Identification
| Names | Quercetin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Flavonols |
| Synonyms | 3,5,7,3',4'-Pentahydroxyflavone |
| Chemical Formula | C15H10O7 |
| Aglycones | Quercetin |
| PubChem ID | 5280343 |
| CAS ID | 117-39-5 |
| ChEBI ID | 16243 |
| SMILES | OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1 |
Quercetin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 302.24 | 5 | 7 | 131.35 | 1.68 | 22 | 1 | 240.08 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.63 | 130.308 | Moderate | Non - Binder | Undefined | 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.