Identification
| Names | Rosmarinic acid |
|---|---|
| Class | Phenolic acids |
| Sub-Class | Hydroxycinnamic acids |
| Family | Hydroxycinnamic acids |
| Synonyms | Not Available |
| Chemical Formula | C18H16O8 |
| Aglycones | Caffeic acid |
| PubChem ID | 5281792 |
| CAS ID | 537-15-5 |
| ChEBI ID | 17226 |
| SMILES | OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)C=CC1=CC(O)=C(O)C=C1 |
Rosmarinic 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 |
|---|---|---|---|---|---|---|---|
| 360.32 | 5 | 8 | 144.52 | 1.63 | 26 | 7 | 303.54 |
ADME Predicted Parameters*
| Alogp98 | Polar Surface Area | Absorption | Plasma Protein Binding | Blood Brain Barrier | CYP2D6 |
|---|---|---|---|---|---|
| 2.706 | 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 | Plausible |
| TOPKAT | Non - Carcinogen | No Hit | Non - Mutagen | No Hit | Non - Toxic |
| VEGA | Non - Carcinogen | Non - Toxicant | Non - Mutagen | Sensitizer | Toxic |
* The values predicted by softwares. ADME - TOPKAT, Toxicity - Derek Nexus, TOPKAT and VEGA.