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Asterric Acid

PubChem CID: 3080568

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Compound Synonyms Asterric acid, 577-64-0, J3Q23XL4KN, 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid, Benzoic acid, 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxy-, 1-methyl ester, UNII-J3Q23XL4KN, MLS000863583, CHEMBL469424, XOKVHFNTYHPEHN-UHFFFAOYSA-, DTXSID60206405, SMR000440714, 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-meta??hyl-benzoic acid, MEGxm0_000244, SCHEMBL6046569, ACon0_000930, ACon1_001529, BDBM50711, cid_3080568, TAN-1415A, DTXCID20128896, CHEBI:201421, HMS2270H17, MFCD00216131, AKOS040744937, NCGC00180411-01, Asterric acid, >=95% (LC/MS-ELSD), DB-127036, HY-119843, CS-0078118, L007432, BRD-K20637966-001-01-0, Q15410258, Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate, 2-(2-(methoxycarbonyl)-4-hydroxy-6-methoxyphenoxy)-6-hydroxy-4-methylbenzoic acid, 2-(2-carbomethoxy-4-hydroxy-6-methoxy-phenoxy)-6-hydroxy-4-methyl-benzoic acid, 2-(2-methoxy-6-methoxycarbonyl-4-oxidanyl-phenoxy)-4-methyl-6-oxidanyl-benzoic acid, 2-Hydroxy-6-(4-hydroxy-2-methoxy-6-(methoxycarbonyl)phenoxy)-4-methylbenzoic acid
Topological Polar Surface Area 123.0
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 25.0
Isotope Atom Count 0.0
Molecular Complexity 481.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P26684, P9WMN3, P46063, B2RXH2, Q07817, P10636, P14618, P51450, Q962Y6, Q9F4F7, Q07820, O97447, O15118, P54132, P06746, O75164, Q16236, Q9UBT2, Q96KQ7, Q9UIF8, Q96QE3, P11473, O95149, P83916, P39748, Q9UNA4, Q9Y253, Q9UBT6, P84022, Q13671, P07378, O75496, P63165, O94925, Q13951, Q99700, P43220, Q14191, Q9NUW8, Q4GZG4, O75874, Q9NR56, P27695, O95398
Iupac Name 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
Prediction Hob 1.0
Target Id NPT47, NPT48, NPT2796, NPT51, NPT52, NPT57, NPT538, NPT58, NPT59
Xlogp 3.0
Molecular Formula C17H16O8
Prediction Swissadme 0.0
Inchi Key XOKVHFNTYHPEHN-UHFFFAOYSA-N
Fcsp3 0.1764705882352941
Logs -3.022
Rotatable Bond Count 6.0
Logd 3.645
Compound Name Asterric Acid
Prediction Hob Swissadme 0.0
Exact Mass 348.085
Formal Charge 0.0
Monoisotopic Mass 348.085
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 348.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.8550034
Inchi InChI=1S/C17H16O8/c1-8-4-11(19)14(16(20)21)12(5-8)25-15-10(17(22)24-3)6-9(18)7-13(15)23-2/h4-7,18-19H,1-3H3,(H,20,21)
Smiles CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)O)O
Nring 2.0
Defined Bond Stereocenter Count 0.0