypropan-2-yl)-7-(3-methylbut-2-enyl)-2,3-dihydro-1-benzofuran-5-carboxylic acid
SMILES: CC(C)=CCc1cc(C(=O)O)cc2c1O[C@H](C(C)(C)O)[C@H]2O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C17H22O5/c1-9(2)5-6-10-7-11(16(19)20)8-12-13(18)15(17(3,4)21)22-14(10)12/h5,7-8,13,15,18,21H,6H2,1-4H3,(H,19,20)/t13-,15-/m0/s1
Topological polar surface area: 87.0
XLogP: 2.8
The molecule is a carbohydrate acid derivative that consists of D-glucuronic acid having an N-acetyl-alpha-D-glucosaminyl residue attached at position 4. An intermediate glycan in the degradation of heparan sulfate. It is a carbohydrate acid derivative, an amino disaccharide and a glucosamine oligosaccharide.
IUPAC name: (2S,3S,4R,5R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6-trihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2C(=O)O)O[C@H](CO)[C@@H](O)[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][C][O][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][=Branch1][C][=O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C14H23NO12/c1-3(17)15-5-7(19)6(18)4(2-16)25-14(5)27-10-8(20)9(21)13(24)26-11(10)12(22)23/h4-11,13-14,16,18-21,24H,2H2,1H3,(H,15,17)(H,22,23)/t4-,5-,6-,7-,8-,9-,10+,11+,13?,14-/m1/s1
Topological polar surface area: 216.0
XLogP: -4.5
The molecule is the dicarboxylic acid monoamide resulting from the formal condensation of aryl amino group of N-phenyl-1-(2-phenylethyl)piperidin-4-amine with succinic acid. It is a member of piperidines, a monocarboxylic acid and a dicarboxylic acid monoamide. It derives from a succinic acid.
IUPAC name: 4-oxo-4-(N-[1-(2-phenylethyl)piperidin-4-yl]anilino)butanoic acid
SMILES: O=C(O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
SELFIES: [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C]
InChI: InChI=1S/C23H28N2O3/c26-22(11-12-23(27)28)25(20-9-5-2-6-10-20)21-14-17-24(18-15-21)16-13-19-7-3-1-4-8-19/h1-10,21H,11-18H2,(H,27,28)
Topological polar surface area: 60.8
XLogP: 0.7
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the phosphatidyl acyl groups at postions 1 and 2 are specified as heptadecanoyl and palmitoyl respectively. It derives from a heptadecanoic acid and a hexadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-palmitoyl-sn-glycero-3-phosphate(2-).
IUPAC name: [(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] heptadecanoate
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/t34-/m1/s1
Topological polar surface area: 119.0
XLogP: 13.5
The molecule is a beta-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->3) and (1->4). It is a beta-D-glucoside and a trisaccharide derivative.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-(2-aminoethoxy)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES: NCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring2][=N][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][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][Ring1][=Branch1][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C20H35NO17/c21-1-2-33-18-11(28)9(26)14(6(4-23)35-18)36-20-13(30)15(12(29)16(38-20)17(31)32)37-19-10(27)8(25)7(24)5(3-22)34-19/h5-16,18-20,22-30H,1-4,21H2,(H,31,32)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16+,18-,19+,20-/m1/s1
Topological polar surface area: 301.0
XLogP: -8.8
The molecule is a steroid glucuronide anion that is the conjugate base of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)CC[C@@H]12
SELFIES: [C][C@][C][C][C][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@@H1][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
InChI: InChI=1S/C25H38O8/c1-24-9-7-13(26)11-12(24)3-4-14-15-5-6-17(25(15,2)10-8-16(14)24)32-23-20(29)18(27)19(28)21(33-23)22(30)31/h12,14-21,23,27-29H,3-11H2,1-2H3,(H,30,31)/p-1/t12-,14-,15-,16-,17-,18-,19-,20+,21-,23+,24-,25-/m0/s1
Topological polar surface area: 136.0
XLogP: 3.0
The molecule is an L-alpha-amino acid zwitterion obtained from L-2-aminohexanoic acid by transfer of a proton from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a L-norleucine.
