introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a sesquiterpene lactone that is (3R,3a'R)-decahydrospiro[furan-3,2'-indene] carrying an oxo, methylene, acetoxy, [(2S)-2-methylbutanoyl]oxy, methyl and methyl groups at positions 2, 4, 3', 4', 7' and 7a', respectively. It has a role as a plant metabolite. It is a gamma-lactone, an acetate ester, a sesquiterpene lactone and an oxaspiro compound.
IUPAC name: [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] (2S)-2-methylbutanoate
SMILES: C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H](OC(=O)[C@@H](C)CC)CC[C@@H]1C)[C@H]2OC(C)=O
SELFIES: [C][=C][C][O][C][=Branch1][C][=O][C@][Ring1][=Branch1][C][C@@][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][N][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][C][C@@H1][Ring1][=C][C][C@H1][Ring2][Ring1][C][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C22H32O6/c1-7-12(2)19(24)28-16-9-8-13(3)21(6)11-22(14(4)10-26-20(22)25)18(17(16)21)27-15(5)23/h12-13,16-18H,4,7-11H2,1-3,5-6H3/t12-,13-,16-,17+,18+,21+,22+/m0/s1
Topological polar surface area: 78.9
XLogP: 3.5
The molecule is a bioactive sphingoid, sphinganine, in which the terminal hydroxy group has been replaced by a hydrogen. It has a role as an antineoplastic agent. It is a sphingoid and an amino alcohol. It derives from a sphinganine. It is a conjugate base of a 1-deoxysphinganine(1+).
IUPAC name: (2S,3R)-2-aminooctadecan-3-ol
SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@H](C)N
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][N]
InChI: InChI=1S/C18H39NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h17-18,20H,3-16,19H2,1-2H3/t17-,18+/m0/s1
Topological polar surface area: 46.2
XLogP: 6.9
The molecule is an organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid. It has a role as a fluorochrome and a histological dye. It is a xanthene dye and an organic potassium salt. It contains a rose bengal(2-). It derives from a fluorescin.
IUPAC name: dipotassium;2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-3-oxido-6-oxoxanthen-9-yl)benzoate
SMILES: O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[K+].[K+]
SELFIES: [O][=C][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][I][C][=Branch1][C][=O][C][Branch1][C][I][=C][Ring1][=Branch2][O][C][=C][Branch1][C][I][C][Branch1][C][O-1][=C][Branch1][C][I][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch2].[K+1].[K+1]
InChI: InChI=1S/C20H4Cl4I4O5.2K/c21-10-8(9(20(31)32)11(22)13(24)12(10)23)7-3-1-5(25)16(29)14(27)18(3)33-19-4(7)2-6(26)17(30)15(19)28;;/h1-2,29H,(H,31,32);;/q;2*+1/p-2
Topological polar surface area: 89.5
The molecule is a benzoate ester that is the isopropyl ester of salicylic acid. It is a benzoate ester, a member of phenols, a member of salicylates and an isopropyl ester. It derives from a salicylic acid.
IUPAC name: propan-2-yl 2-hydroxybenzoate
SMILES: CC(C)OC(=O)c1ccccc1O
SELFIES: [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C10H12O3/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7,11H,1-2H3
Topological polar surface area: 46.5
XLogP: 3.1
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and propionyl respectively.
IUPAC name: [(2R)-3-hexadecoxy-2-propanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C]
InChI: InChI=1S/C27H56NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-22-32-24-26(35-27(29)7-2)25-34-36(30,31)33-23-21-28(3,4)5/h26H,6-25H2,1-5H3/t26-/m1/s1
Topological polar surface area: 94.1
XLogP: 7.0
The molecule is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of S-methylcysteine; major species at pH 7.3. It is a tautomer of a S-methylcysteine.
IUPAC name: (2R)-2-azaniumyl-3-methylsulfanylpropanoate
SMILES: CSC[C@H](N)C(=O)O
SELFIES: [C][S][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
Topological polar surface area: 93.1
XLogP: -2.1
The molecule is a NADP. It has a role as a fundamental metabolite. It is a conjugate base of a NADP(+).
