General Characteristics
2D structure
NatID 107
Common Name 7-Hydroxy-5-methoxy-6,8-methylflavanone (comptonin)
Molecular Formula C17H16O4
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 284.105 g/mol
Other names

 

Representations
Smiles COc1c(C)c(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2
Inchi InChI=1S/C17H16O4/c1-10-12(18)8-15-16(17(10)20-2)13(19)9-14(21-15)11-6-4-3-5-7-11/h3-8,14,18H,9H2,1-2H3/t14-/m0/s1
Inchi Key VWTJLHQGHXGHKG-AWEZNQCLSA-N
3D Structure

 

Calculated Properties
clogP 3.42
TPSA 55.76
HBD 1
HBA 4
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9040 Dalea elegans No Very High Peralta, M. A., Santi, M. D., Agnese, A. M., Cabrera, J. L., & Ortega, M. G. (2014). Flavanoids from Dalea elegans: Chemical reassignment and determination of kinetics parameters related to their anti-tyrosinase activity. Phytochemistry Letters, 10, 260–267. https://doi.org/10.1016/j.phytol.2014.10.012

 

Bioassay ID NPASS ID Target Activity type Activity