introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a D-alpha-amino acid zwitterion arising from the transfer of a proton from the carboxy to the amino group of D-norleucine; major species at pH 7.3. It is a tautomer of a D-norleucine.
IUPAC name: (2R)-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-/m1/s1
Topological polar surface area: 67.8
XLogP: -0.9
The molecule is a tartaric acid anion that is the conjugate base of 2,3-dihydroxybutanedioic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate base of a 2,3-dihydroxybutanedioic acid. It is a conjugate acid of a 2,3-dihydroxybutanedioate.
IUPAC name: 2,3,4-trihydroxy-4-oxobutanoate
SMILES: O=C([O-])C(O)C(O)C(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 118.0
XLogP: -1.2
The molecule is a N-(long-chain-acyl)ethanolamine that is the ethanolamide of (15Z)-tetracosenoic acid. It has a role as a human metabolite. It is a N-(monounsaturated fatty acyl)ethanolamine, an endocannabinoid and a N-(long-chain-acyl)ethanolamine. It derives from a (15Z)-tetracosenoic acid.
IUPAC name: (Z)-N-(2-hydroxyethyl)tetracos-15-enamide
SMILES: CCCCCCCC/C=C\CCCCCCCCCCCCCC(O)=NCCO
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][C][O]
InChI: InChI=1S/C26H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(29)27-24-25-28/h9-10,28H,2-8,11-25H2,1H3,(H,27,29)/b10-9-
Topological polar surface area: 49.3
XLogP: 9.6
The molecule is a carboxamidine resulting from the formal condensation of the amino group of 4-chloro-2-(trifluoromethyl)aniline with the oxygen of the acetyl group of N-(propoxyacetyl)imidazole. A sterol demethylation inhibitor, it is used as a fungicide for the control of powdery mildew, scab and other diseases on a variety of crops. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monochlorobenzenes, a member of imidazoles, a member of (trifluoromethyl)benzenes, a carboxamidine, an ether, a conazole fungicide and an imidazole fungicide.
IUPAC name: N-[4-chloro-2-(trifluoromethyl)phenyl]-1-imidazol-1-yl-2-propoxyethanimine
SMILES: CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1
SELFIES: [C][C][C][O][C][C][=Branch2][Ring1][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][=C][N][=C][Ring1][Branch1]
InChI: InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3
Topological polar surface area: 39.4
XLogP: 4.0
The molecule is the trihydrate form of docetaxel. It is used for the treatment of breast, ovarian, and non-small cell lung cancer, and with prednisone or prednisolone in hormone-refractory metastatic prostate cancer. It has a role as an antineoplastic agent. It is a hydrate and a secondary alpha-hydroxy ketone. It contains a member of docetaxel anhydrous.
IUPAC name: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate;trihydrate
SMILES: CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C.O.O.O
SELFIES: [C][C][=Branch1][C][=O][O][C@@][C][O][C@@H1][Ring1][Ring2][C][C@H1][Branch1][C][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][Branch1][C][C][C@@H1][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][C@H1][Branch1][C][O][C@@H1][Branch1][#C][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@][Branch1][C][O][Branch2][Ring1][Branch2][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Branch1][Ring1][Ring2][Ring2][N][C][Ring2][Ring2][#Branch1][Branch1][C][C][C].[O].[O].[O]
InChI: InChI=1S/C43H53NO14.3H2O/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45;;;/h9-18,26-28,30-33,35,46-48,53H,19-21H2,1-8H3,(H,44,52);3*1H2/t26-,27-,28+,30-,31+,32+,33-,35-,41+,42-,43+;;;/m0.../s1
Topological polar surface area: 227.0
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of prenyl-FMN; major species at pH 7.3. It is an essential cofactor for the decarboxylase enzymes UbiD (Fdc1). It has a role as a cofactor. It derives from a FMN(3-). It is a conjugate base of a prenyl-FMN.
