introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It has a role as a human metabolite. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oyl-CoA(4-).
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] (2R,3R,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]-3-hydroxy-2-methylheptanethioate
SMILES: C[C@H](CC[C@@H](O)[C@@H](C)C(=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)[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
SELFIES: [C][C@H1][Branch2][#Branch1][P][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][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][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]
InChI: InChI=1S/C48H80N7O20P3S/c1-25(29-8-9-30-36-31(12-15-48(29,30)6)47(5)14-11-28(56)19-27(47)20-33(36)58)7-10-32(57)26(2)45(63)79-18-17-50-35(59)13-16-51-43(62)40(61)46(3,4)22-72-78(69,70)75-77(67,68)71-21-34-39(74-76(64,65)66)38(60)44(73-34)55-24-54-37-41(49)52-23-53-42(37)55/h23-34,36,38-40,44,56-58,60-61H,7-22H2,1-6H3,(H,50,59)(H,51,62)(H,67,68)(H,69,70)(H2,49,52,53)(H2,64,65,66)/t25-,26-,27+,28-,29-,30+,31+,32-,33-,34-,36+,38-,39-,40+,44-,47+,48-/m1/s1
Topological polar surface area: 450.0
XLogP: -0.2
The molecule is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by butyric acid. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, a protective agent, an apoptosis inducer, a prodrug and an antineoplastic agent. It is a triglyceride and a butyrate ester. It derives from a butyric acid.
IUPAC name: 2,3-di(butanoyloxy)propyl butanoate
SMILES: CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC
SELFIES: [C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][C][O][C][=Branch1][C][=O][C][C][C]
InChI: InChI=1S/C15H26O6/c1-4-7-13(16)19-10-12(21-15(18)9-6-3)11-20-14(17)8-5-2/h12H,4-11H2,1-3H3
Topological polar surface area: 78.9
XLogP: 2.4
The molecule is a cadmium coordination entity in which cadmium(2+) and Cl(-) ions are present in the ratio 2:1. Although considered to be ionic, it has considerable covalent character to its bonding.
IUPAC name: dichlorocadmium
SMILES: [Cd+2].[Cl-].[Cl-]
SELFIES: [Cd+2].[Cl-1].[Cl-1]
InChI: InChI=1S/Cd.2ClH/h;2*1H/q+2;;/p-2
Topological polar surface area: 0.0
The molecule is a 2-hydroxyglutaric acid. It is a conjugate acid of a (S)-2-hydroxyglutarate(2-). It is an enantiomer of a (R)-2-hydroxyglutaric acid.
IUPAC name: (2S)-2-hydroxypentanedioic acid
SMILES: O=C(O)CC[C@H](O)C(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O5/c6-3(5(9)10)1-2-4(7)8/h3,6H,1-2H2,(H,7,8)(H,9,10)/t3-/m0/s1
Topological polar surface area: 94.8
XLogP: -1.0
The molecule is a methyl-branched fatty acid that is nonacosanoic acid substituted by a methyl group at position 28. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from a nonacosanoic acid.
IUPAC name: 28-methylnonacosanoic acid
SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][Branch1][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][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C30H60O2/c1-29(2)27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30(31)32/h29H,3-28H2,1-2H3,(H,31,32)
Topological polar surface area: 37.3
XLogP: 13.7
The molecule is an enol that is 3-methylbut-1-ene in which one of the terminal hydrogens is replaced by a hydroxy group. It derives from a hydride of an isopentane.
IUPAC name: (E)-3-methylbut-1-en-1-ol
SMILES: CC(C)/C=C/O
SELFIES: [C][C][Branch1][C][C][/C][=C][/O]
InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3/b4-3+
Topological polar surface area: 20.2
XLogP: 1.5
The molecule is a (2R)-2-hydroxy fatty acid anion that is the conjugate base of (2R)-2-hydroxytetradecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a (2R)-2-hydroxy fatty acid anion and a 2-hydroxymyristate. It is a conjugate base of a (2R)-2-hydroxytetradecanoic acid. It is an enantiomer of a (2S)-2-hydroxytetradecanoate.
