introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a hydroxy-1,4-naphthoquinone that is ethane in which one of the carbons is substituted by two 3-hydroxy-1,4-naphthoquinon-2-yl groups. It has a role as an EC 1.3.1.22 [3-oxo-5alpha-steroid 4-dehydrogenase (NADP(+))] inhibitor, an antipruritic drug, a metabolite and a cyclooxygenase 2 inhibitor. It is a conjugate acid of an impatienol(2-).
IUPAC name: 4-hydroxy-3-[1-(1-hydroxy-3,4-dioxonaphthalen-2-yl)ethyl]naphthalene-1,2-dione
SMILES: CC(C1=C(O)c2ccccc2C(=O)C1=O)C1=C(O)c2ccccc2C(=O)C1=O
SELFIES: [C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][N][=O]
InChI: InChI=1S/C22H14O6/c1-10(15-17(23)11-6-2-4-8-13(11)19(25)21(15)27)16-18(24)12-7-3-5-9-14(12)20(26)22(16)28/h2-10,23-24H,1H3
Topological polar surface area: 109.0
XLogP: 2.0
The molecule is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole mesylate. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole mesylate and a (S)-tetrindole mesylate.
IUPAC name: 12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
SMILES: CS(=O)(=O)O.c1cc2c(cc1C1CCCCC1)c1c3n2CCNC3CCC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][O].[C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][N][Ring1][=N][C][C][N][C][Ring1][=Branch1][C][C][C][Ring1][#Branch2]
InChI: InChI=1S/C20H26N2.CH4O3S/c1-2-5-14(6-3-1)15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18;1-5(2,3)4/h9-10,13-14,18,21H,1-8,11-12H2;1H3,(H,2,3,4)
Topological polar surface area: 79.7
The molecule is an aminoglycoside composed of glucose deoxygenated at C-4 and C-6 and having benzyloxycarbonyl (Z)-protected aminoethyl, methyl and 3-hydroxy-3-methylbutanamido substituents at positions 1, 2 and 4, respectively. It is an aminoglycoside and a carbamate ester.
IUPAC name: benzyl N-[2-[(2S,3R,4S,5S,6R)-4-hydroxy-5-[(3-hydroxy-3-methylbutanoyl)amino]-3-methoxy-6-methyloxan-2-yl]oxyethyl]carbamate
SMILES: CO[C@H]1[C@@H](OCCN=C(O)OCc2ccccc2)O[C@H](C)[C@@H](N=C(O)CC(C)(C)O)[C@@H]1O
SELFIES: [C][O][C@H1][C@@H1][Branch2][Ring1][Ring1][O][C][C][N][=C][Branch1][C][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C22H34N2O8/c1-14-17(24-16(25)12-22(2,3)28)18(26)19(29-4)20(32-14)30-11-10-23-21(27)31-13-15-8-6-5-7-9-15/h5-9,14,17-20,26,28H,10-13H2,1-4H3,(H,23,27)(H,24,25)/t14-,17-,18+,19-,20+/m1/s1
Topological polar surface area: 136.0
XLogP: 0.6
The molecule is a disaccharide derivative consisting of an alpha-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-6 an alpha-D-glucosyluronic acid residue. It is a disaccharide derivative and a glycoside.
IUPAC name: (2S,3S,4S,5R,6S)-6-[[(2R,3S,4S,5R,6S)-6-(5-aminopentoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: NCCCCCO[C@H]1O[C@H](CO[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [N][C][C][C][C][C][O][C@H1][O][C@H1][Branch2][Ring1][=Branch2][C][O][C@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C17H31NO12/c18-4-2-1-3-5-27-16-12(23)9(20)8(19)7(29-16)6-28-17-13(24)10(21)11(22)14(30-17)15(25)26/h7-14,16-17,19-24H,1-6,18H2,(H,25,26)/t7-,8-,9+,10+,11+,12-,13-,14+,16+,17+/m1/s1
Topological polar surface area: 222.0
XLogP: -6.1
The molecule is a trialkyl phosphate, an organophosphate insecticide and an organochlorine compound. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a hydride of a bicyclo[3.2.0]hepta-2,6-diene.
