Identification
| Names | Peonidin |
|---|---|
| Class | Flavonoids |
| Sub-Class | Anthocyanins |
| Family | Anthocyanins |
| Synonyms | 3,5,7,4'-Tetrahydroxy-3'-methoxyflavylium |
| Chemical Formula | C16H13O6 |
| Aglycones | Peonidin |
| PubChem ID | 441773 |
| CAS ID | 134-01-0 |
| ChEBI ID | - |
| SMILES | COC1=C(O)C=CC(=C1)C1=[O+]C2=CC(O)=CC(O)=C2C=C1O |
Peonidin
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 301.27 | 4 | 6 | 101.32 | -0.44 | 22 | 2 | 252.34 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 3.173 | 104.746 | Good | 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 | Non - Carcinogen | Toxic | Non - Mutagen | No Hit | Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.