Identification
Names | Cyanidin 3-O-rutinoside |
---|---|
Class | Flavonoids |
Sub-Class | Anthocyanins |
Family | Anthocyanins |
Synonyms | Keracyanin ; Cyanidin 3-O-rhamnosyl-glucoside |
Chemical Formula | C27H31O15 |
Aglycones | Cyanidin |
PubChem ID | 441674 |
CAS ID | - |
ChEBI ID | 28064 |
SMILES | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
Cyanidin 3-O-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 |
---|---|---|---|---|---|---|---|
595.53 | 10 | 15 | 250.39 | -3.49 | 42 | 6 | 490.79 |
ADME Predicted Parameters*
Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
---|---|---|---|---|---|
0.159 | 256.429 | 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.