Identification
| Names | Quercetin 3-O-(6"-malonyl-glucoside) |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavonols |
| Family | Flavonols |
| Synonyms | Not Available |
| Chemical Formula | C24H22O15 |
| Aglycones | Quercetin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC1C(O)C(COC(=O)CC(O)=O)OC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)C1O |
Quercetin 3-O-(6"-malonyl-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 |
|---|---|---|---|---|---|---|---|
| 550.42 | 8 | 15 | 253.88 | -0.66 | 39 | 8 | 435.96 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.11 | 254.146 | 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 | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.