Identification
| Names | Quercetin 3-O-glucuronide |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Flavonols |
| Synonyms | Not Available |
| Chemical Formula | C21H18O13 |
| Aglycones | Quercetin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O |
Quercetin 3-O-glucuronide
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 478.36 | 8 | 13 | 227057 | -0.349 | 34 | 4 | 374.39 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.172 | 227.915 | 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 | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.