Identification
| Names | Cyanidin 3-O-glucosyl-rutinoside |
|---|---|
| Class | Flavonoids |
| Sub-Class | Anthocyanins |
| Family | Anthocyanins |
| Synonyms | Not Available |
| Chemical Formula | C33H41O20 |
| Aglycones | Cyanidin |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | CC1OC(OCC2OC(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC=C(O)C(O)=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O |
Cyanidin 3-O-glucosyl-rutinoside
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 757.67 | 13 | 20 | 329.54 | -4.79 | 53 | 9 | 622.91 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -1.588 | 336.736 | 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 | Non - Toxic |
| VEGA | Non - Carcinogen | Toxicant | Non - Mutagen | Non - Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.