Identification
| Names | Quercetin 3-O-glucoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Flavonols |
| Synonyms | Isoquercitrin ; Isoquercetin |
| Chemical Formula | C21H20O12 |
| Aglycones | Quercetin |
| PubChem ID | 5280804 |
| CAS ID | 21637-25-2 |
| ChEBI ID | 28299 |
| SMILES | OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
Quercetin 3-O-glucoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 464.38 | 8 | 12 | 210.5 | -0.36 | 33 | 4 | 372.21 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.299 | 210.615 | Very Low | 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 | Non - Mutagen | None | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.