introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a member of the classs of octahydronaphthalenes and a sesquiterpene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene which is substituted by an isopropenyl group at position 3 and by methyl groups at positions 4a and 5 (the 3R,4aR,5S- diastereoisomer). It is a member of octahydronaphthalenes, a polycyclic olefin and a sesquiterpene. It is an enantiomer of a (+)-eremophilene.
IUPAC name: (3R,4aR,5S)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SMILES: C=C(C)[C@@H]1CCC2=CCC[C@H](C)[C@@]2(C)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=C][C][C][C@H1][Branch1][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][Ring1][N]
InChI: InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13+,15+/m0/s1
Topological polar surface area: 0.0
XLogP: 5.2
The molecule is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (4-fluorophenyl)(propan-2-yl)amino group at position 2. It is metabolite of the herbicide flufenacet. It has a role as a marine xenobiotic metabolite. It is a member of monofluorobenzenes, an organosulfonic acid and an aromatic amide.
IUPAC name: 2-(4-fluoro-N-propan-2-ylanilino)-2-oxoethanesulfonic acid
SMILES: CC(C)N(C(=O)CS(=O)(=O)O)c1ccc(F)cc1
SELFIES: [C][C][Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)
Topological polar surface area: 83.1
XLogP: 1.1
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid with the hydroxy group of ethanol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
IUPAC name: ethyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC
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][O][C][C]
InChI: InChI=1S/C24H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26-4-2/h5-6,8-9,11-12,14-15,17-18,20-21H,3-4,7,10,13,16,19,22-23H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-
Topological polar surface area: 26.3
XLogP: 6.9
The molecule is a lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura ananosma. It has a role as a neuroprotective agent and a plant metabolite. It is an acetate ester, an aromatic ether, a lignan, an enoate ester, an organic heterotetracyclic compound and an oxacycle. It derives from a tiglic acid.
IUPAC name: [(8R,9S,10R,11R)-11-acetyloxy-3,4,5,19-tetramethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-8-yl] (E)-2-methylbut-2-enoate
SMILES: C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)[C@H](OC(C)=O)[C@H](C)[C@@H]1C
SELFIES: [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C@H1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][=C][Branch1][S][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][O][C][O][Ring1][Branch2][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch1][C][C][C@@H1][Ring2][Ring1][S][C]
InChI: InChI=1S/C30H36O10/c1-10-14(2)30(32)40-25-16(4)15(3)24(39-17(5)31)19-12-21-27(38-13-37-21)29(36-9)23(19)22-18(25)11-20(33-6)26(34-7)28(22)35-8/h10-12,15-16,24-25H,13H2,1-9H3/b14-10+/t15-,16+,24-,25-/m1/s1
Topological polar surface area: 108.0
XLogP: 5.3
The molecule is an organic iodide salt. It has a role as a fluorochrome. It contains a diIC18(7)(1+). It derives from a C7-indocyanine.
IUPAC name: (2E)-2-[(2E,4E,6E)-7-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethyl-1-octadecylindole;iodide
SMILES: CCCCCCCCCCCCCCCCCCN1C(=CC=CC=CC=CC2=[N+](CCCCCCCCCCCCCCCCCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[I-]
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch2][Ring2][#C][=C][C][=C][C][=C][C][=C][C][=N+1][Branch2][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][#C].[I-1]
InChI: InChI=1S/C63H101N2.HI/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38-46-54-64-58-50-44-42-48-56(58)62(3,4)60(64)52-40-36-35-37-41-53-61-63(5,6)57-49-43-45-51-59(57)65(61)55-47-39-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;/h35-37,40-45,48-53H,7-34,38-39,46-47,54-55H2,1-6H3;1H/q+1;/p-1
Topological polar surface area: 6.2
The molecule is a terminal acetylenic compound that is but-1-yne with one of the methyl hydrogens substituted by a hydroxy group. It is a terminal acetylenic compound and a member of butyn-1-ols.
IUPAC name: but-3-yn-1-ol
SMILES: C#CCCO
SELFIES: [C][#C][C][C][O]
InChI: InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
Topological polar surface area: 20.2
XLogP: 0.1
The molecule is a tricyclic sesquiterpenoid obtained by formal hydration across the endocyclic double bond of (-)-alpha-gurjunene It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol. It derives from a (-)-alpha-gurjunene.
