Identification
| Names | Caffeoyl glucose |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Hydroxycinnamic acids |
| Synonyms | Not Available |
| Chemical Formula | C15H18O9 |
| Aglycones | Caffeic acid |
| PubChem ID | - |
| CAS ID | - |
| ChEBI ID | - |
| SMILES | OC[C@H]1O[C@@H](OC(=O)C=CC2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
Caffeoyl glucose
Physicochemical Properties
| Molecular weight | Hydrogen Bond Donor count | Hydrogen Bond Acceptor count | Topological Polar Surface Area | miLogP | Heavy Atom Count | Rotatable Count | Molecular Volume |
|---|---|---|---|---|---|---|---|
| 342.3 | 6 | 9 | 156.91 | -0.77 | 24 | 5 | 286.62 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| -0.487 | 160.054 | 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 | Plausible | No Hit |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Unknown |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.