IUPAC name: (2S)-2-azaniumylhexanoate
SMILES: CCCC[C@H](N)C(=O)O
SELFIES: [C][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Topological polar surface area: 67.8
XLogP: -0.9
The molecule is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has a role as a platelet aggregation inhibitor, an anticoagulant and a P2Y12 receptor antagonist. It is a thienopyridine, a member of monochlorobenzenes and a methyl ester. It derives from a ticlopidine.
IUPAC name: methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate
SMILES: COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
SELFIES: [C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2]
InChI: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
Topological polar surface area: 57.8
XLogP: 3.8
The molecule is a sesquiterpene lactone that is 3a,4,4a,5,6,7,7a,9a-octahydroazuleno[6,5-b]furan-2(3H)-one substituted by a hydroxy group at position 5, methyl groups at positions 5 and 8, a methylidene group at position 3 and an acetoxy group at position 4. It has been isolated from the aerial parts of Inula hupehensis. It has a role as a metabolite and a plant metabolite. It is a sesquiterpene lactone, a gamma-lactone, an acetate ester, an organic heterotricyclic compound and a tertiary alcohol.
IUPAC name: [(3aS,5aS,8R,8aS,9S,9aR)-8-hydroxy-5,8-dimethyl-1-methylidene-2-oxo-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan-9-yl] acetate
SMILES: C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](OC(C)=O)[C@H]12
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C][=C][Branch1][C][C][C@H1][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Ring2][Ring1][Branch1][Ring1][P]
InChI: InChI=1S/C17H22O5/c1-8-7-12-13(9(2)16(19)22-12)15(21-10(3)18)14-11(8)5-6-17(14,4)20/h7,11-15,20H,2,5-6H2,1,3-4H3/t11-,12+,13-,14+,15+,17-/m1/s1
Topological polar surface area: 72.8
XLogP: 1.2
The molecule is a diarylheptanoid that is (6E)-6-heptene substituted by an acetoxy group at position 3, a 3,4-dihydroxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7 (the 3R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, an acetate ester and a member of catechols.
IUPAC name: [(E,3R)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-6-en-3-yl] acetate
SMILES: CC(=O)O[C@H](CC/C=C/c1ccc(O)cc1)CCc1ccc(O)c(O)c1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][Branch1][S][C][C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C21H24O5/c1-15(22)26-19(12-8-17-9-13-20(24)21(25)14-17)5-3-2-4-16-6-10-18(23)11-7-16/h2,4,6-7,9-11,13-14,19,23-25H,3,5,8,12H2,1H3/b4-2+/t19-/m1/s1
Topological polar surface area: 87.0
XLogP: 4.4
The molecule is a quercetin O-glycoside in which the hydroxy hydrogen at position 3 of quercetin has been replaced by a gentiotriosyl group. It has a role as a Brassica napus metabolite. It is a quercetin O-glycoside, a tetrahydroxyflavone and a trisaccharide derivative.
IUPAC name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
SELFIES: [O][=C][C][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][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][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring2][Branch1][=Branch1][Ring1][Branch2]
InChI: InChI=1S/C33H40O22/c34-6-15-19(39)23(43)26(46)31(52-15)49-7-16-20(40)24(44)27(47)32(53-16)50-8-17-21(41)25(45)28(48)33(54-17)55-30-22(42)18-13(38)4-10(35)5-14(18)51-29(30)9-1-2-11(36)12(37)3-9/h1-5,15-17,19-21,23-28,31-41,43-48H,6-8H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
Topological polar surface area: 365.0
XLogP: -3.9
The molecule is a member of the class of quinolines that acts as a receptor tyrosine kinase inhibitor and apoptosis inducer with potential for use in treatment of leukemia and colorectal cancer. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor, an apoptosis inducer and an antineoplastic agent. It is a member of quinolines, a member of thioureas, an aromatic ether and a member of benzamides.
