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Atranorin

PubChem CID: 68066

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Compound Synonyms Atranorin, 479-20-9, Atranoric acid, Atranorine, Parmelin, Usnarin, Antranoric acid, Parmelin acid, Usnarin acid, 3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate, NSC 249980, NSC 685591, NSC-685591, EINECS 207-527-7, UNII-450U2VJ2VG, 450U2VJ2VG, Benzoic acid,3-formyl-2,4-dihydroxy-6-methyl-,3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester, ATRANORIN [MI], NSC-249980, 3-formyl-2,4-dihydroxy-6-methylbenzoic acid 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester, CHEMBL173395, Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester, DTXSID10197319, NSC685591, Isophthalaldehydic acid, 2,4-dihydroxy-6-methyl-, 4-ester with methyl 3,6-dimethyl-beta-resorcylate, Isophthalaldehydic acid, 2,4-dihydroxy-6-methyl-, 4-ester with methyl 3,6-dimethyl-.beta.-resorcylate, Benzoic acid,4-dihydroxy-6-methyl-, 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester, Isophthalaldehydic acid,4-dihydroxy-6-methyl-, 4-ester with methyl 3,6-dimethyl-.beta.-resorcylate, MFCD00016597, (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate, Atranorin (Standard), Spectrum_000143, SpecPlus_000239, Atranoric acid, Parmelin, Spectrum2_001749, Spectrum3_001716, Spectrum4_001700, Spectrum5_000380, BSPBio_003332, KBioGR_002000, KBioSS_000623, SPECTRUM200034, DivK1c_006335, SPBio_001858, SCHEMBL1370191, HY-N2907R, KBio1_001279, KBio2_000623, KBio2_003191, KBio2_005759, KBio3_002552, DTXCID70119810, CHEBI:144119, HY-N2907, NSC87512, BDBM50056919, CCG-38801, NSC-87512, NSC249980, AKOS024319117, FA64948, SDCCGMLS-0066426.P001, NCGC00095465-01, NCGC00095465-02, DA-61304, MS-26044, CS-0023502, NS00031734, G12060, SR-05000002629, SR-05000002629-1, Q27258788, (3-hydroxy-4-methoxycarbonyl-2,5-dimethyl-phenyl) 3-formyl-2,4-dihydroxy-6-methyl-benzoate, 3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoate #, Methyl 4-(3-formyl-2,4-dihydroxy-6-methyl-benzoyloxy)-2-hydroxy- 3,6-dimethyl-benzoate, Methyl 4-(3-formyl-2,4-dihydroxy-6-methyl-benzoyloxy)-2-hydroxy-3,6-dimethyl-benzoate, 3-Hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoic acid, 4-Hydroxy-3-(methoxycarbonyl)-2,5-dimethylphenyl 3-formyl-2,4-dihydroxy-6-methylbenzoic acid, Benzoic acid, 3-formyl-2,4-dihydroxy-6-methyl-, 3-hydroxy-4-(methoxycarbonyl)-2,5-dimethylphenyl ester (9CI), Isophthalaldehydic acid, 2,4-dihydroxy-6-methyl-, 4-ester with methyl 3,6-dimethyl-beta-resorcylate (8CI), methyl 1-(3-formyl-2,4-dihydroxy-6-methylphenylcarbonyloxy)-3-hydroxy-2,5-dimethyl-4-benzenecarboxylate
Topological Polar Surface Area 130.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 564.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q7ZJM1, P18031, P08684, Q9NUW8, Q9Y6L6, Q9NPD5, O14684, n.a.
Iupac Name (3-hydroxy-4-methoxycarbonyl-2,5-dimethylphenyl) 3-formyl-2,4-dihydroxy-6-methylbenzoate
Prediction Hob 0.0
Target Id NPT178, NPT109, NPT956
Xlogp 4.3
Molecular Formula C19H18O8
Prediction Swissadme 0.0
Inchi Key YLOYKYXNDHOHHT-UHFFFAOYSA-N
Fcsp3 0.2105263157894736
Logs -3.914
Rotatable Bond Count 6.0
Logd 2.767
Compound Name Atranorin
Prediction Hob Swissadme 0.0
Exact Mass 374.1
Formal Charge 0.0
Monoisotopic Mass 374.1
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 374.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.82172788888889
Inchi InChI=1S/C19H18O8/c1-8-5-12(21)11(7-20)17(23)15(8)19(25)27-13-6-9(2)14(18(24)26-4)16(22)10(13)3/h5-7,21-23H,1-4H3
Smiles CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)OC)O)C)O)C=O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0