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 |
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