Identification
| Names | Apigenin 7-O-diglucuronide |
|---|---|
| Class | Flavonoids |
| Sub-Class | Flavones |
| Family | Flavones |
| Synonyms | Not Available |
| Chemical Formula | C27H26O17 |
| Aglycones | Apigenin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@H]2OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)=O)O[C@@H]([C@H]1O)C(O)=O |
Apigenin 7-O-diglucuronide
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 622.49 | 9 | 17 | 283.34 | -1.27 | 44 | 7 | 492.65 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -1.011 | 283.892 | 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 | Equivocal | No Hit |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.