Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-
PubChem CID: 167666
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| Compound Synonyms | Barbatic acid, 17636-16-7, 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid, Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl-, Barbatinic acid, SMR000386935, Barbatinsaure, MLS000563514, MLS001049103, CHEMBL1902081, SCHEMBL18622144, DTXSID40170115, CHEBI:144123, HMS2270A11, SAA63616, HY-N10981, NSC703214, STL564992, AKOS030496239, NSC-703214, NCGC00247584-01, DA-71292, 2-hydroxy-4-{[(2-hydroxy-4-methoxy-3,6-dimethylphenyl)carbonyl]oxy}-3,6-dimethylbenzoic acid |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 522.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11473, Q9UNA4, P84022, O75496, Q9NUW8, P37840, O94782, Q03431, P53350, P63092 |
| Iupac Name | 2-hydroxy-4-(2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy-3,6-dimethylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C19H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMKBRSYSHBPUPY-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.912 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.92 |
| Compound Name | Benzoic acid, 2-hydroxy-4-((2-hydroxy-4-methoxy-3,6-dimethylbenzoyl)oxy)-3,6-dimethyl- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.027933261538462 |
| Inchi | InChI=1S/C19H20O7/c1-8-7-13(11(4)16(20)14(8)18(22)23)26-19(24)15-9(2)6-12(25-5)10(3)17(15)21/h6-7,20-21H,1-5H3,(H,22,23) |
| Smiles | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Entada Pursaetha (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycopodium Clavatum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Usnea Longissima (Plant) Rel Props:Source_db:npass_chem_all