Thamnolic acid
PubChem CID: 4316933
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| Compound Synonyms | Thamnolic acid, 5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acid, Thamnolate, CHEBI:144235, STL566018, AKOS030489253, 3-(3-Carboxy-2-hydroxy-4-methoxy-6-methylbenzoyloxy)-5-formyl-4,6-dihydroxy-2-methylbenzoate, 3-{[(3-carboxy-2-hydroxy-4-methoxy-6-methylphenyl)carbonyl]oxy}-5-formyl-4,6-dihydroxy-2-methylbenzoic acid |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(3-carboxy-2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-3-formyl-2,4-dihydroxy-6-methylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H16O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNCJCRJLNVRWJX-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.629 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.504 |
| Compound Name | Thamnolic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.069 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 420.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.245722000000001 |
| Inchi | InChI=1S/C19H16O11/c1-6-4-9(29-3)12(18(26)27)15(23)10(6)19(28)30-16-7(2)11(17(24)25)13(21)8(5-20)14(16)22/h4-5,21-23H,1-3H3,(H,24,25)(H,26,27) |
| Smiles | CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2C)C(=O)O)O)C=O)O)O)C(=O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Berberis Repens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Thalictrum Rugosum (Plant) Rel Props:Source_db:cmaup_ingredients