introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 17 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Tubocapsicum anomalum, it exhibits cytotoxic activity. It has a role as an antineoplastic agent. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a tertiary alcohol, a 17alpha-hydroxy steroid, a withanolide and an epoxy steroid.
IUPAC name: (1S,2R,6S,7R,9R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
SMILES: CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1
SELFIES: [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring2][S][C@@H1][Branch1][C][C][C@@][Branch1][C][O][C][C][C@H1][C@@H1][C][C@H1][O][C@][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=Branch1][C][=O][C@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][P]
InChI: InChI=1S/C28H38O6/c1-14-12-20(33-24(31)15(14)2)16(3)27(32)11-9-18-17-13-23-28(34-23)22(30)7-6-21(29)26(28,5)19(17)8-10-25(18,27)4/h6-7,16-20,22-23,30,32H,8-13H2,1-5H3/t16-,17+,18+,19+,20-,22+,23-,25+,26+,27+,28-/m1/s1
Topological polar surface area: 96.4
XLogP: 2.9
The molecule is a branched-chain saturated fatty acid that is butanoic acid substituted by a hydroxymethyl group at position 2. It is a metabolite derived from the isoleucine metabolism. It has a role as a human metabolite. It is a short-chain fatty acid, a branched-chain saturated fatty acid and a hydroxy fatty acid. It is a conjugate acid of a 2-ethylhydracrylate.
IUPAC name: 2-(hydroxymethyl)butanoic acid
SMILES: CCC(CO)C(=O)O
SELFIES: [C][C][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H10O3/c1-2-4(3-6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
Topological polar surface area: 57.5
XLogP: 0.0
The molecule is the 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam. It has a role as a prodrug. It derives from a cefotiam.
IUPAC name: 1-cyclohexyloxycarbonyloxyethyl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILES: CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](N=C(O)Cc3csc(=N)[nH]3)C(=O)N12
SELFIES: [C][C][Branch1][#C][O][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][C][S][C@@H1][C@H1][Branch1][P][N][=C][Branch1][C][O][C][C][=C][S][C][=Branch1][C][=N][NH1][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][#C][Ring1][#C]
InChI: InChI=1S/C27H37N9O7S3/c1-15(42-27(40)43-18-7-5-4-6-8-18)41-24(39)21-16(13-46-26-31-32-33-35(26)10-9-34(2)3)12-44-23-20(22(38)36(21)23)30-19(37)11-17-14-45-25(28)29-17/h14-15,18,20,23H,4-13H2,1-3H3,(H2,28,29)(H,30,37)/t15?,20-,23-/m1/s1
Topological polar surface area: 276.0
XLogP: 2.8
The molecule is a ruthenium coordination entity that is the indazolium salt of tetrachloro[bis(1H-indazole-kappaN(2))]ruthenate. It has a role as an antineoplastic agent.
IUPAC name: 1H-indazole;1H-indazol-2-ium;tetrachlororuthenium
SMILES: Cl.[Cl-].[Cl-].[Cl-].[Ru+4].c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1.c1ccc2[nH]ncc2c1
SELFIES: [Cl].[Cl-1].[Cl-1].[Cl-1].[Ru+4].[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2].[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2].[C][=C][C][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI: InChI=1S/3C7H6N2.4ClH.Ru/c3*1-2-4-7-6(3-1)5-8-9-7;;;;;/h3*1-5H,(H,8,9);4*1H;/q;;;;;;;+4/p-3
Topological polar surface area: 87.3
The molecule is an N-glycosylated dialkylglycerophosphoethanolamine in which the alkyl groups are hexadecyl, the glycerol core has sn stereochemistry and the phosphoethanolamine unit is at position 3 and substituted on nitrogen with the branched heptasaccharide beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc. It derives from a 1,2-dihexadecyl-sn-glycero-3-phosphoethanolamine.
