Identification
| Names | 4,5-Dicaffeoylquinic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Hydroxycinnamic acids |
| Synonyms | Not Available |
| Chemical Formula | C25H24O12 |
| Aglycones | Caffeic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | O[C@@H]1C[C@](O)(C[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@@H]1OC(=O)C=CC1=CC(O)=C(O)C=C1)C(O)=O |
4,5-Dicaffeoylquinic 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 |
|---|---|---|---|---|---|---|---|
| 516.46 | 7 | 12 | 211.28 | 1.21 | 37 | 9 | 431.08 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 1.687 | 215.471 | 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 | Carcinogen | Non - Toxicant | Non - Mutagen | Non - Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.