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
SMILES: N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
SELFIES: [N][=C][Branch1][C][O][C][=C][C][=C][N+1][Branch2][=Branch1][=Branch2][C@@H1][O][C@H1][Branch2][Branch1][#Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][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][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Ring2][Ring1][Ring2][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch1][O][=C][Ring2][Ring2][=N]
InChI: InChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
Topological polar surface area: 368.0
XLogP: -7.1
The molecule is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by an acetoxy group at position 4 and a methoxy group at position 3 respectively. It is a member of cinnamaldehydes, a monomethoxybenzene and a member of phenyl acetates. It derives from an (E)-cinnamaldehyde.
IUPAC name: [2-methoxy-4-[(E)-3-oxoprop-1-enyl]phenyl] acetate
SMILES: COc1cc(/C=C/C=O)ccc1OC(C)=O
SELFIES: [C][O][C][=C][C][Branch1][Branch1][/C][=C][/C][=O][=C][C][=C][Ring1][#Branch2][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C12H12O4/c1-9(14)16-11-6-5-10(4-3-7-13)8-12(11)15-2/h3-8H,1-2H3/b4-3+
Topological polar surface area: 52.6
XLogP: 1.5
The molecule is a 3-oxo-fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 7-methyl-3-oxooct-6-enoic acid. It has a role as a mouse metabolite. It derives from a 7-methyl-3-oxooctanoic acid. It is a conjugate acid of a 7-methyl-3-oxooct-6-enoyl-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] 7-methyl-3-oxooct-6-enethioate
SMILES: CC(C)=CCCC(=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][Branch1][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/C30H48N7O18P3S/c1-17(2)6-5-7-18(38)12-21(40)59-11-10-32-20(39)8-9-33-28(43)25(42)30(3,4)14-52-58(49,50)55-57(47,48)51-13-19-24(54-56(44,45)46)23(41)29(53-19)37-16-36-22-26(31)34-15-35-27(22)37/h6,15-16,19,23-25,29,41-42H,5,7-14H2,1-4H3,(H,32,39)(H,33,43)(H,47,48)(H,49,50)(H2,31,34,35)(H2,44,45,46)/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 406.0
XLogP: -3.9
The molecule is a dehydroamino acid that is arginine in which the amino group has been oxidised to the corresponding imine. It has a role as a bacterial metabolite. It is a ketimine, a dehydroamino acid, a member of guanidines and an arginine derivative.
IUPAC name: 5-(diaminomethylideneamino)-2-iminopentanoic acid
SMILES: N=C(N)NCCCC(=N)C(=O)O
SELFIES: [N][=C][Branch1][C][N][N][C][C][C][C][=Branch1][C][=N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h7H,1-3H2,(H,11,12)(H4,8,9,10)
Topological polar surface area: 126.0
XLogP: -1.5
The molecule is a (2'->5')-dinucleotide composed of two adenosine residues with a triphosphate group at the 5' terminus. It has a role as an antiviral agent and a bacterial metabolite. It is a conjugate acid of a 5'-triphosphoadenylyl-(2'->5')-adenosine(5-).
IUPAC name: [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O[C@@H]2[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]2n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][=Branch1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][O][C@H1][Ring2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
InChI: InChI=1S/C20H28N10O19P4/c21-15-9-17(25-3-23-15)29(5-27-9)19-13(33)11(31)7(45-19)1-43-51(37,38)47-14-12(32)8(2-44-52(39,40)49-53(41,42)48-50(34,35)36)46-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-33H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,21,23,25)(H2,22,24,26)(H2,34,35,36)/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
Topological polar surface area: 434.0
XLogP: -8.3
The molecule is a thiophene substituted at C-2 by a 4-ethylbenzoyl group. It has a role as an epitope. It is a member of thiophenes and an aromatic ketone.