IUPAC name: (1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-2,3,4,4a,5,6,7,7b-octahydro-1aH-cyclopropa[e]azulen-7a-ol
SMILES: CC1CC[C@@H]2[C@H](C)CC[C@@H]3[C@@H](C3(C)C)C12O
SELFIES: [C][C][C][C][C@@H1][C@H1][Branch1][C][C][C][C][C@@H1][C@@H1][Branch1][Branch2][C][Ring1][Ring1][Branch1][C][C][C][C][Ring1][=C][Ring1][O][O]
InChI: InChI=1S/C15H26O/c1-9-5-7-12-13(14(12,3)4)15(16)10(2)6-8-11(9)15/h9-13,16H,5-8H2,1-4H3/t9-,10?,11-,12-,13+,15?/m1/s1
Topological polar surface area: 20.2
XLogP: 4.1
The molecule is a C-glycosyl compound that is isovitexin in which the hydroxyl hydrogen at position 7 is replaced by a beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a dihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isovitexin.
IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][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][Branch2][Ring1][Ring2][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][O][=C][Ring2][Ring2][=Branch2][Ring2][Ring1][=C]
InChI: InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
Topological polar surface area: 256.0
XLogP: -1.6
The molecule is the arenesulfonic acid that is toluene-2-sulfonic acid bearing a nitro substituent at C-4. It is an arenesulfonic acid and a C-nitro compound.
IUPAC name: 2-methyl-5-nitrobenzenesulfonic acid
SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C7H7NO5S/c1-5-2-3-6(8(9)10)4-7(5)14(11,12)13/h2-4H,1H3,(H,11,12,13)
Topological polar surface area: 109.0
XLogP: 0.9
The molecule is a steroidal-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of ursodeoxycholoyl-CoA; major species at pH 7.3. It is a conjugate base of an ursodeoxycholoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(3R,5S,7S,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]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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][=Branch2][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][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/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30+,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 441.0
XLogP: -0.8
The molecule is an iminium salt composed of (4-{[4-(dimethylamino)-3-methylphenyl][4-(trimethylazaniumyl)phenyl]methylidene}cyclohexa-2,5-dien-1-ylidene)(dimethyl)ammonium and chloride ions in a 1:2 ratio. A histological dye used for staining chromatin and amyloid. It has a role as a fluorochrome and a histological dye. It is an iminium salt, an organic chloride salt and a quaternary ammonium salt. It contains an iodine green(2+).
IUPAC name: [4-[(E)-[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidene-3-methylcyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-trimethylazanium;dichloride
SMILES: Cc1cc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc([N+](C)(C)C)cc2)ccc1N(C)C.[Cl-].[Cl-]
SELFIES: [C][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][#Branch2][N][Branch1][C][C][C].[Cl-1].[Cl-1]
InChI: InChI=1S/C27H35N3.2ClH/c1-20-19-23(13-18-26(20)29(4)5)27(21-9-14-24(15-10-21)28(2)3)22-11-16-25(17-12-22)30(6,7)8;;/h9-19H,1-8H3;2*1H/q+2;;/p-2
Topological polar surface area: 6.2
The molecule is an organic molecular entity and a 1-acyl-sn-glycero-2,3-cyclic phosphate(1-). It derives from a tetradecanoate, a 1-myristoyl-sn-glycero-3-phosphocholine and a 1-myristoyl-sn-glycero-3-phosphoethanolamine zwitterion.
IUPAC name: [(4R)-2-oxido-2-oxo-1,3,2lambda5-dioxaphospholan-4-yl]methyl tetradecanoate
SMILES: CCCCCCCCCCCCCC(=O)OC[C@@H]1COP(=O)([O-])O1
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][Ring1][#Branch1]
InChI: InChI=1S/C17H33O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(18)21-14-16-15-22-24(19,20)23-16/h16H,2-15H2,1H3,(H,19,20)/p-1/t16-/m1/s1
Topological polar surface area: 84.9
XLogP: 4.9
The molecule is an aminobenzoic acid that is anthranilic acid in which the hydrogen at position 5 on the phenyl ring is replaced by fluorine. It has a role as an antimetabolite. It is an aminobenzoic acid and an organofluorine compound. It derives from an anthranilic acid.
