introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a cholestanoid obtained by formal condensation of the carboxy group of (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid with the amino group of taurine. It has a role as a human xenobiotic metabolite. It is a cholestanoid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a monocarboxylic acid amide and an organosulfonic acid. It derives from a (25R)-3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic acid and a taurine.
IUPAC name: 2-[[(2R,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoyl]amino]ethanesulfonic acid
SMILES: C[C@H](CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=NCCS(=O)(=O)O
SELFIES: [C][C@H1][Branch2][Ring2][N][C][C][C][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C][C@][Ring2][Ring1][Ring2][Ring1][P][C][C][Branch1][C][O][=N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C29H51NO6S/c1-18(6-5-7-19(2)27(33)30-14-15-37(34,35)36)22-8-9-23-26-24(11-13-29(22,23)4)28(3)12-10-21(31)16-20(28)17-25(26)32/h18-26,31-32H,5-17H2,1-4H3,(H,30,33)(H,34,35,36)/t18-,19-,20+,21-,22-,23+,24+,25-,26+,28+,29-/m1/s1
Topological polar surface area: 132.0
XLogP: 5.2
The molecule is an organic heterobicyclic compound that is 2,5-dihydro-1-benzoxepine-7-carboxylic acid substituted by a (3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl group at position 3. It is isolated from the Fijian red alga Callophycus serratus and exhibits antibacterial, antimalarial and anticancer activities. It has a role as a metabolite, an antibacterial agent, an antimalarial and an antineoplastic agent. It is a member of benzoic acids, a cyclic ether, a diterpenoid and an organic heterobicyclic compound.
IUPAC name: 3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,5-dihydro-1-benzoxepine-7-carboxylic acid
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1=CCc2cc(C(=O)O)ccc2OC1
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C][=C][C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][O][C][Ring1][=C]
InChI: InChI=1S/C27H36O3/c1-20(2)8-5-9-21(3)10-6-11-22(4)12-7-13-23-14-15-24-18-25(27(28)29)16-17-26(24)30-19-23/h8,10,12,14,16-18H,5-7,9,11,13,15,19H2,1-4H3,(H,28,29)/b21-10+,22-12+
Topological polar surface area: 46.5
XLogP: 7.6
The molecule is an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (11E,13Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of an (11E,13Z)-octadecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(11E,13Z)-octadeca-11,13-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCC/C=C\C=C\CCCCCCCCCC(=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][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h7-10,26-28,32-34,38,49-50H,4-6,11-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b8-7-,10-9+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.1
The molecule is a pyrimidine 2'-deoxyribonucleoside having 5-(4,5-dihydroxypentyl)uracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a 2'-deoxyuridine.
IUPAC name: 5-(4,5-dihydroxypentyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)c(CCCC(O)CO)cn1[C@H]1C[C@H](O)[C@@H](CO)O1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][#Branch2][C][C][C][C][Branch1][C][O][C][O][=C][N][Ring1][=C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2]
InChI: InChI=1S/C14H22N2O7/c17-6-9(19)3-1-2-8-5-16(14(22)15-13(8)21)12-4-10(20)11(7-18)23-12/h5,9-12,17-20H,1-4,6-7H2,(H,15,21,22)/t9?,10-,11+,12+/m0/s1
Topological polar surface area: 140.0
XLogP: -1.9
The molecule is a cationic C1 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is a quinolinium ion, a benzothiazolium ion and a cyanine dye.
IUPAC name: trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
SMILES: C[n+]1c(C=C2C=CN(CCC[N+](C)(C)C)c3ccccc32)sc2ccccc21
SELFIES: [C][N+1][=C][Branch2][Ring1][=N][C][=C][C][=C][N][Branch1][N][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C24H29N3S/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21/h5-8,10-14,16,18H,9,15,17H2,1-4H3/q+2
Topological polar surface area: 32.4
XLogP: 5.1
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a 2-furoate ester, an acetate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.
IUPAC name: [(1S,3R,17S,18R,19R,20R,21S,22R,23R,24R,25S)-18,19,21-triacetyloxy-20-(acetyloxymethyl)-24-(furan-2-carbonyloxy)-25-hydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] pyridine-3-carboxylate
SMILES: CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(=O)c3cccnc3)[C@@H]3[C@@H](OC(=O)c4ccco4)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@@][Ring2][Ring1][O][O][C@@][Ring1][=N][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Ring2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][=Branch1][O][C][Branch1][C][C][=O][C@][Ring2][Ring1][P][Branch1][C][C][O]
InChI: InChI=1S/C45H48N2O19/c1-21-22(2)38(52)65-35-33(60-24(4)49)37(62-26(6)51)44(20-58-23(3)48)36(61-25(5)50)32(63-39(53)27-12-9-15-46-18-27)30-34(64-41(55)29-14-11-17-57-29)45(44,43(35,8)56)66-42(30,7)19-59-40(54)28-13-10-16-47-31(21)28/h9-18,21-22,30,32-37,56H,19-20H2,1-8H3/t21?,22?,30-,32-,33+,34-,35+,36-,37+,42+,43+,44-,45+/m1/s1
Topological polar surface area: 279.0
XLogP: 2.1
The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2S,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2R,3S)-2,3-dihydro-3-hydroxyanthranilic acid.
