Identification
| Names | Chicoric acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Hydroxycinnamic acids |
| Synonyms | Dicaffeoyl tartaric acid |
| Chemical Formula | C22H18O12 |
| Aglycones | Caffeic acid |
| PubChem ID | 5281764 |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC(=O)[C@H](OC(=O)C=CC1=CC(O)=C(O)C=C1)[C@H](C(O)=O)OC(=O)C=CC1=CC(O)=C(O)C=C1 |
Chicoric 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 |
|---|---|---|---|---|---|---|---|
| 474.37 | 6 | 12 | 208.12 | 1.27 | 34 | 11 | 385.95 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.39 | 211.956 | 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 | No Hit | No Hit |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.