IUPAC name: (2R)-2-hydroxytetradecanoate
SMILES: CCCCCCCCCCCC[C@@H](O)C(=O)[O-]
SELFIES: [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/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17)/p-1/t13-/m1/s1
Topological polar surface area: 60.4
XLogP: 5.9
The molecule is a N-alkylpiperazine, a N-iminopiperazine and a member of rifamycins. It has a role as an antitubercular agent and a leprostatic drug.
IUPAC name: [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
SMILES: CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
SELFIES: [C][O][C@H1][/C][=C][/O][C@@][Branch1][C][C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][Ring2][/C][=N][/N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O][=C][Branch1][C][O][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O][C][Ring2][Ring1][#C][=O][N][=C][Branch1][C][O][/C][Branch1][C][C][=C][\C][=C][\C@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][N][C]
InChI: InChI=1S/C47H64N4O12/c1-24-13-12-14-25(2)46(59)49-37-32(23-48-51-20-18-50(19-21-51)31-15-10-11-16-31)41(56)34-35(42(37)57)40(55)29(6)44-36(34)45(58)47(8,63-44)61-22-17-33(60-9)26(3)43(62-30(7)52)28(5)39(54)27(4)38(24)53/h12-14,17,22-24,26-28,31,33,38-39,43,53-57H,10-11,15-16,18-21H2,1-9H3,(H,49,59)/b13-12+,22-17+,25-14-,48-23+/t24-,26+,27+,28+,33-,38-,39+,43+,47-/m0/s1
Topological polar surface area: 220.0
XLogP: 6.7
The molecule is a docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid.
IUPAC name: (7Z,10Z,13Z)-15-[3-[(Z)-pent-2-enyl]oxiran-2-yl]pentadeca-7,10,13-trienoate
SMILES: CC/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCCCCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H34O3/c1-2-3-14-17-20-21(25-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19-22(23)24/h3,5-8,12,14-15,20-21H,2,4,9-11,13,16-19H2,1H3,(H,23,24)/p-1/b7-5-,8-6-,14-3-,15-12-
Topological polar surface area: 52.7
XLogP: 6.5
The molecule is the leukotriene anion that is the conjugate base of leukotriene A4 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a monocarboxylic acid anion and a leukotriene anion. It is a conjugate base of a leukotriene A4.
IUPAC name: 4-[(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraenyl]oxiran-2-yl]butanoate
SMILES: CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][=C][\C][=C][\C@@H1][O][C@H1][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1/b7-6-,10-9-,12-11+,15-13+/t18-,19-/m0/s1
Topological polar surface area: 52.7
XLogP: 6.0
The molecule is a hydroxy monocarboxylic acid anion. It derives from a propionate. It is a conjugate base of a 2,3-dihydroxy-2-methylpropanoic acid.
IUPAC name: 2,3-dihydroxy-2-methylpropanoate
SMILES: CC(O)(CO)C(=O)[O-]
SELFIES: [C][C][Branch1][C][O][Branch1][Ring1][C][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8O4/c1-4(8,2-5)3(6)7/h5,8H,2H2,1H3,(H,6,7)/p-1
Topological polar surface area: 80.6
XLogP: -0.7
The molecule is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
IUPAC name: [(3S,4R,4aR,5S,7R,8S,8aR)-8-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-5-acetyloxy-3-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4CCO[C@H]4O3)[C@H]1CC[C@H](O)[C@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C][C@@][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][=N][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][O][Ring1][Branch2][C@H1][Ring2][Ring1][Ring2][C][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][=Branch2][C][O][Ring1][Ring1]
InChI: InChI=1S/C24H36O8/c1-13-9-20(31-15(3)26)23(11-29-14(2)25)17(5-6-18(27)24(23)12-30-24)22(13,4)19-10-16-7-8-28-21(16)32-19/h13,16-21,27H,5-12H2,1-4H3/t13-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1
Topological polar surface area: 104.0
XLogP: 1.9
The molecule is a carbamate ester that is 5-nitroimidazole in which the hydrogens at positions 1 and 2 are replaced by methyl and (carbamoyloxy)methyl groups, respectively. An antiprotozoal agent, it is used in veterinary medicine for the treatment of histomoniasis and swine dysentery. It has a role as an antiprotozoal drug and an antiparasitic agent. It is a member of imidazoles, a carbamate ester and a C-nitro compound.