IUPAC name: (5S,6R)-6-azaniumyl-5-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILES: N[C@@H]1C(C(=O)O)=CC=C[C@@H]1O
SELFIES: [N][C@@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6+/m0/s1
Topological polar surface area: 88.0
XLogP: -2.1
The molecule is a tertiary alcohol that consists of propan-1-ol substituted by a cyclohexyl and a phenyl group at position 1 and a pyrrolidin-1-yl group at position 3. It has a role as a muscarinic antagonist, an antiparkinson drug and an antidyskinesia agent. It is a tertiary alcohol and a member of pyrrolidines.
IUPAC name: 1-cyclohexyl-1-phenyl-3-pyrrolidin-1-ylpropan-1-ol
SMILES: OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
SELFIES: [O][C][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
InChI: InChI=1S/C19H29NO/c21-19(17-9-3-1-4-10-17,18-11-5-2-6-12-18)13-16-20-14-7-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2
Topological polar surface area: 23.5
XLogP: 4.1
The molecule is a hydroxybutyric acid that is butyric acid substituted by hydroxy groups at positions 2, 2 and 4. It has a role as a metabolite. It is a triol and a hydroxybutyric acid. It derives from a butyric acid.
IUPAC name: 2,2,4-trihydroxybutanoic acid
SMILES: O=C(O)C(O)(O)CCO
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][Branch1][C][O][C][C][O]
InChI: InChI=1S/C4H8O5/c5-2-1-4(8,9)3(6)7/h5,8-9H,1-2H2,(H,6,7)
Topological polar surface area: 98.0
XLogP: -1.9
The molecule is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antimalarial, an antineoplastic agent and an antitubercular agent. It is an acetate ester, a biaryl, a member of phenols and a member of xanthones.
IUPAC name: [(3R,4R,4aR)-7-[(5R,6R,10aR)-5-acetyloxy-10a-(acetyloxymethyl)-1,9-dihydroxy-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-4-yl]-4-acetyloxy-8,9-dihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthen-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@]12Oc3ccc(-c4ccc(O)c5c4O[C@@]4(COC(C)=O)C(=C5O)C(=O)C[C@@H](C)[C@H]4OC(C)=O)c(O)c3C(O)=C1C(=O)C[C@@H](C)[C@H]2OC(C)=O
SELFIES: [C][C][=Branch1][C][=O][O][C][C@][O][C][=C][C][=C][Branch2][Ring2][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C@@][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C][=Branch1][Branch1][=C][Ring1][O][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@H1][Ring1][#C][O][C][Branch1][C][C][=O][C][Branch1][C][O][=C][Ring2][Ring2][C][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C@H1][Ring2][Ring2][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C38H38O16/c1-15-11-25(45)30-33(48)28-26(53-37(30,13-49-17(3)39)35(15)51-19(5)41)10-8-21(31(28)46)22-7-9-23(43)27-32(47)29-24(44)12-16(2)36(52-20(6)42)38(29,54-34(22)27)14-50-18(4)40/h7-10,15-16,35-36,43,46-48H,11-14H2,1-6H3/t15-,16-,35-,36-,37+,38+/m1/s1
Topological polar surface area: 239.0
XLogP: 2.7
The molecule is a sulfonamide in which the nitrogen carries methyl and 2-[4-(ethoxycarbonyl)piperazin-1-yl]-2-oxoethyl substituents and the sulfonyl a 4-chlorophenyl group. It is a sulfonamide and a carbamate ester.
IUPAC name: ethyl 4-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperazine-1-carboxylate
SMILES: CCOC(=O)N1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)CC1
SELFIES: [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C16H22ClN3O5S/c1-3-25-16(22)20-10-8-19(9-11-20)15(21)12-18(2)26(23,24)14-6-4-13(17)5-7-14/h4-7H,3,8-12H2,1-2H3
Topological polar surface area: 95.6
XLogP: 1.3
The molecule is a phenolate anion obtained by deprotonation of one of the two ortho-hydroxy groups of 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2',4,4',6'-tetrahydroxychalcone 4'-O-beta-D-glucoside.
