Identification
| Names | Cyanidin 3-O-sophoroside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Anthocyanins |
| Family | Anthocyanins |
| Synonyms | Not Available |
| Chemical Formula | C27H31O16 |
| Aglycones | Cyanidin |
| PubChem ID | 11169452 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
Cyanidin 3-O-sophoroside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 611.53 | 11 | 16 | 270.61 | -4.41 | 43 | 7 | 499.05 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.729 | 277.245 | 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 | 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.