IUPAC name: (1-methyl-5-nitroimidazol-2-yl)methyl carbamate
SMILES: Cn1c([N+](=O)[O-])cnc1COC(=N)O
SELFIES: [C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][N][=C][Ring1][Branch2][C][O][C][=Branch1][C][=N][O]
InChI: InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
Topological polar surface area: 116.0
XLogP: -0.4
The molecule is a member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. It is a member of benzaldehydes and a member of 2-nitrophenols. It derives from a vanillin.
IUPAC name: 4-hydroxy-3-methoxy-5-nitrobenzaldehyde
SMILES: COc1cc(C=O)cc([N+](=O)[O-])c1O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O][O]
InChI: InChI=1S/C8H7NO5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3
Topological polar surface area: 92.4
XLogP: 1.4
The molecule is an anionic unsymmetrical C5 cyanine dye having substituted indoleinine and benzo[e]indoleinine groups at either end. It has a role as a fluorochrome. It is a cyanine dye and an organosulfonate oxoanion.
IUPAC name: (2Z)-2-[(2E,4E)-5-[5-carboxy-3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonate
SMILES: CC[N+]1=C(C=CC=CC=C2N(CCCCS(=O)(=O)[O-])c3ccc(C(=O)[O-])cc3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)[O-])cc(S(=O)(=O)O)cc21
SELFIES: [C][C][N+1][=C][Branch2][Ring2][=N][C][=C][C][=C][C][=C][N][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring2][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C36H40N2O11S3/c1-6-37-29-17-15-25-26(21-24(51(44,45)46)22-30(25)52(47,48)49)33(29)36(4,5)32(37)13-9-7-8-12-31-35(2,3)27-20-23(34(39)40)14-16-28(27)38(31)18-10-11-19-50(41,42)43/h7-9,12-17,20-22H,6,10-11,18-19H2,1-5H3,(H3-,39,40,41,42,43,44,45,46,47,48,49)/p-2
Topological polar surface area: 240.0
XLogP: 4.2
The molecule is a propane-1,2-diol. It has a role as a human metabolite and an Escherichia coli metabolite. It is an enantiomer of a (R)-propane-1,2-diol.
IUPAC name: (2S)-propane-1,2-diol
SMILES: C[C@H](O)CO
SELFIES: [C][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3/t3-/m0/s1
Topological polar surface area: 40.5
XLogP: -0.9
The molecule is a member of the class of benzamides that is obtained by the formal condensation of 2,4-dichlorobenzoic acid and benzotriazole. It acts as an inhibitor for tubulin acetylation mediated by trichostatin A. It has a role as an inhibitor. It is a member of benzotriazoles, a member of benzamides and a dichlorobenzene. It derives from a 2,4-dichlorobenzoic acid and a benzotriazole.
IUPAC name: benzotriazol-1-yl-(2,4-dichlorophenyl)methanone
SMILES: O=C(c1ccc(Cl)cc1Cl)n1nnc2ccccc21
SELFIES: [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C13H7Cl2N3O/c14-8-5-6-9(10(15)7-8)13(19)18-12-4-2-1-3-11(12)16-17-18/h1-7H
Topological polar surface area: 47.8
XLogP: 3.9
The molecule is an imidazochromene that is 1,7,8,9-tetrahydrochromeno[5,6-d]imidazol-2-amine bearing additional 3-(dimethylamino)propyl and (dimethylamino)methyl substituents at positions 1 and 8 respectively (the R-enantiomer). It is a tertiary amino compound and an imidazochromene.