IUPAC name: (7-chloro-6-bicyclo[3.2.0]hepta-2,6-dienyl) dimethyl phosphate
SMILES: COP(=O)(OC)OC1=C(Cl)C2C=CCC12
SELFIES: [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][C][C][=C][C][C][Ring1][Branch2][Ring1][Branch1]
InChI: InChI=1S/C9H12ClO4P/c1-12-15(11,13-2)14-9-7-5-3-4-6(7)8(9)10/h3-4,6-7H,5H2,1-2H3
Topological polar surface area: 44.8
XLogP: 1.3
The molecule is an organic heteroheptacyclic compound isolated from the fermentation culture broth of Actinoplanes sp. It is a broad-spectrum antifungal agent. It has a role as a metabolite and an antifungal agent. It is a member of phenols, an organochlorine compound, a secondary alcohol, a cyclic acetal, an ether, an organic heteroheptacyclic compound, a lactam and a member of hydrazines.
IUPAC name: (13R,20S,21R,24S,25S)-6-amino-7-butan-2-yl-10-chloro-3,24,28-trihydroxy-21-methoxy-14,16,19-trioxa-6-azaheptacyclo[15.11.1.02,11.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),7,10,17,22,27-octaene-5,26-dione
SMILES: CCC(C)c1cc2c(Cl)c3c(c(O)c2c(=O)n1N)-c1c(O)c2c(c4c1[C@@H](C3)OCO4)O[C@H]1[C@@H](C2=O)[C@@H](O)C=C[C@H]1OC
SELFIES: [C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Branch1][S][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=N][N][C][=C][Branch1][C][O][C][=C][Branch1][P][C][=C][Ring1][#Branch1][C@@H1][Branch1][Branch1][C][Ring2][Ring1][C][O][C][O][Ring1][#Branch1][O][C@H1][C@@H1][Branch1][Branch1][C][Ring1][=N][=O][C@@H1][Branch1][C][O][C][=C][C@H1][Ring1][=Branch2][O][C]
InChI: InChI=1S/C30H29ClN2O9/c1-4-10(2)13-7-11-18(30(38)33(13)32)24(35)17-12(23(11)31)8-16-20-21(17)26(37)22-25(36)19-14(34)5-6-15(39-3)27(19)42-29(22)28(20)41-9-40-16/h5-7,10,14-16,19,27,34-35,37H,4,8-9,32H2,1-3H3/t10?,14-,15+,16+,19+,27+/m0/s1
Topological polar surface area: 161.0
XLogP: 3.5
The molecule is a hydroxy fatty acid anion that is the conjugate base of (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (3R,6S)-6-hydroxy-3,7-dimethyloctanoic acid.
IUPAC name: (3R,6S)-6-hydroxy-3,7-dimethyloctanoate
SMILES: CC(C)[C@@H](O)CC[C@@H](C)CC(=O)[O-]
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H20O3/c1-7(2)9(11)5-4-8(3)6-10(12)13/h7-9,11H,4-6H2,1-3H3,(H,12,13)/p-1/t8-,9+/m1/s1
Topological polar surface area: 60.4
XLogP: 2.6
The molecule is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of Cys(IAN)-Gly; major species at pH 7.3. It is a tautomer of a Cys(IAN)-Gly.
IUPAC name: 2-[[(2R)-2-azaniumyl-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoyl]amino]acetate
SMILES: N#CC(SC[C@H](N)C(O)=NCC(=O)O)c1c[nH]c2ccccc12
SELFIES: [N][#C][C][Branch2][Ring1][C][S][C][C@H1][Branch1][C][N][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C15H16N4O3S/c16-5-13(10-6-18-12-4-2-1-3-9(10)12)23-8-11(17)15(22)19-7-14(20)21/h1-4,6,11,13,18H,7-8,17H2,(H,19,22)(H,20,21)/t11-,13?/m0/s1
Topological polar surface area: 162.0
XLogP: -1.1
The molecule is an L-proline derivative that is the ester obtained by formal condensation of the carboxy group of L-proline with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-proline derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a 3'-L-prolyl-AMP(1-).