IUPAC name: 2-amino-5-fluorobenzoic acid
SMILES: Nc1ccc(F)cc1C(=O)O
SELFIES: [N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)
Topological polar surface area: 63.3
XLogP: 1.0
The molecule is a 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as palmitoyl and arachidonoyl respectively. It derives from an arachidonic acid and a hexadecanoic acid.
IUPAC name: [(2S)-1-hexadecanoyloxy-3-hydroxypropan-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](CO)COC(=O)CCCCCCCCCCCCCCC
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][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(42)44-37(35-40)36-43-38(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3/b13-11-,18-17-,22-20-,28-26-/t37-/m0/s1
Topological polar surface area: 72.8
XLogP: 13.2
The molecule is a biphenyl that has four hydroxy groups attached to the benzenoid ring system (position 2,2',3 and 3'); majos species at pH 7.3 It is a member of catechols and a member of hydroxybiphenyls.
IUPAC name: 3-(2,3-dihydroxyphenyl)benzene-1,2-diol
SMILES: Oc1cccc(-c2cccc(O)c2O)c1O
SELFIES: [O][C][=C][C][=C][C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][=C][Ring1][=C][O]
InChI: InChI=1S/C12H10O4/c13-9-5-1-3-7(11(9)15)8-4-2-6-10(14)12(8)16/h1-6,13-16H
Topological polar surface area: 80.9
XLogP: 2.1
The molecule is a tripeptide composed of L-leucine, L-valine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-valine and a L-serine.
IUPAC name: (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
SMILES: CC(C)C[C@H](N)C(O)=N[C@H](C(O)=N[C@@H](CO)C(=O)O)C(C)C
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C14H27N3O5/c1-7(2)5-9(15)12(19)17-11(8(3)4)13(20)16-10(6-18)14(21)22/h7-11,18H,5-6,15H2,1-4H3,(H,16,20)(H,17,19)(H,21,22)/t9-,10-,11-/m0/s1
Topological polar surface area: 142.0
XLogP: -4.1
The molecule is a synthetic glucocorticoid resulting from the formal condensation of the 21-hydroxy group of prednisolone with one of the hydroxy groups of phosphoric acid. It is a prodrug for prednisolone that is activated in vivo by phosphatases. It has a role as an anti-inflammatory agent, a glucocorticoid receptor agonist, a prodrug and an antineoplastic agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a tertiary alpha-hydroxy ketone and a glucocorticoid. It derives from a prednisolone. It is a conjugate acid of a prednisolone phosphate(2-).
IUPAC name: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] dihydrogen phosphate
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C@@H1][Branch1][C][O][C][C@@][Branch1][C][C][C@H1][Ring1][Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H29O8P/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h5,7,9,14-16,18,23,25H,3-4,6,8,10-11H2,1-2H3,(H2,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1
Topological polar surface area: 141.0
XLogP: 0.0
The molecule is an organic cation obtained by protonation of the secondary amino function of (1S,2R)-ephedrine; major species at pH 7.3. It is an enantiomer of a (-)-ephedrinium.
IUPAC name: [(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylazanium
SMILES: C[NH2+][C@H](C)[C@@H](O)c1ccccc1
SELFIES: [C][NH2+1][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/p+1/t8-,10-/m1/s1
Topological polar surface area: 36.8
XLogP: 0.9
The molecule is a catechin that is flavan carrying five hydroxy substituents at positions 3, 3', 4', 5 and 7 (the 2S,3S-stereoisomer). It has a role as a cyclooxygenase 1 inhibitor and a plant metabolite. It is a catechin and a polyphenol. It is an enantiomer of a (-)-epicatechin.
IUPAC name: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES: Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@@H](O)C2
SELFIES: [O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C@@H1][Branch1][C][O][C][Ring1][S]
InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
Topological polar surface area: 110.0
XLogP: 0.4
The molecule is a methyl (13E)-11,16-dihydroxy-16-methyl-9-oxoprost-13-en-1-oate that has 8S,11S,12S,16S-configuration. It is a pharmacologically inactive diastereoisomeric component of misoprostol. It is an enantiomer of an (11R,16R)-misoprostol.
IUPAC name: methyl 7-[(1S,2S,3S)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-5-oxocyclopentyl]heptanoate
SMILES: CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](CCCCCCC(=O)OC)C(=O)C[C@@H]1O
SELFIES: [C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][/C][=C][/C@H1][C@H1][Branch1][=N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C@@H1][Ring1][S][O]
InChI: InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22-/m0/s1
Topological polar surface area: 83.8
XLogP: 3.7
The molecule is a D-alpha-amino acid zwitterion that is D-tyrosine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of a D-tyrosine.
