General Characteristics
2D structure
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