IUPAC name: [(2R,3S,4S)-2,3,4-trihydroxy-5-(11,12,14,14-tetramethyl-5-oxido-3-oxo-4,6,8-triaza-1-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),5,9(17),10,12-hexaen-8-yl)pentyl] phosphate
SMILES: Cc1cc2c3c(c1C)C(C)(C)CC=[N+]3c1c([O-])nc([O-])nc1N2C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])O
SELFIES: [C][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][=N+1][Ring1][#Branch2][C][=C][Branch1][C][O-1][N][=C][Branch1][C][O-1][N][=C][Ring1][Branch2][N][Ring2][Ring1][Ring2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
InChI: InChI=1S/C22H29N4O9P/c1-10-7-12-16-15(11(10)2)22(3,4)5-6-25(16)17-19(23-21(31)24-20(17)30)26(12)8-13(27)18(29)14(28)9-35-36(32,33)34/h6-7,13-14,18,27-29H,5,8-9H2,1-4H3,(H3-,23,24,30,31,32,33,34)/p-2/t13-,14+,18-/m0/s1
Topological polar surface area: 204.0
XLogP: -1.5
The molecule is a organosulfate oxoanion and monocarboxylic acid anion that results from the removal of a proton from both the carboxy group and the sulfate group of 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc. The major species at pH 7.3. It is a monocarboxylic acid anion, an organosulfate oxoanion and a carbohydrate acid derivative anion. It is a conjugate base of a 4-deoxy-Delta(4)-beta-D-GlcpA2S-(1->3)-beta-D-GalpNAc.
IUPAC name: (2R,3R,4S)-2-[(2R,3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-3-sulfonatooxy-3,4-dihydro-2H-pyran-6-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H](O)[C@@H](CO)O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][=N][O][C@@H1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C14H21NO14S/c1-4(17)15-8-11(9(19)7(3-16)26-13(8)22)28-14-10(29-30(23,24)25)5(18)2-6(27-14)12(20)21/h2,5,7-11,13-14,16,18-19,22H,3H2,1H3,(H,15,17)(H,20,21)(H,23,24,25)/p-2/t5-,7+,8+,9-,10+,11+,13+,14-/m0/s1
Topological polar surface area: 253.0
XLogP: -3.1
The molecule is an omega-hydroxy-long-chain fatty acid anion that is the conjugate base of 16-hydroxyhexadecanoic acid (also known as 16-hydroxypalmitic acid or juniperic acid). It has a role as a plant metabolite. It derives from a hexadecanoate. It is a conjugate base of a 16-hydroxyhexadecanoic acid.
IUPAC name: 16-hydroxyhexadecanoate
SMILES: O=C([O-])CCCCCCCCCCCCCCCO
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C16H32O3/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h17H,1-15H2,(H,18,19)/p-1
Topological polar surface area: 60.4
XLogP: 6.2
The molecule is the N(6)-hydroxy derivative of L-lysine. It is a hydroxy-L-lysine and a N-hydroxy-alpha-amino-acid. It is a tautomer of a N(6)-hydroxy-L-lysine zwitterion.
IUPAC name: (2S)-2-amino-6-(hydroxyamino)hexanoic acid
SMILES: N[C@@H](CCCCNO)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch1][C][C][C][C][N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-5(6(9)10)3-1-2-4-8-11/h5,8,11H,1-4,7H2,(H,9,10)/t5-/m0/s1
Topological polar surface area: 95.6
XLogP: -3.0
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxydecanoyl-3-hydroxydecanoic acid; major species at pH 7.3. It is a conjugate base of a 3-hydroxydecanoyl-3-hydroxydecanoic acid.
IUPAC name: 3-(3-hydroxydecanoyloxy)decanoate
SMILES: CCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)[O-]
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][Branch2][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H38O5/c1-3-5-7-9-11-13-17(21)15-20(24)25-18(16-19(22)23)14-12-10-8-6-4-2/h17-18,21H,3-16H2,1-2H3,(H,22,23)/p-1
Topological polar surface area: 86.7
XLogP: 6.5
The molecule is an aryl sulfate that is ethylbenzene substituted by a sulfooxy group at position 3. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of benzenes.
IUPAC name: (3-ethylphenyl) hydrogen sulfate
SMILES: CCc1cccc(OS(=O)(=O)O)c1
SELFIES: [C][C][C][=C][C][=C][C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][O]
InChI: InChI=1S/C8H10O4S/c1-2-7-4-3-5-8(6-7)12-13(9,10)11/h3-6H,2H2,1H3,(H,9,10,11)
Topological polar surface area: 72.0
XLogP: 1.7
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoic acid. It is a 3-oxo-fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It is a conjugate acid of a (9Z,12Z,15Z,18Z)-3-oxotetracosatetraenoyl-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] (9Z,12Z,15Z,18Z)-3-oxotetracosa-9,12,15,18-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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][=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/C45H72N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h8-9,11-12,14-15,17-18,31-32,34,38-40,44,56-57H,4-7,10,13,16,19-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 406.0
XLogP: 1.8
The molecule is a para-terphenyl that is 1,1':4',1''-terphenyl substituted by methoxy groups at positions 3' and 6', a prenyl group at position 3'' and hydroxy groups at positions 2', 3, 4 and 4''. Isolated from the fungus, Aspergillus taichungensis, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a para-terphenyl, a member of catechols and a dimethoxybenzene.
