Identification

Names Procyanidin dimer B3
Class Flavonoids
Sub-Class Flavanols
Family Proanthocyanidin dimers
Synonyms C-(4a,8)-C
Chemical Formula C30H26O12
Aglycones Procyanidin dimer B3
PubChem ID 146798
CAS ID -
ChEBI ID -
SMILES [H][C@@]1([C@H](O)[C@H](OC2=CC(O)=CC(O)=C12)C1=CC(O)=C(O)C=C1)C1=C(O)C=C(O)C2=C1O[C@@H]([C@@H](O)C2)C1=CC(O)=C(O)C=C1

 


Procyanidin dimer B3

Physicochemical Properties

Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Topological Polar Surface Area miLogP Heavy Atom Count Rotatable Count Molecular Volume
578.53 10 12 220.75 2.58 42 3 475.67

ADME Predicted Parameters*

Alogp98 Polar Surface Area Absorption Plasma Protein Binding Blood Brain Barrier CYP2D6
3.565 226.015 Very Low Non - Binder Undefined 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 None Toxic
VEGA Non - Carcinogen Toxicant Non - Mutagen Non - Sensitizer Toxic


* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.