IUPAC name: (8R)-8-[(dimethylamino)methyl]-1-[3-(dimethylamino)propyl]-8,9-dihydro-7H-pyrano[3,2-e]benzimidazol-2-amine
SMILES: CN(C)CCCn1c(=N)[nH]c2ccc3c(c21)C[C@H](CN(C)C)CO3
SELFIES: [C][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=N][NH1][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][Ring1][#Branch2][C][C@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][O][Ring1][O]
InChI: InChI=1S/C18H29N5O/c1-21(2)8-5-9-23-17-14-10-13(11-22(3)4)12-24-16(14)7-6-15(17)20-18(23)19/h6-7,13H,5,8-12H2,1-4H3,(H2,19,20)/t13-/m1/s1
Topological polar surface area: 59.6
XLogP: 1.7
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of trans-2-decenedioic acid. It is a conjugate acid of a trans-2-decenedioyl-CoA(5-).
IUPAC name: (E)-10-[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]ethylsulfanyl]-10-oxodec-8-enoic acid
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/CCCCCCC(=O)O
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C31H50N7O19P3S/c1-31(2,26(44)29(45)34-12-11-20(39)33-13-14-61-22(42)10-8-6-4-3-5-7-9-21(40)41)16-54-60(51,52)57-59(49,50)53-15-19-25(56-58(46,47)48)24(43)30(55-19)38-18-37-23-27(32)35-17-36-28(23)38/h8,10,17-19,24-26,30,43-44H,3-7,9,11-16H2,1-2H3,(H,33,39)(H,34,45)(H,40,41)(H,49,50)(H,51,52)(H2,32,35,36)(H2,46,47,48)/b10-8+/t19-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 426.0
XLogP: -3.4
The molecule is a member of the class of 2-benzofurans that is 2-benzofuran-1(3H)-one which is substituted at positions 4, 5, 6, and 7 by methyl, methoxy, (2E)-5-carboxy-3-methylpent-2-en-1-yl, and hydroxy groups, respectively. It is an antibiotic produced by Penicillium brevi-compactum, P. stoloniferum, P. echinulatum and related species. An immunosuppressant, it is widely used (partiularly as its sodium salt and as the 2-(morpholin-4-yl)ethyl ester prodrug, mycophenolate mofetil) to prevent tissue rejection following organ transplants and for the treatment of certain autoimmune diseases. It has a role as an antineoplastic agent, an antimicrobial agent, an EC 1.1.1.205 (IMP dehydrogenase) inhibitor, an immunosuppressive agent, a mycotoxin, a Penicillium metabolite, an environmental contaminant, a xenobiotic and an anticoronaviral agent. It is a gamma-lactone, a member of phenols, a monocarboxylic acid and a member of 2-benzofurans. It derives from a hex-4-enoic acid. It is a conjugate acid of a mycophenolate.
IUPAC name: (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
SMILES: COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
SELFIES: [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C]
InChI: InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+
Topological polar surface area: 93.1
XLogP: 3.2
The molecule is a diterpenoid characterized by a 5-8-5 dodecahydrodicyclopenta[a,d]cyclooctene fused-ring system, with a single double bond and one isopropyl, one hydroxy and three methyl substituents. Intermediate in the biosynthetic pathway to the diterpenoid cyclooctatin. It derives from a cyclooctatin.
IUPAC name: (1R,3R,4R,7R,8S,10Z,12R)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-en-8-ol
SMILES: CC(C)[C@H]1CC[C@]2(C)C[C@@H]3[C@H](C)CC[C@H]3[C@@](C)(O)C/C=C/12
SELFIES: [C][C][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][C][C@@H1][C@H1][Branch1][C][C][C][C][C@H1][Ring1][=Branch1][C@@][Branch1][C][C][Branch1][C][O][C][/C][=C][-/Ring2][Ring1][C][Ring1][#C]
InChI: InChI=1S/C20H34O/c1-13(2)15-8-10-19(4)12-16-14(3)6-7-18(16)20(5,21)11-9-17(15)19/h9,13-16,18,21H,6-8,10-12H2,1-5H3/b17-9-/t14-,15-,16-,18-,19-,20+/m1/s1
Topological polar surface area: 20.2
XLogP: 5.6
The molecule is the parent member of the class of propan-1-ols that is propane in which a hydrogen of one of the methyl groups is replaced by a hydroxy group. It has a role as a protic solvent and a metabolite.
