[5-(5-Acetyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate
PubChem CID: 44559651
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| Compound Synonyms | CHEMBL462316 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-acetyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C23H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPRSKSMMRGABTA-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -4.395 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.183 |
| Compound Name | [5-(5-Acetyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8329856787878804 |
| Inchi | InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(29-5)22(18)32-12(2)25/h7-10H,1-6H3 |
| Smiles | CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)C)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all