IUPAC name: 4-[2-hydroxy-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6-dimethoxyphenyl]benzene-1,2-diol
SMILES: COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)c(O)c1
SELFIES: [C][O][C][=C][C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C25H26O6/c1-14(2)5-6-16-11-15(7-9-19(16)26)18-13-22(30-3)23(24(29)25(18)31-4)17-8-10-20(27)21(28)12-17/h5,7-13,26-29H,6H2,1-4H3
Topological polar surface area: 99.4
XLogP: 5.6
The molecule is a branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has a role as a plant metabolite and a Daphnia magna metabolite. It is a branched-chain amino acid and an alpha-amino acid. It contains an isopropyl group. It is a conjugate base of a valinium. It is a conjugate acid of a valinate.
IUPAC name: 2-amino-3-methylbutanoic acid
SMILES: CC(C)C(N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)
Topological polar surface area: 63.3
XLogP: -2.3
The molecule is an alkylglucosinolate that is the conjugate base of butylglucosinolic acid. It is a conjugate base of a butylglucosinolic acid.
IUPAC name: [(Z)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpentylideneamino] sulfate
SMILES: CCCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][S][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/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/p-1/b12-7-/t6-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 203.0
XLogP: -0.5
The molecule is a glycosyloxyisoflavone that is irigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a monosaccharide derivative, a member of 4'-methoxyisoflavones and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from an irigenin.
IUPAC name: 5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring2][S][C][=C][O][C][=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][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O][=C][C][Branch1][C][O][=C][Ring2][Ring1][P][O][C]
InChI: InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
Topological polar surface area: 194.0
XLogP: 0.8
The molecule is a dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-(bis{2-[(2-aminoethyl)amino]-2-oxoethyl}amino)ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2.
IUPAC name: N,N'-bis[2-[bis[2-(2-aminoethylamino)-2-oxoethyl]amino]ethyl]-2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]propanediamide
SMILES: C#CCOCCOCCOCCC(C(O)=NCCN(CC(O)=NCCN)CC(O)=NCCN)C(O)=NCCN(CC(O)=NCCN)CC(O)=NCCN
SELFIES: [C][#C][C][O][C][C][O][C][C][O][C][C][C][Branch2][Ring1][=N][C][Branch1][C][O][=N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][O][=N][C][C][N][C][C][Branch1][C][O][=N][C][C][N][C][Branch1][C][O][=N][C][C][N][Branch1][#Branch2][C][C][Branch1][C][O][=N][C][C][N][C][C][Branch1][C][O][=N][C][C][N]
InChI: InChI=1S/C32H62N12O9/c1-2-16-51-18-20-53-21-19-52-17-3-26(31(49)41-12-14-43(22-27(45)37-8-4-33)23-28(46)38-9-5-34)32(50)42-13-15-44(24-29(47)39-10-6-35)25-30(48)40-11-7-36/h1,26H,3-25,33-36H2,(H,37,45)(H,38,46)(H,39,47)(H,40,48)(H,41,49)(H,42,50)
Topological polar surface area: 313.0
XLogP: -7.3
The molecule is a brassinosteroid that is brassinolide carrying an alpha-D-glucosyl residue at position O-23. It has a role as a plant metabolite. It is an alpha-D-glucoside, a 2alpha-hydroxy steroid, a 22-hydroxy steroid, a 3alpha-hydroxy steroid, a brassinosteroid and a steroid saponin. It derives from a brassinolide.
IUPAC name: (1S,2R,4R,5S,7S,11S,12S,15R,16S)-4,5-dihydroxy-15-[(2S,3R,4R,5S)-3-hydroxy-5,6-dimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-8-one
SMILES: CC(C)[C@H](C)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C34H58O11/c1-15(2)16(3)30(45-32-29(41)28(40)27(39)25(13-35)44-32)26(38)17(4)19-7-8-20-18-14-43-31(42)22-11-23(36)24(37)12-34(22,6)21(18)9-10-33(19,20)5/h15-30,32,35-41H,7-14H2,1-6H3/t16-,17-,18-,19+,20-,21-,22+,23-,24+,25+,26+,27+,28-,29+,30+,32+,33+,34+/m0/s1
Topological polar surface area: 186.0
XLogP: 3.2
The molecule is a 3beta-hydroxy steroid that is 4-pregnen-3beta-ol substituted by an oxo group at position 20. It is a 3beta-hydroxy steroid, a 20-oxo steroid and a C21-steroid. It derives from a progesterone.