IUPAC name: propan-1-ol
SMILES: CCCO
SELFIES: [C][C][C][O]
InChI: InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3
Topological polar surface area: 20.2
XLogP: 0.3
The molecule is a nucleotide-sugar having ADP as the nucleotide fragment and 2-O-acetyl-D-ribofuranos-5-yl as the sugar component. It is a conjugate acid of a 2''-O-acetyl-ADP-D-ribose(2-).
IUPAC name: [(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
SMILES: CC(=O)O[C@H]1C(O)O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][Branch1][C][O][O][C@H1][Branch2][Ring2][P][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][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C17H25N5O15P2/c1-6(23)34-13-11(25)8(36-17(13)27)3-33-39(30,31)37-38(28,29)32-2-7-10(24)12(26)16(35-7)22-5-21-9-14(18)19-4-20-15(9)22/h4-5,7-8,10-13,16-17,24-27H,2-3H2,1H3,(H,28,29)(H,30,31)(H2,18,19,20)/t7-,8-,10-,11-,12-,13-,16-,17?/m1/s1
Topological polar surface area: 298.0
XLogP: -5.6
The molecule is a 3',5'-cyclic pyrimidine nucleotide having uridine as the nucleobase. It has a role as a signalling molecule, a mammalian metabolite and a bacterial metabolite.
IUPAC name: 1-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione
SMILES: O=c1nc(O)ccn1[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O
SELFIES: [O][=C][N][=C][Branch1][C][O][C][=C][N][Ring1][#Branch1][C@@H1][O][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring1][Branch2][C@H1][Ring1][O][O]
InChI: InChI=1S/C9H11N2O8P/c12-5-1-2-11(9(14)10-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H,10,12,14)/t4-,6-,7-,8-/m1/s1
Topological polar surface area: 135.0
XLogP: -3.0
The molecule is a scalarane sesterterpenoid lactone, a metabolite of marine sponges of the family Thorectidae (order dictyoceratida). It has a role as a metabolite.
IUPAC name: [(1R,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-1-hydroxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
SMILES: CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C3C(=O)O[C@@H](O)[C@@H]3[C@@]12C
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][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@@H1][C][C][=C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C@@][Ring2][Ring1][O][Ring1][O][C]
InChI: InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1
Topological polar surface area: 72.8
XLogP: 6.3
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of gypsogenic acid; major species at pH 7.3. It is a conjugate base of a gypsogenic acid.
IUPAC name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
SMILES: CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)[O-])[C@@H]5CC[C@]43C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C@][Branch1][C][C][C][=Branch2][Ring2][Branch1][=C][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Ring1][N][C][C][C@][Ring1][S][Ring2][Ring1][Branch1][C][C@@H1][Ring2][Ring1][=N][C][Ring2][Ring2][C]
InChI: InChI=1S/C30H46O5/c1-25(2)13-15-30(24(34)35)16-14-27(4)18(19(30)17-25)7-8-20-26(3)11-10-22(31)29(6,23(32)33)21(26)9-12-28(20,27)5/h7,19-22,31H,8-17H2,1-6H3,(H,32,33)(H,34,35)/p-2/t19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
Topological polar surface area: 101.0
XLogP: 8.0
The molecule is a serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has a role as a siderophore. It is a serine derivative, a member of benzamides and a member of phenols. It derives from a 2,3-dihydroxybenzoic acid.
IUPAC name: 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
SMILES: O=C(O)C(CO)N=C(O)c1cccc(O)c1O
SELFIES: [O][=C][Branch1][C][O][C][Branch1][Ring1][C][O][N][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C10H11NO6/c12-4-6(10(16)17)11-9(15)5-2-1-3-7(13)8(5)14/h1-3,6,12-14H,4H2,(H,11,15)(H,16,17)
Topological polar surface area: 127.0
XLogP: 0.0