Identification

Names Medioresinol
Class Lignans
Sub-Class Lignans
Family Lignans
Synonyms Not Available
Chemical Formula C21H24O7
Aglycones Medioresinol
PubChem ID 332425
CAS ID -
ChEBI ID -
SMILES [H][C@]12COC(C3=CC(OC)=C(O)C(OC)=C3)[C@@]1([H])CO[C@@H]2C1=CC(OC)=C(O)C=C1

 


Medioresinol

Physicochemical Properties

Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Topological Polar Surface Area miLogP Heavy Atom Count Rotatable Count Molecular Volume
388.42 2 7 86.63 2.6 28 5 345.32

ADME Predicted Parameters*

Alogp98 Polar Surface Area Absorption Plasma Protein Binding Blood Brain Barrier CYP2D6
2.167 86.281 Good Binder Low 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 Carcinogen Toxic Non - Mutagen Mild Toxic
VEGA Non - Carcinogen Toxicant Non - Mutagen Non - Sensitizer Unknown


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