Identification

Names 3-p-Coumaroylquinic acid
Class Phenolic acids
Sub-Class Hydroxycinnamic acids
Family Hydroxycinnamic acids
Synonyms Not Available
Chemical Formula C16H18O8
Aglycones p-Coumaric acid
PubChem ID -
CAS ID -
ChEBI ID -
SMILES O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)C=CC2=CC=C(O)C=C2)[C@H]1O)C(O)=O

 


3-p-Coumaroylquinic acid

Physicochemical Properties

Molecular weight Hydrogen Bond Donor count Hydrogen Bond Acceptor count Topological Polar Surface Area miLogP Heavy Atom Count Rotatable Count Molecular Volume
338.31 5 8 144.52 0.04 24 5 288.25

ADME Predicted Parameters*

Alogp98 Polar Surface Area Absorption Plasma Protein Binding Blood Brain Barrier CYP2D6
-0.098 147.609 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 No Hit No Hit
TOPKAT Non - Carcinogen Toxic Non - Mutagen Mild Non - Toxic
VEGA Non - Carcinogen Non - Toxicant Non - Mutagen Sensitizer Non-Toxic


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