IUPAC name: 3-hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenolate
SMILES: O=C(/C=C/c1ccc([O-])cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
SELFIES: [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=C][Branch1][C][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][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-12-7-14(25)17(15(26)8-12)13(24)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-23,25-29H,9H2/p-1/b6-3+/t16-,18-,19+,20-,21-/m1/s1
Topological polar surface area: 180.0
XLogP: 2.0
The molecule is an amino trisaccharide consisting of an N-acetyl-D-glucosamine flanked by two D-galactose residues in a linear sequence with (1->4) and (1->4) linkages. It is an amino trisaccharide and a glucosamine oligosaccharide.
IUPAC name: N-[(2R,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
SMILES: CC(O)=N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@H]2O)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][Branch1][O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][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][Ring1][S][O]
InChI: InChI=1S/C20H35NO16/c1-5(24)21-9-12(27)17(37-20-16(31)14(29)10(25)6(2-22)35-20)7(3-23)36-19(9)33-4-8-11(26)13(28)15(30)18(32)34-8/h6-20,22-23,25-32H,2-4H2,1H3,(H,21,24)/t6-,7-,8-,9-,10+,11+,12-,13+,14+,15-,16-,17-,18?,19-,20+/m1/s1
Topological polar surface area: 278.0
XLogP: -6.9
The molecule is a member of the class of quinazolines that is 4,6-diaminoquinazoine in which the one of the hydrogens attached to the amino group at position 4 has been replaced by a m-bromophenyl group while one of the hydrogens attached to the amino group at position 6 has been replaced by a but-2-ynoyl group. It has a role as an epidermal growth factor receptor antagonist, an antineoplastic agent and an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is a member of quinazolines, a ynamide, a member of bromobenzenes and a secondary carboxamide.
IUPAC name: N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
SMILES: CC#CC(O)=Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
SELFIES: [C][C][#C][C][Branch1][C][O][=N][C][=C][C][=C][N][=C][N][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
Topological polar surface area: 66.9
XLogP: 4.3
The molecule is a cationic sphingoid that is the conjugate acid of 15-methylhexadecasphinganine, obtained by protonation of the amino group; major species at pH 7.3. It is a conjugate acid of a 15-methylhexadecasphinganine.
IUPAC name: [(2S,3R)-1,3-dihydroxy-15-methylhexadecan-2-yl]azanium
SMILES: CC(C)CCCCCCCCCCC[C@@H](O)[C@@H]([NH3+])CO
SELFIES: [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C][O]
InChI: InChI=1S/C17H37NO2/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(20)16(18)14-19/h15-17,19-20H,3-14,18H2,1-2H3/p+1/t16-,17+/m0/s1
Topological polar surface area: 68.1
XLogP: 5.0
The molecule is an organic heterotetracyclic compound that is 6H-6,12-epoxydibenzo[b,f]oxocin-11(12H)-one substituted by hydroxy groups at positions 4, 7 and 8, a hydroxymethyl group position 1, methyl groups at positions 6 and 12 and methoxy groups at positions 3 and 9. It is isolated as a racemate from Unidentified fungi (New mexico) and has been shown to exhibit inhibitory activity against HIV-1 integrase. It has a role as a metabolite and a HIV-1 integrase inhibitor. It is an aromatic ether, a bridged compound, a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound, a polyphenol and a primary alcohol.
IUPAC name: 6,11,12-trihydroxy-3-(hydroxymethyl)-5,13-dimethoxy-1,9-dimethyl-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaen-16-one
SMILES: COc1cc2c(c(O)c1O)C1(C)Oc3c(O)c(OC)cc(CO)c3C(C)(O1)C2=O
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][Branch1][C][C][O][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][O][C][Branch1][C][C][Branch1][Ring2][O][Ring1][P][C][Ring2][Ring1][Branch2][=O]
InChI: InChI=1S/C20H20O9/c1-19-12-8(7-21)5-10(26-3)15(23)17(12)28-20(2,29-19)13-9(18(19)25)6-11(27-4)14(22)16(13)24/h5-6,21-24H,7H2,1-4H3
Topological polar surface area: 135.0
XLogP: 1.1
The molecule is a tripeptide composed of L-threonine, L-alanine, and L-aspartic acid joined by peptide linkages. It has a role as a metabolite. It derives from a L-threonine, a L-alanine and a L-aspartic acid.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]butanedioic acid
SMILES: C[C@H](N=C(O)[C@@H](N)[C@@H](C)O)C(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C@H1][Branch1][#C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][O][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H19N3O7/c1-4(13-10(19)8(12)5(2)15)9(18)14-6(11(20)21)3-7(16)17/h4-6,8,15H,3,12H2,1-2H3,(H,13,19)(H,14,18)(H,16,17)(H,20,21)/t4-,5+,6-,8-/m0/s1
Topological polar surface area: 179.0
XLogP: -5.0
The molecule is a derivative of folic acid in which the pteridine ring is fully reduced; it is the parent compound of a variety of coenzymes that serve as carriers of one-carbon groups in metabolic reactions. It has a role as a cofactor. It is a conjugate acid of a (6S)-5,6,7,8-tetrahydrofolate(2-).
