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.