introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an organic heterotricyclic compound that is 4,9-dihydro-10H-benzo[4,5]cyclohepta[1,2-b]thiophen-10-one which is substituted at position 4 by a 1-methylpiperidin-4-ylidene group. A blocker of histamine H1 receptors with a stabilising action on mast cells, it is used (usually as its hydrogen fumarate salt) for the treatment of asthma, where it may take several weeks to exert its full effect. It has a role as a H1-receptor antagonist and an anti-asthmatic drug. It is an organosulfur heterocyclic compound, an organic heterotricyclic compound, a cyclic ketone, a member of piperidines, an olefinic compound and a tertiary amino compound. It is a conjugate base of a ketotifen(1+).
IUPAC name: 2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
SMILES: CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
SELFIES: [C][N][C][C][C][=Branch2][Ring1][Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Ring1][#C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3
Topological polar surface area: 48.6
XLogP: 3.2
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-hydroxyisovaleric acid. It is a 2-hydroxy-3-methylacyl-CoA, a hydroxy fatty acyl-CoA and a short-chain fatty acyl-CoA. It derives from a 2-hydroxy-3-methylbutyric acid. It is a conjugate acid of a 2-hydroxyisovaleryl-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-methylbutanethioate
SMILES: CC(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][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/C26H44N7O18P3S/c1-13(2)17(35)25(39)55-8-7-28-15(34)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-14-19(50-52(40,41)42)18(36)24(49-14)33-12-32-16-21(27)30-11-31-22(16)33/h11-14,17-20,24,35-37H,5-10H2,1-4H3,(H,28,34)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/t14-,17?,18-,19-,20+,24-/m1/s1
Topological polar surface area: 409.0
XLogP: -4.9
The molecule is histamine having a gamma-L-glutamyl group attached to the side-chain nitrogen. It derives from a histamine. It is a tautomer of a N(alpha)-gamma-L-glutamylhistamine zwitterion.
IUPAC name: (2S)-2-amino-5-[2-(1H-imidazol-5-yl)ethylamino]-5-oxopentanoic acid
SMILES: N[C@@H](CCC(O)=NCCc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][P][C][C][C][Branch1][C][O][=N][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C10H16N4O3/c11-8(10(16)17)1-2-9(15)13-4-3-7-5-12-6-14-7/h5-6,8H,1-4,11H2,(H,12,14)(H,13,15)(H,16,17)/t8-/m0/s1
Topological polar surface area: 121.0
XLogP: -3.6
The molecule is a diastereoisomeric mixture comprising equimolar amounts of (1R,2S)- and (1R,2R)-diclocymet. A fungicide used for the control of rice blast in paddy fields. It also shows some activity against paddy field insect pests including rice water weevil and rice-stem borer. Diclocymet is moderately toxic to fish. It has a role as a xenobiotic, an insecticide, a melanin synthesis inhibitor and an antifungal agrochemical. It is a diastereoisomeric mixture and an amide fungicide. It contains a (1R,2S)-diclocymet and a (1R,2R)-diclocymet.
IUPAC name: 2-cyano-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILES: C[C@@H](N=C(O)C(C#N)C(C)(C)C)c1ccc(Cl)cc1Cl
SELFIES: [C][C@@H1][Branch2][Ring1][Ring1][N][=C][Branch1][C][O][C][Branch1][Ring1][C][#N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI: InChI=1S/C15H18Cl2N2O/c1-9(11-6-5-10(16)7-13(11)17)19-14(20)12(8-18)15(2,3)4/h5-7,9,12H,1-4H3,(H,19,20)/t9-,12?/m1/s1
Topological polar surface area: 52.9
XLogP: 4.3
The molecule is a linear trisaccharide comprised of mannose, rhamnose and galactose residues linked alpha(1->4) and alpha(1->3), respectively, with alpha configuration at the anomeric centre of the galactose residue.
