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.