IUPAC name: 2-[[(3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4R,5S,6R)-3-acetamido-5-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]amino]ethyl [(2R)-2,3-dihexadecoxypropyl] hydrogen phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCNC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4N=C(C)O)[C@@H]3O)[C@H](O)[C@H]2N=C(C)O)[C@H](O)[C@H]1N=C(C)O)OCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][N][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N][C][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][#Branch2][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Branch2][O][O][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch2][=Branch1][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][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][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][N][=C][Branch1][C][C][O][C@@H1][Ring2][Branch1][=Branch2][O][C@H1][Branch1][C][O][C@H1][Ring2][=Branch1][Ring2][N][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring2][#Branch1][C][N][=C][Branch1][C][C][O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C85H157N4O41P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-114-44-50(115-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)45-118-131(112,113)117-37-34-86-79-58(87-47(3)96)65(103)74(54(41-93)119-79)126-80-59(88-48(4)97)66(104)76(56(43-95)123-80)128-84-73(111)77(64(102)57(125-84)46-116-82-71(109)68(106)61(99)51(38-90)120-82)129-85-78(70(108)63(101)53(40-92)122-85)130-81-60(89-49(5)98)67(105)75(55(42-94)124-81)127-83-72(110)69(107)62(100)52(39-91)121-83/h50-86,90-95,99-111H,6-46H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,112,113)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,63-,64-,65-,66-,67-,68+,69+,70+,71+,72-,73+,74-,75-,76-,77+,78+,79?,80+,81+,82+,83+,84+,85-/m1/s1
Topological polar surface area: 678.0
XLogP: -2.4
The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid substituted by an oxo group at position 4, a fluoro group at position 6, a cyclopropyl group at position 1 and a 4-ethylpiperazin-1-yl group at position 7. It is a veterinary antibacterial agent used for the treatment of pets. It has a role as an antibacterial agent, an antineoplastic agent and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a quinolone, an organofluorine compound, a N-alkylpiperazine, a N-arylpiperazine and a member of cyclopropanes.
IUPAC name: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid
SMILES: CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
SELFIES: [C][C][N][C][C][N][Branch2][Ring1][P][C][=C][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][Ring1][Ring1][C][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26)
Topological polar surface area: 64.099
XLogP: -0.2
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z,21Z)-tetracosapentaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=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/C45H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h5-6,8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4,7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.0
The molecule is a member of the class of indolones that is 1,3-dihydro-2H-indol-2-one which is substituted by a (2,6-dichlorobenzyl)sulfonyl group at position 5 and by a (1H-pyrrol-2-yl)methylidene group at position 2, the pyrrole ring of which is substituted by methyl groups at positions 3 and 5, and by a [2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl group at position 4 (the Z,R isomer). It has a role as a c-Met tyrosine kinase inhibitor and an antineoplastic agent. It is a member of indolones, a pyrrolecarboxamide, a N-acylpyrrolidine, a sulfone, a dichlorobenzene, an enamide, a secondary carboxamide and a tertiary carboxamide.
IUPAC name: (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILES: Cc1[nH]c(/C=C2\C(O)=Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1
SELFIES: [C][C][NH1][C][Branch2][Ring2][O][/C][=C][\C][Branch1][C][O][=N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m1/s1
Topological polar surface area: 111.0
XLogP: 5.0
The molecule is a tricyclic sesquiterpenoid with formula C15H26O which is biosynthesised from farnesyl diphosphate by a sesquiterpene cyclase enzyme from Kitasatospora setae. It is a sesquiterpenoid, an organic heterotricyclic compound and a cyclic ether.
IUPAC name: (1R,4R,5S,8R,9R)-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.04,9]undecane
SMILES: CC(C)[C@]12CC[C@H](C)[C@H]3CC[C@](C)(C[C@H]31)O2
SELFIES: [C][C][Branch1][C][C][C@][C][C][C@H1][Branch1][C][C][C@H1][C][C][C@][Branch1][C][C][Branch1][#Branch1][C][C@H1][Ring1][#Branch1][Ring1][N][O][Ring1][=N]
InChI: InChI=1S/C15H26O/c1-10(2)15-8-5-11(3)12-6-7-14(4,16-15)9-13(12)15/h10-13H,5-9H2,1-4H3/t11-,12+,13+,14+,15+/m0/s1
Topological polar surface area: 9.2
XLogP: 4.0
The molecule is an ammonium ion that is the trication of spermidine, formed by protonation at all three nitrogens. It has a role as a human metabolite and a fundamental metabolite. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a spermidine.
IUPAC name: 4-azaniumylbutyl(3-azaniumylpropyl)azanium
SMILES: [NH3+]CCCC[NH2+]CCC[NH3+]
SELFIES: [NH3+1][C][C][C][C][NH2+1][C][C][C][NH3+1]
InChI: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3
Topological polar surface area: 71.9
XLogP: -1.0
The molecule is a straight-chain alkane with 19 carbon atoms. It has been found as a component of essential oils isolated from Artemisia armeniaca. It has a role as a plant metabolite and a volatile oil component.
IUPAC name: nonadecane
SMILES: CCCCCCCCCCCCCCCCCCC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
Topological polar surface area: 0.0
XLogP: 9.9
The molecule is a member of the class of ureas obtained by formal condensation of the carboxy group of carbamic acid with the amino group of glycine. It has a role as a rat metabolite and a xenobiotic metabolite. It is a N-acylglycine, a member of ureas and a monocarboxylic acid. It derives from a glycine.