IUPAC name: (2S,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][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]
InChI: InChI=1S/C18H32O15/c1-4-14(32-18-11(25)9(23)7(21)5(2-19)31-18)10(24)12(26)17(29-4)33-15-8(22)6(3-20)30-16(28)13(15)27/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10-,11-,12+,13+,14-,15-,16-,17-,18+/m0/s1
Topological polar surface area: 248.0
XLogP: -5.3
The molecule is an O-acylcarnitine having (5Z)-13-carboxytridec-5-enoyl as the acyl substituent. It has a role as a metabolite. It is a carboxylic ester, an ammonium betaine and an O-(carboxytridecenoyl)carnitine. It derives from a carnitine.
IUPAC name: 3-[(Z)-13-carboxytridec-5-enoyl]oxy-4-(trimethylazaniumyl)butanoate
SMILES: C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC/C=C\CCCCCCCC(=O)O
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][O][C][=Branch1][C][=O][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C21H37NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h7,9,18H,4-6,8,10-17H2,1-3H3,(H-,23,24,25,26)/b9-7-
Topological polar surface area: 104.0
XLogP: 3.9
The molecule is a beta-D-galactopyranoside having a 4-nitrophenyl substituent at the anomeric position. It has a role as an affinity label. It is a beta-D-galactoside and a monosaccharide derivative.
IUPAC name: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
SMILES: O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=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][=C][Ring2][Ring1][C]
InChI: InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9+,10+,11-,12-/m1/s1
Topological polar surface area: 145.0
XLogP: -0.4
The molecule is the monohydrochloride salt of chloroprocaine. Used as a local anaesthetic, particularly for oral surgery, it has the advantage over lidocaine of constricting blood vessels, so reducing bleeding. It has a role as a local anaesthetic, a peripheral nervous system drug and a central nervous system depressant. It contains a chloroprocaine.
IUPAC name: 2-(diethylamino)ethyl 4-amino-2-chlorobenzoate;hydrochloride
SMILES: CCN(CC)CCOC(=O)c1ccc(N)cc1Cl.Cl
SELFIES: [C][C][N][Branch1][Ring1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl].[Cl]
InChI: InChI=1S/C13H19ClN2O2.ClH/c1-3-16(4-2)7-8-18-13(17)11-6-5-10(15)9-12(11)14;/h5-6,9H,3-4,7-8,15H2,1-2H3;1H
Topological polar surface area: 55.6
The molecule is a member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a member of pteroates and a hydroxybenzoate. It derives from a 7,8-dihydropteroate.
IUPAC name: 5-[(2-amino-4-oxo-7,8-dihydro-3H-pteridin-6-yl)methylamino]-2-carboxyphenolate
SMILES: N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)O)c([O-])c1)=N2
SELFIES: [N][=C][N][=C][Branch1][C][O][C][=C][Branch1][Ring2][NH1][Ring1][#Branch1][N][C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O-1][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1]
InChI: InChI=1S/C14H14N6O4/c15-14-19-11-10(12(22)20-14)18-7(5-17-11)4-16-6-1-2-8(13(23)24)9(21)3-6/h1-3,16,21H,4-5H2,(H,23,24)(H4,15,17,19,20,22)/p-1
Topological polar surface area: 164.0
XLogP: 0.7
The molecule is an isopropyl ester resulting from the formal condensation of the carboxy group of 3-hydroxybut-2-enoic acid with isopropanol. It derives from a propan-2-ol and a 3-hydroxybut-2-enoic acid.
IUPAC name: propan-2-yl (Z)-3-hydroxybut-2-enoate
SMILES: C/C(O)=C/C(=O)OC(C)C
SELFIES: [C][/C][Branch1][C][O][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h4-5,8H,1-3H3/b6-4-
Topological polar surface area: 46.5
XLogP: 1.7
The molecule is a tetramethoxyflavone that is myricetin in which the hydroxy groups at positions 3, 3', 4' and 5' are replaced by methoxy groups. It is isolated from Bridelia ferruginea, a subtropical medicinal plant widely used in traditional African medicine. It has a role as a plant metabolite. It is a tetramethoxyflavone, a dihydroxyflavone and a member of 3'-methoxyflavones. It derives from a myricetin.