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] (2S)-pyrrolidine-2-carboxylate
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OC(=O)[C@@H]2CCCN2)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-10(22)11(8(28-14)4-27-30(24,25)26)29-15(23)7-2-1-3-17-7/h5-8,10-11,14,17,22H,1-4H2,(H2,16,18,19)(H2,24,25,26)/t7-,8+,10+,11+,14+/m0/s1
Topological polar surface area: 204.0
XLogP: -5.1
The molecule is a C14 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It has a role as a bacterial metabolite and a fungal metabolite. It is a deuterated fatty acid, a long-chain fatty acid and a straight-chain saturated fatty acid. It derives from a tetradecanoic acid.
IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-heptacosadeuteriotetradecanoic acid
SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O
SELFIES: [2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][2H][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2
Topological polar surface area: 37.3
XLogP: 5.3
The molecule is a beta-alanine derivative arising from quaternisation of the nitrogen of beta-alanine with three methyl groups and removal of the proton attached to the carboxy group. It is an osmoprotective compound accumulated by most members of the highly stress-tolerant Plumbaginaceae family. It has a role as a plant metabolite. It is an amino-acid betaine and a beta-alanine derivative.
IUPAC name: 3-(trimethylazaniumyl)propanoate
SMILES: C[N+](C)(C)CCC(=O)[O-]
SELFIES: [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H13NO2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3
Topological polar surface area: 40.1
XLogP: 0.4
The molecule is a hydroxy fatty acid anion that is the conjugate base of 15-hydroxypalmitic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 15-hydroxypalmitic acid.
IUPAC name: 15-hydroxyhexadecanoate
SMILES: CC(O)CCCCCCCCCCCCCC(=O)[O-]
SELFIES: [C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H32O3/c1-15(17)13-11-9-7-5-3-2-4-6-8-10-12-14-16(18)19/h15,17H,2-14H2,1H3,(H,18,19)/p-1
Topological polar surface area: 60.4
XLogP: 6.1
The molecule is a benzoate ester that is propyl 4-hydroxybenzoate in which the phenolic hydrogen has been replaced by a sulfo group. It is an aryl sulfate and a benzoate ester. It derives from a 4-hydroxybenzoic acid. It is a conjugate acid of a propyl 4-hydroxybenzoate sulfate(1-).
IUPAC name: propyl 4-sulfooxybenzoate
SMILES: CCCOC(=O)c1ccc(OS(=O)(=O)O)cc1
SELFIES: [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O]
InChI: InChI=1S/C10H12O6S/c1-2-7-15-10(11)8-3-5-9(6-4-8)16-17(12,13)14/h3-6H,2,7H2,1H3,(H,12,13,14)
Topological polar surface area: 98.3
XLogP: 2.4
The molecule is an organic cation obtained by protonation of the tertiary amino function of eliglustat. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of an eliglustat.
IUPAC name: N-[(1R,2R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxy-3-pyrrolidin-1-ium-1-ylpropan-2-yl]octanamide
SMILES: CCCCCCCC(O)=[NH+][C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2
SELFIES: [C][C][C][C][C][C][C][C][Branch1][C][O][=NH1+1][C@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C23H36N2O4/c1-2-3-4-5-6-9-22(26)24-19(17-25-12-7-8-13-25)23(27)18-10-11-20-21(16-18)29-15-14-28-20/h10-11,16,19,23,27H,2-9,12-15,17H2,1H3,(H,24,26)/p+1/t19-,23-/m1/s1
Topological polar surface area: 72.2
XLogP: 3.7
The molecule is a member of the family of dapdiamides consisting of alanylisoleucine, in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide B zwitterion.
IUPAC name: (2S,3S)-2-[[(2S)-2-amino-3-[[(E)-4-amino-4-oxobut-2-enoyl]amino]propanoyl]amino]-3-methylpentanoic acid
SMILES: CC[C@H](C)[C@H](N=C(O)[C@@H](N)CN=C(O)/C=C/C(=N)O)C(=O)O
SELFIES: [C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][N][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=N][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H22N4O5/c1-3-7(2)11(13(21)22)17-12(20)8(14)6-16-10(19)5-4-9(15)18/h4-5,7-8,11H,3,6,14H2,1-2H3,(H2,15,18)(H,16,19)(H,17,20)(H,21,22)/b5-4+/t7-,8-,11-/m0/s1
Topological polar surface area: 165.0
XLogP: -4.5
The molecule is a hydrate that is the monohydrate form of tacrolimus. It has a role as an immunosuppressive agent. It contains a tacrolimus (anhydrous).