IUPAC name: 2-(carbamoylamino)acetic acid
SMILES: N=C(O)NCC(=O)O
SELFIES: [N][=C][Branch1][C][O][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6N2O3/c4-3(8)5-1-2(6)7/h1H2,(H,6,7)(H3,4,5,8)
Topological polar surface area: 92.4
XLogP: -1.4
The molecule is a dipeptide consisting of a D-gamma-glutamyl residue attached to D-glutamic via a peptide linkage. It is a conjugate acid of a D-gamma-glutamyl-D-glutamate(2-).
IUPAC name: (2R)-2-[[(4R)-4-amino-4-carboxybutanoyl]amino]pentanedioic acid
SMILES: N[C@H](CCC(O)=N[C@H](CCC(=O)O)C(=O)O)C(=O)O
SELFIES: [N][C@H1][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t5-,6-/m1/s1
Topological polar surface area: 167.0
XLogP: -4.3
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the acyl substituents at positions 1 and 2 are specified as octadecanoyl (stearoyl) and (5E,8E,11E,14E)-eicosatetraenoyl respectively. It has a role as a mouse metabolite and a ceramide allergen. It derives from an octadecanoic acid.
IUPAC name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][/C][=C][/C][/C][=C][/C][/C][=C][/C][/C][=C][/C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11+,19-17+,24-22+,30-28+/t41-/m1/s1
Topological polar surface area: 134.0
XLogP: 10.5
The molecule is a hydroxyisoflavone that is puerarin substituted by an alpha-D-xylopyranosyl residue at position 7 via a glycosidic linkage. It is a C-glycosyl compound, a hydroxyisoflavone and a glycosyloxyisoflavone. It derives from a puerarin.
IUPAC name: 3-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-7-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
SMILES: O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12
SELFIES: [O][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][O][C][=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][P][O][C@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][=C][C][=C][Ring2][Ring2][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C26H28O13/c27-7-16-20(32)21(33)22(34)25(38-16)17-15(39-26-23(35)19(31)14(29)9-37-26)6-5-12-18(30)13(8-36-24(12)17)10-1-3-11(28)4-2-10/h1-6,8,14,16,19-23,25-29,31-35H,7,9H2/t14-,16-,19+,20-,21+,22-,23-,25+,26-/m1/s1
Topological polar surface area: 216.0
XLogP: -1.7
The molecule is an L-alanine derivative obtained by formal condensation of the carboxy group of fumaric acid monoamide with the side-chain amino group of 3-amino-L-alanine. It has a role as a bacterial metabolite. It is an enamide, a L-alanine derivative, a primary carboxamide and a secondary carboxamide. It derives from a 3-amino-L-alanine and a fumaric acid. It is a tautomer of a N(3)-fumaramoyl-(S)-2,3-diaminopropanoic acid zwitterion.
IUPAC name: (2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoic acid
SMILES: N=C(O)/C=C/C(O)=NC[C@H](N)C(=O)O
SELFIES: [N][=C][Branch1][C][O][/C][=C][/C][Branch1][C][O][=N][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H11N3O4/c8-4(7(13)14)3-10-6(12)2-1-5(9)11/h1-2,4H,3,8H2,(H2,9,11)(H,10,12)(H,13,14)/b2-1+/t4-/m0/s1
Topological polar surface area: 136.0
XLogP: -4.9
The molecule is the parent structure of the family of 1,2-naphthoquinones, in which the oxo groups of the quinone moiety are at positions 1 and 2 of the naphthalene ring. It is a metabolite of naphthalene and is found in diesel exhaust particles. It has a role as a carcinogenic agent and an aryl hydrocarbon receptor agonist. It derives from a hydride of a naphthalene.
IUPAC name: naphthalene-1,2-dione
SMILES: O=C1C=Cc2ccccc2C1=O
SELFIES: [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O]
InChI: InChI=1S/C10H6O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6H
Topological polar surface area: 34.1
XLogP: 1.5
The molecule is a hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-3-methylundecanoic acid. It is a hydroxy fatty acyl-CoA, a medium-chain fatty acyl-CoA and a methyl-branched fatty acyl-CoA. It is a conjugate acid of a 2-hydroxy-3-methylundecanoyl-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] 2-hydroxy-3-methylundecanethioate
SMILES: CCCCCCCCC(C)C(O)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
SELFIES: [C][C][C][C][C][C][C][C][C][Branch1][C][C][C][Branch1][C][O][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/C33H58N7O18P3S/c1-5-6-7-8-9-10-11-20(2)24(42)32(46)62-15-14-35-22(41)12-13-36-30(45)27(44)33(3,4)17-55-61(52,53)58-60(50,51)54-16-21-26(57-59(47,48)49)25(43)31(56-21)40-19-39-23-28(34)37-18-38-29(23)40/h18-21,24-27,31,42-44H,5-17H2,1-4H3,(H,35,41)(H,36,45)(H,50,51)(H,52,53)(H2,34,37,38)(H2,47,48,49)/t20?,21-,24?,25-,26-,27+,31-/m1/s1
Topological polar surface area: 409.0
XLogP: -1.3
The molecule is a sesquiterpenoid based on a humulane skeleton. It is a sesquiterpenoid, an acetate ester and a carbobicyclic compound. It derives from a hydride of a humulane.
