General Characteristics
2D structure
NatID 955
Common Name NatID_955
Molecular Formula C20H20O4
Chemical Class Flavonoids > Flavans
Molecular Weight 324.136 g/mol
Other names

 

Representations
Smiles CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
Inchi InChI=1S/C20H20O4/c1-12(2)8-9-14-15(21)10-16(22)19-17(23)11-18(24-20(14)19)13-6-4-3-5-7-13/h3-8,10,18,21-22H,9,11H2,1-2H3/t18-/m0/s1
Inchi Key DAWSYIQAGQMLFS-SFHVURJKSA-N
3D Structure

 

Calculated Properties
clogP 4.31
TPSA 66.76
HBD 2
HBA 4
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9042 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