IUPAC name: N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamothioyl]-2-methylbenzamide
SMILES: COc1cc2nccc(Oc3ccc(NC(=S)N=C(O)c4ccccc4C)cc3)c2cc1OC
SELFIES: [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C]
InChI: InChI=1S/C26H23N3O4S/c1-16-6-4-5-7-19(16)25(30)29-26(34)28-17-8-10-18(11-9-17)33-22-12-13-27-21-15-24(32-3)23(31-2)14-20(21)22/h4-15H,1-3H3,(H2,28,29,30,34)
Topological polar surface area: 114.0
XLogP: 5.6
The molecule is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol in which the 2-acyl group is specified as (5Z,8Z,11Z,14Z)-icosatetraenoyl (arachidonyl). It has a role as a mouse metabolite. It is a 1-hexadecanoyl-2-acyl-sn-glycero-3-phospho-1D-myo-inositol and a phosphatidylinositol(16:0/20:4). It is a conjugate acid of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phospho-D-myo-inositol(1-).
IUPAC name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
Topological polar surface area: 210.0
XLogP: 9.4
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of ascr#10. The conjugate base of ascr#10 and the major species at pH 7.3. It is a conjugate base of an ascr#10.
IUPAC name: (8R)-8-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxynonanoate
SMILES: C[C@H](CCCCCCC(=O)[O-])O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O
SELFIES: [C][C@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O-1][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H28O6/c1-10(7-5-3-4-6-8-14(18)19)20-15-13(17)9-12(16)11(2)21-15/h10-13,15-17H,3-9H2,1-2H3,(H,18,19)/p-1/t10-,11+,12-,13-,15-/m1/s1
Topological polar surface area: 99.0
XLogP: 2.2
The molecule is a very long-chain hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (S)-3-hydroxyhexacosanoic acid. It has a role as a Saccharomyces cerevisiae metabolite. It is a very long-chain fatty acyl-CoA and a hydroxy fatty acyl-CoA. It derives from a (S)-3-hydroxyhexacosanoic acid.
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (3S)-3-hydroxyhexacosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCCC[C@H](O)CC(=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][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][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C47H86N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-35(55)30-38(57)76-29-28-49-37(56)26-27-50-45(60)42(59)47(2,3)32-69-75(66,67)72-74(64,65)68-31-36-41(71-73(61,62)63)40(58)46(70-36)54-34-53-39-43(48)51-33-52-44(39)54/h33-36,40-42,46,55,58-59H,4-32H2,1-3H3,(H,49,56)(H,50,60)(H,64,65)(H,66,67)(H2,48,51,52)(H2,61,62,63)/t35-,36+,40+,41+,42-,46+/m0/s1
Topological polar surface area: 409.0
XLogP: 5.8
The molecule is an amino sugar phosphate that is the 6-O-phosphate of 3-amino-3-deoxy-D-glucopyranose. It derives from a 3-amino-3-deoxy-D-glucopyranose. It is a conjugate acid of a 3-amino-3-deoxy-6-O-phosphono-D-glucopyranose(1-).
IUPAC name: [(2R,3S,4S,5R)-4-amino-3,5,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
SMILES: N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O
SELFIES: [N][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C6H14NO8P/c7-3-4(8)2(1-14-16(11,12)13)15-6(10)5(3)9/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3+,4-,5-,6?/m1/s1
Topological polar surface area: 163.0
XLogP: -6.8
The molecule is a cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has a role as a fluorochrome. It is a member of quinolines and a quinolinium ion.
IUPAC name: (4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
SMILES: CCN1C=CC(=CC=Cc2cc[n+](CC)c3ccccc23)c2ccccc21
SELFIES: [C][C][N][C][=C][C][=Branch2][Ring1][=Branch1][=C][C][=C][C][=C][C][=N+1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C25H25N2/c1-3-26-18-16-20(22-12-5-7-14-24(22)26)10-9-11-21-17-19-27(4-2)25-15-8-6-13-23(21)25/h5-19H,3-4H2,1-2H3/q+1
Topological polar surface area: 7.1
XLogP: 5.8
The molecule is the (5S)- (active) enantiomer of zopiclone. Unlike almost all other hypnotic sedatives, which are approved only for the relief of short-term (6-8 weeks) insomnia, eszopiclone is approved by the U.S. Food and Drug Administration for long-term use. It has a role as a sedative and a central nervous system depressant. It is an enantiomer of a (5R)-zopiclone.