IUPAC name: (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone;hydrate
SMILES: C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC.O
SELFIES: [C][=C][C][C@@H1][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][Ring1][O][C][C@H1][O][C@@][Branch1][C][O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][/C][Branch1][C][C][=C][/C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][C][Ring2][Ring2][#C][=O][C@H1][Branch1][C][C][C][C@@H1][Ring2][Ring2][=Branch2][O][C].[O]
InChI: InChI=1S/C44H69NO12.H2O/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7;/h10,19,21,26,28-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3;1H2/b25-19+,27-21+;/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+;/m0./s1
Topological polar surface area: 179.0
The molecule is a dipeptide comprising tyrosine with a tyrosyl residue attached to the alpha-nitrogen and with each tyrosine residue being substituted at the 3- and 5-positions by iodine. It is a dipeptide and an organoiodine compound. It derives from a tyrosine.
IUPAC name: 2-[[2-amino-3-(4-hydroxy-3,5-diiodophenyl)propanoyl]amino]-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid
SMILES: NC(Cc1cc(I)c(O)c(I)c1)C(O)=NC(Cc1cc(I)c(O)c(I)c1)C(=O)O
SELFIES: [N][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][Branch1][C][O][=N][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O][C][Branch1][C][I][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI: InChI=1S/C18H16I4N2O5/c19-9-1-7(2-10(20)15(9)25)5-13(23)17(27)24-14(18(28)29)6-8-3-11(21)16(26)12(22)4-8/h1-4,13-14,25-26H,5-6,23H2,(H,24,27)(H,28,29)
Topological polar surface area: 133.0
XLogP: 1.0
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of ferulic acid. It derives from a coenzyme A and a ferulic acid. It is a conjugate acid of a feruloyl-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] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enethioate
SMILES: COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch2][#Branch1][=Branch2][/C][=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][=C][C][=C][Ring2][Branch1][#Branch2][O]
InChI: InChI=1S/C31H44N7O19P3S/c1-31(2,26(43)29(44)34-9-8-21(40)33-10-11-61-22(41)7-5-17-4-6-18(39)19(12-17)52-3)14-54-60(50,51)57-59(48,49)53-13-20-25(56-58(45,46)47)24(42)30(55-20)38-16-37-23-27(32)35-15-36-28(23)38/h4-7,12,15-16,20,24-26,30,39,42-43H,8-11,13-14H2,1-3H3,(H,33,40)(H,34,44)(H,48,49)(H,50,51)(H2,32,35,36)(H2,45,46,47)/b7-5+/t20-,24-,25-,26+,30-/m1/s1
Topological polar surface area: 418.0
XLogP: -3.9
The molecule is a synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by replacement of the methyl group at position 3 of the isochromene ring with a 4-carboxybutyl group. It has a role as a hapten. It is a N-acyl-L-phenylalanine, a member of isochromanes, a monocarboxylic acid amide, an organochlorine compound and a diastereoisomeric mixture. It derives from an ochratoxin A.
IUPAC name: 5-[7-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-5-chloro-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]pentanoic acid
SMILES: O=C(O)CCCCC1Cc2c(Cl)cc(C(O)=N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][=C][Branch1][C][Cl][C][=C][Branch2][Ring1][#Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][O]
InChI: InChI=1S/C24H24ClNO8/c25-17-12-16(22(30)26-18(23(31)32)10-13-6-2-1-3-7-13)21(29)20-15(17)11-14(34-24(20)33)8-4-5-9-19(27)28/h1-3,6-7,12,14,18,29H,4-5,8-11H2,(H,26,30)(H,27,28)(H,31,32)/t14?,18-/m0/s1
Topological polar surface area: 150.0
XLogP: 4.9
The molecule is a monosaccharide sulfate that is D-glucuronic acid esterified at O-3 by sulfuric acid. It derives from an aldehydo-D-glucuronic acid.
