General Characteristics
| NatID | 104 |
| Common Name | Hesperetin |
| Molecular Formula | C16H14O6 |
| Chemical Class | Flavonoids > O-methylated flavonoids |
| Molecular Weight | 302.079 g/mol |
| Other names |
Representations
| Smiles | COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O |
| Inchi | InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 |
| Inchi Key | AIONOLUJZLIMTK-AWEZNQCLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.52 |
| TPSA | 96.22 |
| HBD | 3 |
| HBA | 6 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 2 |
| Heavy Atoms | 22 |
| Aromatic Carbocycles | 2 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9073 | Dalea elegans | No | Very High | Peralta, M., Calise, M., Fornari, M., Ortega, M., Diez, R., Cabrera, J., & Pérez, C. (2012). A Prenylated Flavanone from Dalea elegans Inhibits Rhodamine 6 G Efflux and Reverses Fluconazole-Resistance in Candida albicans. Planta Medica, 78(10), 981–987. https://doi.org/10.1055/s-0031-1298627 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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