IUPAC name: 1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][=Branch1][C][=O][C@H1][C][C][C@H1][C@@H1][C][C][C][=C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,15-19,23H,4-11H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1
Topological polar surface area: 37.3
XLogP: 4.0
The molecule is a triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has a role as a hypoglycemic agent and a plant metabolite. It is a cinnamate ester, a hydroxy monocarboxylic acid, a pentacyclic triterpenoid and a triterpenoid saponin. It derives from a 4-methoxycinnamic acid. It derives from a hydride of an oleanane.
IUPAC name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES: COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][=N][S][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][=Branch1][=Branch2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch2][Ring2][=Branch1][O][C@@H1][O][C][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O][C@@H1][Branch1][P][O][C@@H1][O][C][C@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Ring1][Branch2][O][C@H1][Ring2][Ring2][=Branch1][O][C@H1][Branch2][#Branch1][=C][O][C][=Branch1][C][=O][C@][C][C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][Branch2][C][=C][C][C@@H1][C@@][Branch1][C][C][C][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@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Ring2][Ring1][Branch2][C][C][C@@][Ring2][Ring1][N][Branch1][C][C][C@][Ring2][Ring1][P][Branch1][Ring1][C][O][C][C][Ring2][Ring2][=N][O][C@@H1][Ring2][#Branch1][#C][C][C][=C][Ring2][Branch2][O]
InChI: InChI=1S/C74H110O35/c1-31-54(104-43(80)16-11-33-9-12-34(96-8)13-10-33)52(89)57(107-63-53(90)56(106-65-58(91)74(95,29-78)30-98-65)55(32(2)99-63)105-60-49(86)46(83)40(27-97-60)103-61-50(87)47(84)44(81)38(25-75)101-61)64(100-31)109-67(94)72-20-19-68(3,4)23-36(72)35-14-15-41-69(5)24-37(79)59(108-62-51(88)48(85)45(82)39(26-76)102-62)71(7,66(92)93)42(69)17-18-70(41,6)73(35,28-77)22-21-72/h9-14,16,31-32,36-42,44-65,75-79,81-91,95H,15,17-30H2,1-8H3,(H,92,93)/b16-11+/t31-,32+,36+,37+,38-,39-,40-,41-,42-,44+,45-,46+,47+,48+,49-,50-,51-,52+,53-,54+,55+,56+,57-,58+,59+,60+,61+,62+,63+,64+,65+,69-,70-,71+,72+,73+,74-/m1/s1
Topological polar surface area: 545.0
XLogP: -1.9
The molecule is a hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 3' and 4'. It has been isolated from Penicillium purpurogenum. It has a role as a Penicillium metabolite. It derives from an isoflavone.
IUPAC name: 3-(3,4-dihydroxyphenyl)chromen-4-one
SMILES: O=c1c(-c2ccc(O)c(O)c2)coc2ccccc12
SELFIES: [O][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][O][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
InChI: InChI=1S/C15H10O4/c16-12-6-5-9(7-13(12)17)11-8-19-14-4-2-1-3-10(14)15(11)18/h1-8,16-17H
Topological polar surface area: 66.8
XLogP: 2.5
The molecule is a steroid ester, a ketoxime and a terminal acetylenic compound. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive.
IUPAC name: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES: C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC
SELFIES: [C][#C][C@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][C@H1][C@@H1][C][C][C][=C][/C][=Branch1][Ring1][=N][/O][C][C][C@@H1][Ring1][Branch2][C@H1][Ring1][N][C][C][C@@][Ring1][S][Ring2][Ring1][#Branch1][C][C]
InChI: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1
Topological polar surface area: 58.9
XLogP: 4.1
The molecule is a 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of a (R)-tosufloxacin. It is an enantiomer of a (S)-tosufloxacin(1+).
IUPAC name: [(3R)-1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-1,8-naphthyridin-2-yl]pyrrolidin-3-yl]azanium
SMILES: [NH3+][C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1
SELFIES: [NH3+1][C@@H1][C][C][N][Branch2][Ring2][Branch2][C][=N][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][N]
InChI: InChI=1S/C19H15F3N4O3/c20-9-1-2-15(13(21)5-9)26-8-12(19(28)29)16(27)11-6-14(22)18(24-17(11)26)25-4-3-10(23)7-25/h1-2,5-6,8,10H,3-4,7,23H2,(H,28,29)/p+1/t10-/m1/s1
Topological polar surface area: 101.0
XLogP: 0.4