IUPAC name: (2S,3R,4S,5R)-2,3,5-trihydroxy-6-oxo-4-sulfooxyhexanoic acid
SMILES: O=C[C@H](O)[C@@H](OS(=O)(=O)O)[C@H](O)[C@H](O)C(=O)O
SELFIES: [O][=C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H10O10S/c7-1-2(8)5(16-17(13,14)15)3(9)4(10)6(11)12/h1-5,8-10H,(H,11,12)(H,13,14,15)/t2-,3+,4-,5+/m0/s1
Topological polar surface area: 187.0
XLogP: -3.6
The molecule is a diterpenoid of the class of daphnane-type terpenes. It is isolated from Trigonostemon reidioides and has been shown to exhibit insecticidal activity. It has a role as a metabolite and an insecticide. It is a diterpenoid, an epoxide, an ortho ester and a terpene lactone.
IUPAC name: [(1R,2S,3S,5R,6S,7S,8R,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-24,31,33-trimethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.119,22.01,8.02,26.03,5.07,11.025,30]tritriaconta-14,16-dien-18-yl] 3-methylbutanoate
SMILES: CC(C)CC(=O)O[C@@H]1/C=C\C=C\C(=O)O[C@H]2CC[C@@H]3[C@]2(O)[C@H](O)[C@@]2(CO)O[C@H]2[C@H]2[C@H]4O[C@]5(c6ccccc6)O[C@@H]([C@@H](C)[C@@]23O5)[C@@]4(O)[C@](C)(O)C[C@H]2CC[C@H]1[C@H]2C
SELFIES: [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C@@H1][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C@H1][C][C][C@@H1][C@][Ring1][Branch1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][Ring1][C][O][O][C@H1][Ring1][Branch1][C@H1][C@H1][O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C@@H1][Branch1][=C][C@@H1][Branch1][C][C][C@@][Ring1][#C][Ring2][Ring1][=Branch2][O][Ring1][=N][C@@][Ring1][S][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C][C@H1][C][C][C@H1][Ring2][Ring2][#C][C@H1][Ring1][Branch1][C]
InChI: InChI=1S/C43H56O13/c1-22(2)19-32(46)51-28-13-9-10-14-31(45)52-30-18-17-29-40(30,49)37(47)39(21-44)35(53-39)33-36-42(50,38(5,48)20-25-15-16-27(28)23(25)3)34-24(4)41(29,33)56-43(54-34,55-36)26-11-7-6-8-12-26/h6-14,22-25,27-30,33-37,44,47-50H,15-21H2,1-5H3/b13-9-,14-10+/t23-,24+,25+,27-,28+,29+,30-,33-,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-/m0/s1
Topological polar surface area: 194.0
XLogP: 3.4
The molecule is an isoquinoline alkaloid that is 13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene substituted at positions 2, 3, 8 and 9 by methoxy groups. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound and a tertiary amino compound.
IUPAC name: 4,5,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILES: COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1C
SELFIES: [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][Branch1][Branch1][C][Ring2][Ring1][Ring2][N][Ring1][#C][C]
InChI: InChI=1S/C21H25NO4/c1-22-16-6-12-8-18(23-2)20(25-4)10-14(12)17(22)7-13-9-19(24-3)21(26-5)11-15(13)16/h8-11,16-17H,6-7H2,1-5H3
Topological polar surface area: 40.2
XLogP: 3.3
The molecule is a sesquiterpenoid that is (+)-alpha-santalene in which one of the methyl groups attached to the C=C double bond has been oxidised to form the corresponding carboxylic acid. It has a role as an insecticide and a plant metabolite. It is a bridged compound, a sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of a (+)-alpha-santalene.
IUPAC name: (E)-5-[(1R,3R,6S)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enoic acid
SMILES: C/C(=C\CC[C@]1(C)C2C[C@@H]3[C@H](C2)C31C)C(=O)O
SELFIES: [C][/C][=Branch2][Ring1][#Branch1][=C][\C][C][C@][Branch1][C][C][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Ring1][Branch2][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H22O2/c1-9(13(16)17)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h5,10-12H,4,6-8H2,1-3H3,(H,16,17)/b9-5+/t10?,11-,12+,14-,15?/m1/s1
Topological polar surface area: 37.3
XLogP: 3.9