IUPAC name: (4-ethylphenyl)-thiophen-2-ylmethanone
SMILES: CCc1ccc(C(=O)c2cccs2)cc1
SELFIES: [C][C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=N]
InChI: InChI=1S/C13H12OS/c1-2-10-5-7-11(8-6-10)13(14)12-4-3-9-15-12/h3-9H,2H2,1H3
Topological polar surface area: 45.3
XLogP: 4.1
The molecule is an organic heterohexacyclic compound that is 3-methylcholanthrene which has undergone epoxidation by the formal 1,2-addition of an oxygen atom to the double bond at the 11-12 position. It has a role as a mutagen. It is an epoxide and an organic heterohexacyclic compound. It derives from a 3-methylcholanthrene.
IUPAC name: 17-methyl-4-oxahexacyclo[12.6.1.02,12.03,5.06,11.018,21]henicosa-1(21),2(12),6,8,10,13,15,17-octaene
SMILES: Cc1ccc2cc3c(c4c2c1CC4)C1OC1c1ccccc1-3
SELFIES: [C][C][=C][C][=C][C][=C][C][=Branch1][N][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][Branch1][C][O][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S]
InChI: InChI=1S/C21H16O/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20-21(22-20)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-21H,8-9H2,1H3
Topological polar surface area: 12.5
XLogP: 4.5
The molecule is a member of the class of piperidines that is L-tyrosine in which a hydrogen attached to the amino group is replaced by a butylsulfonyl group and in which the hydrogen attached to the phenolic hydroxy group is replaced by a 4-(piperidin-4-yl)butyl group. It has a role as a fibrin modulating drug, a platelet glycoprotein-IIb/IIIa receptor antagonist and an anticoagulant. It is a member of piperidines, a sulfonamide and a L-tyrosine derivative.
IUPAC name: (2S)-2-(butylsulfonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILES: CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
SELFIES: [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][O][C][C][C][C][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1
Topological polar surface area: 113.0
XLogP: 1.4
The molecule is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a benzoate ester, a butenolide, a diterpene alkaloid and a pyridine alkaloid.
IUPAC name: [(1R,2S,3R,4R,4aS,7S,8aR)-2-benzoyloxy-3,7-dihydroxy-3,4,8a-trimethyl-8-methylidene-4-[(E)-2-(5-oxo-2H-furan-3-yl)ethenyl]-1,2,4a,5,6,7-hexahydronaphthalen-1-yl] pyridine-3-carboxylate
SMILES: C=C1[C@@H](O)CC[C@H]2[C@@]1(C)[C@@H](OC(=O)c1cccnc1)[C@H](OC(=O)c1ccccc1)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1
SELFIES: [C][=C][C@@H1][Branch1][C][O][C][C][C@H1][C@@][Ring1][#Branch1][Branch1][C][C][C@@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C@][Ring2][Ring1][O][Branch1][C][C][/C][=C][/C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]
InChI: InChI=1S/C33H35NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,24-25,27-28,35,39H,1,12-13,19H2,2-4H3/b15-14+/t24-,25+,27-,28-,31+,32-,33-/m0/s1
Topological polar surface area: 132.0
XLogP: 3.5
The molecule is a stilbenoid that is the (2R,3R)-trans-stereoisomer of delta-viniferin, obtained by cyclodimerisation of trans-resveratrol. It is a member of 1-benzofurans, a polyphenol and a stilbenoid. It derives from a trans-resveratrol. It is an enantiomer of a (2S,3S)-trans-delta-viniferin.
IUPAC name: 5-[(E)-2-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,3-diol
SMILES: Oc1ccc([C@@H]2Oc3ccc(/C=C/c4cc(O)cc(O)c4)cc3[C@H]2c2cc(O)cc(O)c2)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring2][#C][C@@H1][O][C][=C][C][=C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring1][S][C@H1][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Ring2][Ring1][P]
InChI: InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m1/s1
Topological polar surface area: 110.0
XLogP: 5.4
The molecule is a stilbenoid isolated from Macaranga alnifolia and has been shwon to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of chromanes, an organic heterotricyclic compound, a stilbenoid and a member of phenols.