IUPAC name: (2S)-2-[[4-[[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pteridin-6-yl]methylamino]benzoyl]amino]pentanedioic acid
SMILES: N=c1nc(O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C@H1][Branch2][Ring2][Ring1][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][N][Ring2][Ring1][O]
InChI: InChI=1S/C19H23N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,11-12,21,23H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H4,20,22,25,26,30)/t11-,12-/m0/s1
Topological polar surface area: 207.0
XLogP: -0.6
The molecule is a member of 1,3-thiazoles, a sulfonamide and a member of guanidines. It has a role as an anti-ulcer drug, a H2-receptor antagonist and a P450 inhibitor.
IUPAC name: 3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILES: N=C(N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1
SELFIES: [N][=C][Branch1][C][N][N][C][=N][C][Branch2][Ring1][C][C][S][C][C][C][=Branch1][C][=N][N][S][Branch1][C][N][=Branch1][C][=O][=O][=C][S][Ring1][S]
InChI: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
Topological polar surface area: 238.0
XLogP: -0.6
The molecule is a homocysteine that has L configuration. It has a role as a mouse metabolite. It is a homocysteine and a serine family amino acid. It is a conjugate acid of a L-homocysteinate. It is a tautomer of a L-homocysteine zwitterion.
IUPAC name: (2S)-2-amino-4-sulfanylbutanoic acid
SMILES: N[C@@H](CCS)C(=O)O
SELFIES: [N][C@@H1][Branch1][Ring2][C][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
Topological polar surface area: 64.3
XLogP: -3.4
The molecule is an organophosphate oxoanion that is a trianion of dolichyl diphosphate arising from deprotonation of all three free OH groups of the diphosphate. It is a conjugate base of a dolichyl diphosphate.
IUPAC name: [oxido-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CCC(C)CCOP(=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][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C25H46O7P2/c1-21(2)11-7-12-22(3)13-8-14-23(4)15-9-16-24(5)17-10-18-25(6)19-20-31-34(29,30)32-33(26,27)28/h11,13,15,17,25H,7-10,12,14,16,18-20H2,1-6H3,(H,29,30)(H2,26,27,28)/p-3/b22-13+,23-15+,24-17-
Topological polar surface area: 122.0
XLogP: 6.3
The molecule is a monosaccharide derivative that consists of 2-methoxybenzene-1,4-diol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a beta-D-glucoside, an aromatic ether, a monosaccharide derivative and a member of phenols.
IUPAC name: (2S,3R,4S,5S,6R)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][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]
InChI: InChI=1S/C13H18O8/c1-19-8-4-6(15)2-3-7(8)20-13-12(18)11(17)10(16)9(5-14)21-13/h2-4,9-18H,5H2,1H3/t9-,10-,11+,12-,13-/m1/s1
Topological polar surface area: 129.0
XLogP: -1.4
The molecule is a dihydroceramide obtained by formal condensation of the carboxy group of pentacosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It derives from a pentacosanoic acid.
IUPAC name: N-[(2S,3R)-1,3-dihydroxy-14-methylhexadecan-2-yl]pentacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO)[C@H](O)CCCCCCCCCCC(C)CC
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][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][C]
InChI: InChI=1S/C42H85NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-34-37-42(46)43-40(38-44)41(45)36-33-30-27-25-24-26-29-32-35-39(3)5-2/h39-41,44-45H,4-38H2,1-3H3,(H,43,46)/t39?,40-,41+/m0/s1
Topological polar surface area: 69.6
XLogP: 17.4
The molecule is a 2-(2,6-dioxopiperidin-3-yl)-1H-isoindole-1,3(2H)-dione that has R-configuration at the chiral centre. It has a role as a sedative. It is an enantiomer of a (S)-thalidomide.
IUPAC name: 2-[(3R)-2,6-dioxopiperidin-3-yl]isoindole-1,3-dione
SMILES: O=C1N=C(O)CC[C@H]1N1C(=O)c2ccccc2C1=O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)/t9-/m1/s1
Topological polar surface area: 83.6
XLogP: 0.3