IUPAC name: 5,7-dihydroxy-3-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(OC)c1OC
SELFIES: [C][O][C][=C][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=Ring1][=N][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C]
InChI: InChI=1S/C19H18O8/c1-23-13-5-9(6-14(24-2)18(13)25-3)17-19(26-4)16(22)15-11(21)7-10(20)8-12(15)27-17/h5-8,20-21H,1-4H3
Topological polar surface area: 104.0
XLogP: 3.1
The molecule is an iminium ion consisting of malachite green cation, substituted at the para position of the otherwise unsubstituted phenyl group with a diethylene glycol diamine linker, the terminal amino group of which may form part of a fluorogen activating protein (FAP). It has a role as a fluorogen. It derives from a malachite green cation.
IUPAC name: [4-[[4-[4-[2-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethylamino]-4-oxobutoxy]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(OCCCC(O)=NCCN=C(O)CCC(O)=NCCOCCOCCN)cc2)cc1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch1][#C][C][=Branch1][S][=C][C][=C][C][=Branch1][=Branch1][=N+1][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch2][Ring1][P][O][C][C][C][C][Branch1][C][O][=N][C][C][N][=C][Branch1][C][O][C][C][C][Branch1][C][O][=N][C][C][O][C][C][O][C][C][N][C][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][S]
InChI: InChI=1S/C39H54N6O6/c1-44(2)33-13-7-30(8-14-33)39(31-9-15-34(16-10-31)45(3)4)32-11-17-35(18-12-32)51-25-5-6-36(46)41-22-23-42-37(47)19-20-38(48)43-24-27-50-29-28-49-26-21-40/h7-18H,5-6,19-29,40H2,1-4H3,(H2-,41,42,43,46,47,48)/p+1
Topological polar surface area: 147.0
XLogP: 1.6
The molecule is a nickel cation in which the nickel carries a double positive charge. It has a role as a cofactor. It is a divalent metal cation, a metal cation allergen, a nickel cation and a monoatomic dication.
IUPAC name: nickel(2+)
SMILES: [Ni+2]
SELFIES: [Ni+2]
InChI: InChI=1S/Ni/q+2
Topological polar surface area: 0.0
The molecule is a tryptophanyl radical cation. It derives from a D-tryptophan. It is a conjugate acid of a D-tryptophanyl radical. It is an enantiomer of a L-tryptophanyl radical cation.
SMILES: N[C@H](Cc1c[nH]c2c1=C[CH+][CH]C=2)C(=O)O
SELFIES: [N][C@H1][Branch1][#C][C][C][=C][NH1][C][C][Ring1][Branch1][=C][CH1+1][CH1][C][=Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/q+1/t9-/m1/s1
Topological polar surface area: 64.3
XLogP: -1.7
The molecule is a carboxylic ester resulting from the formal condensation of the carboxy group of N-formyl-L-leucine with the hydroxy group of (3S,4S)-3-hexyl-4-[(2S)-2-hydroxytridecyl]oxetan-2-one. A pancreatic lipase inhibitor, it is used as an anti-obesity drug. It has a role as an EC 3.1.1.3 (triacylglycerol lipase) inhibitor, a bacterial metabolite, an EC 2.3.1.85 (fatty acid synthase) inhibitor and an anti-obesity agent. It is a beta-lactone, a L-leucine derivative, a member of formamides and a carboxylic ester.
IUPAC name: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate
SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)N=CO
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C@@H1][Branch1][P][C][C@@H1][O][C][=Branch1][C][=O][C@H1][Ring1][Branch1][C][C][C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=C][O]
InChI: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1
Topological polar surface area: 81.7
XLogP: 10.0
The molecule is a doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-N-acetyl-L-fucosamine; major species at pH 7.3. It is a conjugate base of an UDP-N-acetyl-beta-L-fucosamine.