IUPAC name: (2S,3R,4aR,9aR)-7-[(E)-2-(3,5-dihydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol
SMILES: COc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)C(O)C3)cc2c1O[C@]1(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@H]1C2
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#C][/C][=C][/C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][=Branch1][O][C@][Branch1][C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][O][C][Ring1][#C]
InChI: InChI=1S/C30H38O7/c1-28(2)24-13-18-9-16(12-23(35-6)26(18)37-30(24,5)15-21(32)27(28)34)7-8-17-10-20(31)19-14-25(33)29(3,4)36-22(19)11-17/h7-12,21,24-25,27,31-34H,13-15H2,1-6H3/b8-7+/t21-,24-,25?,27-,30-/m1/s1
Topological polar surface area: 109.0
XLogP: 4.4
The molecule is a monohydroxyflavanone that is flavanone substituted by a hydroxy group at position 6. It has a role as a fungal xenobiotic metabolite.
IUPAC name: 6-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
SMILES: O=C1CC(c2ccccc2)Oc2ccc(O)cc21
SELFIES: [O][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring1][P]
InChI: InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
Topological polar surface area: 46.5
XLogP: 2.7
The molecule is an iron chelate that is (3S,7S,11S)-3,7,11-triamino-1,5,9-trioxacyclododecane-2,6,10-trione in which each nitrogen has been acylated by a 2,3-dihydroxybenzoyl group, the six phenolic oxygen atoms being coordinated to Fe(III). It is a conjugate acid of a ferrienterobactin(3-).
IUPAC name: [(3S,7S,11S)-7,11-bis[(2,3-dihydroxybenzoyl)azaniumyl]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]-(2,3-dihydroxybenzoyl)azanium;iron
SMILES: O=C1OC[C@H]([NH+]=C(O)c2cccc(O)c2O)C(=O)OC[C@H]([NH+]=C(O)c2cccc(O)c2O)C(=O)OC[C@@H]1[NH+]=C(O)c1cccc(O)c1O.[Fe]
SELFIES: [O][=C][O][C][C@H1][Branch2][Ring1][C][NH1+1][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][C][NH1+1][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Ring2][Ring2][NH1+1][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O].[Fe]
InChI: InChI=1S/C30H27N3O15.Fe/c34-19-7-1-4-13(22(19)37)25(40)31-16-10-46-29(44)18(33-27(42)15-6-3-9-21(36)24(15)39)12-48-30(45)17(11-47-28(16)43)32-26(41)14-5-2-8-20(35)23(14)38;/h1-9,16-18,34-39H,10-12H2,(H,31,40)(H,32,41)(H,33,42);/p+3/t16-,17-,18-;/m0./s1
Topological polar surface area: 301.0
The molecule is a tartaric acid anion that is the conjugate base of 3-carboxy-2,3-dihydroxypropanoate. It has a role as a human xenobiotic metabolite and a plant metabolite. It is a tartrate and a C4-dicarboxylate. It is a conjugate base of a 3-carboxy-2,3-dihydroxypropanoate.
IUPAC name: 2,3-dihydroxybutanedioate
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-1]
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-2
Topological polar surface area: 121.0
XLogP: -0.6
The molecule is an androstanoid that is dehydroepiandrosterone 3-sulfate substituted by a hydroxy group at the 16alpha-position. It has a role as a human xenobiotic metabolite. It is a steroid sulfate, a 17-oxo steroid, an androstanoid, a 16alpha-hydroxy steroid and a secondary alpha-hydroxy ketone. It derives from a dehydroepiandrosterone. It is a conjugate acid of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate(1-).
IUPAC name: [(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Ring1][O][=C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@@H1][Ring1][N][Ring1][Branch2]
InChI: InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1
Topological polar surface area: 109.0
XLogP: 2.3
The molecule is a dipeptide formed from L-methionine and L-alanine residues. It has a role as a metabolite. It derives from a L-methionine and a L-alanine. It is a tautomer of a Met-Ala zwitterion.
IUPAC name: (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]propanoic acid
SMILES: CSCC[C@H](N)C(O)=N[C@@H](C)C(=O)O
SELFIES: [C][S][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H16N2O3S/c1-5(8(12)13)10-7(11)6(9)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,6-/m0/s1
Topological polar surface area: 118.0
XLogP: -3.5
The molecule is a diterpene derived from labdane by dehydrogenation across the C(8)-C(17), C(12)-C(13) and C(14)-C(15) bonds. It derives from a hydride of a labdane.
