Identification
| Names | 3,7-Dimethylquercetin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Methoxyflavonols |
| Synonyms | 5,3',4'-Trihydroxy-3,7-dimethoxyflavone |
| Chemical Formula | C17H14O7 |
| Aglycones | 3,7-Dimethylquercetin |
| PubChem ID | 5280417 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC(O)=C(O)C=C1 |
3,7-Dimethylquercetin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 330.29 | 3 | 7 | 109.36 | 2.5 | 24 | 3 | 275.14 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.082 | 106.537 | Good | Non - Binder | Low | Non - Inhibitor |
Toxicity Predicted Parameters*
| Software | Carcinogenicity | Developmental Toxicity | Mutagenicity (Ames) | Skin Sensitisation | Hepatotoxicity |
|---|---|---|---|---|---|
| Derek Nexus | No Hit | No Hit | No Hit | Plausible | No Hit |
| TOPKAT | Carcinogen | Toxic | Mutagen | None | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.