IUPAC name: [(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-methyloxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC([O-])=N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O-1][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][P][O]
InChI: InChI=1S/C17H27N3O16P2/c1-6-11(23)13(25)10(18-7(2)21)16(33-6)35-38(30,31)36-37(28,29)32-5-8-12(24)14(26)15(34-8)20-4-3-9(22)19-17(20)27/h3-4,6,8,10-16,23-26H,5H2,1-2H3,(H,18,21)(H,28,29)(H,30,31)(H,19,22,27)/p-2/t6-,8+,10-,11+,12+,13-,14+,15+,16+/m0/s1
Topological polar surface area: 286.0
XLogP: -6.3
The molecule is an ammonium ion resulting from the protonation of the nitrogen atom of iminodiacetate. The major species at pH 7.3. It is an ammonium ion derivative and a dicarboxylic acid dianion. It is a conjugate acid of an iminodiacetate.
IUPAC name: 2-(carboxylatomethylazaniumyl)acetate
SMILES: O=C([O-])CNCC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO4/c6-3(7)1-5-2-4(8)9/h5H,1-2H2,(H,6,7)(H,8,9)/p-1
Topological polar surface area: 96.9
XLogP: -2.0
The molecule is an allotrope of carbon with molecular formula C18 existing as a ring of eighteen carbon atoms, connected by alternating triple and single bonds. It is an elemental carbon and a carbocyclic compound.
IUPAC name: cyclooctadecanonayne
SMILES: c1c#cc#cc#cc#cc#cc#cc#cc#cc#1
SELFIES: [C][C][#C][C][#C][C][#C][C][#C][C][#C][C][#C][C][#C][C][#C][C][#Ring2][Ring1][C]
InChI: InChI=1S/C18/c1-2-4-6-8-10-12-14-16-18-17-15-13-11-9-7-5-3-1
Topological polar surface area: 0.0
XLogP: 3.5
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo group of 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid. It is a conjugate base of a 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid.
IUPAC name: 4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-1-sulfonate
SMILES: COc1ccccc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1[O-]
SELFIES: [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=C][O-1]
InChI: InChI=1S/C17H14N2O5S/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20/h2-10,20H,1H3,(H,21,22,23)/p-1
Topological polar surface area: 120.0
XLogP: 3.2
The molecule is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are octadecanoyl and (8Z,10Z,12Z,14Z)-eicosatetraenoyl respectively. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
IUPAC name: [(2R)-2-[(8Z,10Z,12Z,14Z)-icosa-8,10,12,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCC/C=C\C=C/C=C\C=C/CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C46H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,18,20,22-23,25,27,44H,6-13,15,17,19,21,24,26,28-43H2,1-5H3/b16-14-,20-18-,23-22-,27-25-/t44-/m1/s1
Topological polar surface area: 111.0
XLogP: 14.5
The molecule is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a polyphenol. It derives from a trans-chalcone.
IUPAC name: (E)-1-(2,4-dihydroxy-6-methoxy-3,5-dimethylphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
SMILES: COc1c(C)c(O)c(C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
SELFIES: [C][O][C][=C][Branch1][C][C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][O][=C][Ring1][#Branch2][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C18H18O5/c1-10-16(21)11(2)18(23-3)15(17(10)22)14(20)9-6-12-4-7-13(19)8-5-12/h4-9,19,21-22H,1-3H3/b9-6+
Topological polar surface area: 87.0
XLogP: 3.9
The molecule is a 26-oxo steroid resulting from the oxidation of (25R)-3beta,26-dihydroxycholest-5-en-7-one to the corresponding aldehyde. It is a 7-oxo steroid, a cholestanoid, a 26-oxo steroid, an oxysterol, a 3beta-sterol, a steroid aldehyde and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (2R,6R)-6-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-methylheptanal
SMILES: C[C@H](CCC[C@@H](C)C=O)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][#Branch2][C][C][C][C@@H1][Branch1][C][C][C][=O][C@H1][C][C][C@H1][C@@H1][C][=Branch1][C][=O][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][Ring2][Ring1][P][C]
InChI: InChI=1S/C27H42O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h15-18,20-23,25,29H,5-14H2,1-4H3/t17-,18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
Topological polar surface area: 54.4
XLogP: 6.0
The molecule is a hydroxybenzoate that is the conjugate base of mesalamine, arising from deprotonation of the carboxy group. It is a hydroxybenzoate and an aminobenzoate. It derives from a salicylate. It is a conjugate base of a mesalamine.