IUPAC name: (4aS,8S,8aS)-4,4,8a-trimethyl-7-methylidene-8-[(2E)-3-methylpenta-2,4-dienyl]-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILES: C=C/C(C)=C/C[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C
SELFIES: [C][=C][/C][Branch1][C][C][=C][/C][C@H1][C][=Branch1][C][=C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][C][C][C@][Ring1][=N][Ring1][Branch2][C]
InChI: InChI=1S/C20H32/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-8-14-20(17,18)6/h7,9,17-18H,1,3,8,10-14H2,2,4-6H3/b15-9+/t17-,18-,20+/m0/s1
Topological polar surface area: 0.0
XLogP: 7.2
The molecule is a 3-hydroxy steroid that is obtained by formal dehydration at the 17-position of estradiol. It derives from a hydride of an androstane.
IUPAC name: (8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol
SMILES: C[C@@]12C=CC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
SELFIES: [C][C@@][C][=C][C][C@H1][Ring1][Branch1][C@@H1][C][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][O][C][C][Ring2][Ring1][C]
InChI: InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1
Topological polar surface area: 20.2
XLogP: 5.1
The molecule is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-(2-bromoacetamido)benzyl group at the 2-position. It is an azamacrocycle and a tetracarboxylic acid. It derives from a DOTA.
IUPAC name: 2-[(6S)-6-[[4-[(2-bromoacetyl)amino]phenyl]methyl]-4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)[C@@H](Cc2ccc(NC(=O)CBr)cc2)CN(CC(=O)O)CC1
SELFIES: [O][=C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Br][C][=C][Ring1][O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring2][Ring2][Ring2]
InChI: InChI=1S/C25H36BrN5O9/c26-12-21(32)27-19-3-1-18(2-4-19)11-20-13-30(16-24(37)38)8-7-28(14-22(33)34)5-6-29(15-23(35)36)9-10-31(20)17-25(39)40/h1-4,20H,5-17H2,(H,27,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/t20-/m0/s1
Topological polar surface area: 191.0
XLogP: -8.6
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 2' and 6', a lavandulyl group at position 8 and a methoxy group at position 7. Isolated from Sophora exigua and Artemisia indica, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a trihydroxyflavanone and a monomethoxyflavanone. It derives from a (2S)-flavanone.
IUPAC name: (2S)-2-(2,6-dihydroxyphenyl)-5-hydroxy-7-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-2,3-dihydrochromen-4-one
SMILES: C=C(C)[C@H](CC=C(C)C)Cc1c(OC)cc(O)c2c1O[C@H](c1c(O)cccc1O)CC2=O
SELFIES: [C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][C][=C][Branch1][Ring1][O][C][C][=C][Branch1][C][O][C][=C][Ring1][=Branch2][O][C@H1][Branch1][=N][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][=C][=O]
InChI: InChI=1S/C26H30O6/c1-14(2)9-10-16(15(3)4)11-17-22(31-5)12-20(29)25-21(30)13-23(32-26(17)25)24-18(27)7-6-8-19(24)28/h6-9,12,16,23,27-29H,3,10-11,13H2,1-2,4-5H3/t16-,23+/m1/s1
Topological polar surface area: 96.2
XLogP: 6.1
The molecule is a monovalent inorganic anion that consists of molybdic acid where one of the two OH groups has been deprotonated. It is a molybdenum oxoanion and a monovalent inorganic anion. It is a conjugate base of a molybdic acid. It is a conjugate acid of a molybdate.
IUPAC name: hydroxy-oxido-dioxomolybdenum
SMILES: [Mo+].[O-].[OH-].[O].[O]
SELFIES: [Mo+1].[O-1].[OH1-1].[OH0].[OH0]
InChI: InChI=1S/Mo.H2O.3O/h;1H2;;;/q+1;;;;-1/p-1
Topological polar surface area: 77.4