8-Acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxychromen-4-one
PubChem CID: 72701894
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| Compound Synonyms | CHEMBL2429883 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 8-acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZKPEOCLCJZICW-UHFFFAOYSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -4.234 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.452 |
| Compound Name | 8-Acetyl-2-(3,4-dihydroxyphenyl)-6,7-dimethoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0659306153846155 |
| Inchi | InChI=1S/C19H16O7/c1-9(20)17-18-11(7-16(24-2)19(17)25-3)13(22)8-15(26-18)10-4-5-12(21)14(23)6-10/h4-8,21,23H,1-3H3 |
| Smiles | CC(=O)C1=C2C(=CC(=C1OC)OC)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all