IUPAC name: 4-amino-2-carboxyphenolate
SMILES: Nc1ccc([O-])c(C(=O)O)c1
SELFIES: [N][C][=C][C][=C][Branch1][C][O-1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
InChI: InChI=1S/C7H7NO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,8H2,(H,10,11)/p-1
Topological polar surface area: 86.4
XLogP: 2.0
The molecule is a 2-hydroxy steroid that is estrone substituted by a hydroxy group at position 2. It has a role as a human metabolite. It is a 2-hydroxy steroid and a member of catechols. It derives from an estrone.
IUPAC name: (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES: C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][C][C@H1][Ring1][N][C@@H1][Ring1][S][C][C][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1
Topological polar surface area: 57.5
XLogP: 2.8
The molecule is a carboxybiphenyl that is [biphenyl]-2-carboxylic acid which is substituted by a hydroxy group at positions 3, 4' and 5', methoxy group at position 5 and a methyl group at position 2'. It is a a metabolite isolated from Alternaria and several other fungal species. It has a role as an antifungal agent and a fungal metabolite. It is a polyphenol, a carboxybiphenyl, an aromatic ether, a member of hydroxybiphenyls and a member of catechols.
IUPAC name: 2-(4,5-dihydroxy-2-methylphenyl)-6-hydroxy-4-methoxybenzoic acid
SMILES: COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][S][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C15H14O6/c1-7-3-11(16)12(17)6-9(7)10-4-8(21-2)5-13(18)14(10)15(19)20/h3-6,16-18H,1-2H3,(H,19,20)
Topological polar surface area: 107.0
XLogP: 2.9
The molecule is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It derives from a L-valine and a L-asparagine.
IUPAC name: (2S)-4-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-oxobutanoic acid
SMILES: CC(C)[C@H](N)C(O)=N[C@@H](CC(=N)O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
Topological polar surface area: 136.0
XLogP: -5.3
The molecule is a withanolide that is 5,6:22,26-diepoxyergost-24-ene substituted by hydroxy groups at positions 4, 19 and 27, a methoxy group at position 3 and oxo groups at positions 1 and 26. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a metabolite and a plant metabolite. It is a delta-lactone, a 27-hydroxy steroid, a 4-hydroxy steroid, a 19-hydroxy steroid, an ergostanoid, a primary alcohol, a secondary alcohol, a withanolide and an epoxy steroid.
IUPAC name: (1S,2S,5S,6S,7R,9R,11S,12S,15R,16S)-6-hydroxy-2-(hydroxymethyl)-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-methoxy-16-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
SMILES: CO[C@H]1CC(=O)[C@]2(CO)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O
SELFIES: [C][O][C@H1][C][C][=Branch1][C][=O][C@][Branch1][Ring1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][C][C@H1][C][C][Branch1][C][C][=C][Branch1][Ring1][C][O][C][=Branch1][C][=O][O][Ring1][#Branch2][C][C][C@H1][Ring2][Ring1][C][C@@H1][Ring2][Ring1][=Branch1][C][C@H1][O][C@][Ring1][Ring1][Ring2][Ring1][=N][C@H1][Ring2][Ring2][C][O]
InChI: InChI=1S/C29H42O8/c1-14-9-21(36-26(34)17(14)12-30)15(2)18-5-6-19-16-10-24-29(37-24)25(33)22(35-4)11-23(32)28(29,13-31)20(16)7-8-27(18,19)3/h15-16,18-22,24-25,30-31,33H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24+,25-,27+,28-,29-/m0/s1
Topological polar surface area: 126.0
XLogP: 2.7