IUPAC name: [(7S)-6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate
SMILES: CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@H1][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3/t16-/m0/s1
Topological polar surface area: 91.8
XLogP: 0.5
The molecule is a tricarboxylic acid that is citric acid in which the pro-R carboxy group has been esterified with the primary hydroxy group of 2-hydroxy-1-{(2S)-1-[(2-hydroxyethyl)amino]-1-oxopropan-2-yl}-5-oxoproline. It is a siderophore isolated from bacteria closely associated or symbiotic with toxic, bloom-forming dinoflagellates. It has a role as a siderophore and a marine metabolite. It is a tertiary alcohol, a member of pyrrolidin-2-ones, a tricarboxylic acid, a carboxylic ester and a N-acyl hemiaminal. It derives from a citric acid. It is a conjugate acid of a vibrioferrin(3-).
IUPAC name: (2R)-2-[2-[2-[[(2S)-2-(2-carboxy-2-hydroxy-5-oxopyrrolidin-1-yl)propanoyl]amino]ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILES: C[C@@H](C(O)=NCCOC(=O)C[C@](O)(CC(=O)O)C(=O)O)N1C(=O)CCC1(O)C(=O)O
SELFIES: [C][C@@H1][Branch2][Ring1][#C][C][Branch1][C][O][=N][C][C][O][C][=Branch1][C][=O][C][C@][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16?/m0/s1
Topological polar surface area: 228.0
XLogP: -3.5
The molecule is a carboxylic ester-lactam secreted by Mycobacterium tuberculosis which is both lipid- and water-soluble and acts as a siderophore. It has a role as a siderophore. It is a lactam, a member of 1,3-oxazoles, a cyclic hydroxamic acid and a methyl ester.
IUPAC name: methyl 7-[hydroxy-[6-[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl]oxy-5-[[2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazole-4-carbonyl]amino]-6-oxohexyl]amino]-7-oxoheptanoate
SMILES: COC(=O)CCCCCC(=O)N(O)CCCCC(N=C(O)C1COC(c2ccccc2O)=N1)C(=O)OC(C)CC(O)=NC1CCCCN(O)C1=O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][O][C][C][C][C][C][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C][C][O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][C][O][=N][C][C][C][C][C][N][Branch1][C][O][C][Ring1][Branch2][=O]
InChI: InChI=1S/C34H49N5O12/c1-22(20-28(41)35-24-13-8-11-19-39(48)33(24)45)51-34(46)25(14-9-10-18-38(47)29(42)16-4-3-5-17-30(43)49-2)36-31(44)26-21-50-32(37-26)23-12-6-7-15-27(23)40/h6-7,12,15,22,24-26,40,47-48H,3-5,8-11,13-14,16-21H2,1-2H3,(H,35,41)(H,36,44)
Topological polar surface area: 234.0
XLogP: 1.3
The molecule is a member of the class of hydroxyindoles that is 1H-indole substituted by a hydroxy group at position 3. It is a member of hydroxyindoles and a heteroaryl hydroxy compound.
IUPAC name: 1H-indol-3-ol
SMILES: Oc1c[nH]c2ccccc12
SELFIES: [O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H
Topological polar surface area: 36.0
XLogP: 2.2
The molecule is a hopanoid that is hopane substituted by a hydroxy group at position 22. It has a role as a plant metabolite. It is a hopanoid, a pentacyclic triterpenoid and a tertiary alcohol.
IUPAC name: 2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propan-2-ol
SMILES: CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@H1][C][C][C@@H1][C@@][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][=Branch2][C][C][C@@][Ring1][=N][Branch1][C][C][C@][Ring2][Ring1][C][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][O][Ring2][Ring1][Branch2]
InChI: InChI=1S/C30H52O/c1-25(2)15-9-16-28(6)22(25)14-19-30(8)24(28)11-10-23-27(5)17-12-20(26(3,4)31)21(27)13-18-29(23,30)7/h20-24,31H,9-19H2,1-8H3/t20-,21-,22-,23+,24+,27-,28-,29+,30+/m0/s1
Topological polar surface area: 20.2
XLogP: 9.9