Miriquidic acid
PubChem CID: 90471729
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| Compound Synonyms | Miriquidic acid, Miriquidate, 2-hydroxy-4-(2-hydroxy-4-methoxy-6-(3-oxopentyl)benzoyl)oxy-6-pentylbenzoic acid, 2-Hydroxy-4-(2-hydroxy-4-methoxy-6-(3-oxopentyl)benzoyloxy)-6-pentylbenzoate, 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(3-oxopentyl)benzoyl]oxy-6-pentylbenzoic acid, 2-Hydroxy-4-[2-hydroxy-4-methoxy-6-(3-oxopentyl)benzoyloxy]-6-pentylbenzoate, CHEBI:144272 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 650.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-4-[2-hydroxy-4-methoxy-6-(3-oxopentyl)benzoyl]oxy-6-pentylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 6.0 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCYIOAVHQGSYLP-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.859 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.554 |
| Compound Name | Miriquidic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.89273430909091 |
| Inchi | InChI=1S/C25H30O8/c1-4-6-7-8-15-12-19(14-20(27)22(15)24(29)30)33-25(31)23-16(9-10-17(26)5-2)11-18(32-3)13-21(23)28/h11-14,27-28H,4-10H2,1-3H3,(H,29,30) |
| Smiles | CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)OC)CCC(=O)CC)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Source_db:cmaup_ingredients