IUPAC name: (2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
SMILES: N[C@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m1/s1
Topological polar surface area: 88.0
XLogP: -1.6
The molecule is a dicarboxylic acid and an organic heterotricyclic compound. It has a role as a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and an anti-allergic agent. It is a conjugate acid of a nedocromil(2-).
IUPAC name: 9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid
SMILES: CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12
SELFIES: [C][C][C][C][=C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][C][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][Ring1][C][C][C][Ring2][Ring1][Branch2][=Ring1][N]
InChI: InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)
Topological polar surface area: 121.0
XLogP: 2.2
The molecule is a tetrapeptide composed of L-arginine, L-threonine and two L-cysteine units joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-threonine and a L-cysteine.
IUPAC name: (2R)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
SMILES: C[C@@H](O)[C@H](N=C(O)[C@@H](N)CCCNC(=N)N)C(O)=N[C@@H](CS)C(O)=N[C@@H](CS)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][C][N][C][=Branch1][C][=N][N][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H31N7O6S2/c1-7(24)11(23-12(25)8(17)3-2-4-20-16(18)19)14(27)21-9(5-30)13(26)22-10(6-31)15(28)29/h7-11,24,30-31H,2-6,17H2,1H3,(H,21,27)(H,22,26)(H,23,25)(H,28,29)(H4,18,19,20)/t7-,8+,9+,10+,11+/m1/s1
Topological polar surface area: 237.0
XLogP: -5.7
The molecule is an 11,12-EET in which the epoxy moiety has 11S,12R-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of an (11S,12R)-EET(1-). It is an enantiomer of an (11R,12S)-EET.
IUPAC name: (5Z,8Z)-10-[(2S,3R)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
SMILES: CCCCC/C=C\C[C@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][O][C@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-/t18-,19+/m1/s1
Topological polar surface area: 49.8
XLogP: 5.4
The molecule is a medium-chain primary fatty alcohol that is (E)-2-octene substituted by a hydroxy group at position 1. It has a role as a flavouring agent and a fragrance. It is an alkenyl alcohol, a medium-chain primary fatty alcohol and a primary allylic alcohol.
IUPAC name: (E)-oct-2-en-1-ol
SMILES: CCCCC/C=C/CO
SELFIES: [C][C][C][C][C][/C][=C][/C][O]
InChI: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h6-7,9H,2-5,8H2,1H3/b7-6+
Topological polar surface area: 20.2
XLogP: 2.5
The molecule is a member of the class of thiophenes that is thiophene in which the hydrogens at positions 2, 3, and 5 have been replaced by phenyl, phenyl, and p-chlorophenyl groups, respectively. An obsolete acaricide and insecticide that was used to control eriophyoid mites. Not approved for use within the European Union. It has a role as an acaricide and an insecticide. It is a member of thiophenes and a member of monochlorobenzenes.
IUPAC name: 5-(4-chlorophenyl)-2,3-diphenylthiophene
SMILES: Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)s2)cc1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C22H15ClS/c23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)22(24-21)18-9-5-2-6-10-18/h1-15H
Topological polar surface area: 28.2
XLogP: 7.2
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of chlorfenac. It has a role as a synthetic auxin and a herbicide. It is a conjugate base of a chlorfenac.
IUPAC name: 2-(2,3,6-trichlorophenyl)acetate
SMILES: O=C([O-])Cc1c(Cl)ccc(Cl)c1Cl
SELFIES: [O][=C][Branch1][C][O-1][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
InChI: InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)/p-1
Topological polar surface area: 40.1
XLogP: 3.8
The molecule is a bile acid taurine conjugate of cholic acid that usually occurs as the sodium salt of bile in mammals. It has a role as a human metabolite. It is an amino sulfonic acid and a bile acid taurine conjugate. It derives from a cholic acid. It is a conjugate acid of a taurocholate.
IUPAC name: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid
SMILES: C[C@H](CCC(O)=NCCS(=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]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch2][Ring1][C][C][C][C][Branch1][C][O][=N][C][C][S][=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@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1
Topological polar surface area: 153.0
XLogP: 2.2