IUPAC name: [(1R,2R,4E,9S)-4,11,11-trimethyl-8-methylidene-3-oxo-2-bicyclo[7.2.0]undec-4-enyl] acetate
SMILES: C=C1CC/C=C(\C)C(=O)[C@H](OC(C)=O)[C@@H]2[C@@H]1CC2(C)C
SELFIES: [C][=C][C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][C@@H1][Ring1][#C][C][C][Ring1][Ring2][Branch1][C][C][C]
InChI: InChI=1S/C17H24O3/c1-10-7-6-8-11(2)15(19)16(20-12(3)18)14-13(10)9-17(14,4)5/h8,13-14,16H,1,6-7,9H2,2-5H3/b11-8+/t13-,14+,16-/m1/s1
Topological polar surface area: 43.4
XLogP: 3.5
The molecule is a member of the class of chromanols that is (+)-alpha-tocopherol bearing an additional hydroxy substituent at position 13'. It has a role as a human metabolite. It is a chromanol, a member of phenols and a primary alcohol. It derives from a (+)-alpha-tocopherol.
IUPAC name: (2R)-2-[(4R,8S)-13-hydroxy-4,8,12-trimethyltridecyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-ol
SMILES: Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)CO)O2
SELFIES: [C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C@@][Branch1][C][C][Branch2][Ring1][Branch2][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][O][O][Ring2][Ring1][N]
InChI: InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3/t20-,21+,22?,29+/m0/s1
Topological polar surface area: 49.7
XLogP: 9.3
The molecule is a diterpenoid that is 11-oxo-ent-cassa-12,15-diene carrying two additional alpha-hydroxy substituents at positions 2 and 3. It is a diterpenoid, an enone and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
IUPAC name: (1S,4aR,4bR,6R,7S,8aS,10aR)-2-ethenyl-6,7-dihydroxy-1,4b,8,8-tetramethyl-4a,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-4-one
SMILES: C=CC1=CC(=O)[C@@H]2[C@H](CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]23C)[C@@H]1C
SELFIES: [C][=C][C][=C][C][=Branch1][C][=O][C@@H1][C@H1][Branch2][Ring1][#Branch2][C][C][C@@H1][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C@@][Ring1][=C][Ring1][#Branch2][C][C@@H1][Ring2][Ring1][Ring2][C]
InChI: InChI=1S/C20H30O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,15-18,22-23H,1,7-8,10H2,2-5H3/t11-,13-,15-,16-,17+,18-,20-/m1/s1
Topological polar surface area: 57.5
XLogP: 3.3
The molecule is a spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-methylidenecyclohexane It is an epoxide and a spiro compound. It derives from a hydride of a p-menthane.
IUPAC name: (4R,7R)-4-methyl-7-prop-1-en-2-yl-1-oxaspiro[2.5]octane
SMILES: C=C(C)[C@@H]1CC[C@@H](C)C2(CO2)C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C@@H1][Branch1][C][C][C][Branch1][Branch1][C][O][Ring1][Ring1][C][Ring1][=Branch2]
InChI: InChI=1S/C11H18O/c1-8(2)10-5-4-9(3)11(6-10)7-12-11/h9-10H,1,4-7H2,2-3H3/t9-,10-,11?/m1/s1
Topological polar surface area: 12.5
XLogP: 3.1
The molecule is a tetrachlorobenzene that is 1,2,4,5-tetrachlorobenzene in which the hydrogens at positions 3 and 6 are replaced by hydroxy groups. It is a tetrachlorobenzene and a member of chlorohydroquinones. It derives from a 1,2,4,5-tetrachlorobenzene. It is a conjugate acid of a 2,3,5,6-tetrachlorobenzene-1,4-bis(olate).
IUPAC name: 2,3,5,6-tetrachlorobenzene-1,4-diol
SMILES: Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl
SELFIES: [O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
InChI: InChI=1S/C6H2Cl4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
Topological polar surface area: 40.5
XLogP: 4.1
The molecule is a straight-chain saturated fatty acid containing fifteen-carbon atoms. It has a role as a plant metabolite, a food component, a Daphnia magna metabolite, a human blood serum metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a pentadecanoate.
IUPAC name: pentadecanoic acid
SMILES: CCCCCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
Topological polar surface area: 37.3
XLogP: 5.8