Identification
| Names | Vitisin A |
|---|---|
| Class | Flavonoids |
| Sub-Class | Anthocyanins |
| Family | Polymeric anthocyanins |
| Synonyms | Malvidin 3-O-glucoside pyruvic acid ; Malvidin 3-O-glucoside pyruvic adduct ; (cyclisation pyruvic at C4-C5) |
| Chemical Formula | C26H25O14 |
| Aglycones | Not Available |
| PubChem ID | 16131430 |
| CAS ID | 142449-89-6 |
| ChEBI ID | - |
| SMILES | COC1=CC(=CC(OC)=C1O)C1=[O+]C2=C3C(OC(=CC3=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=CC(O)=C2 |
Vitisin A
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 561.47 | 7 | 14 | 219.91 | -2.14 | 40 | 7 | 454.55 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.001 | 220.214 | 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 | No Hit | No Hit |
| TOPKAT | Non - Carcinogen | Toxic | Non - Mutagen | No Hit | Toxic |
| VEGA | Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.