General Characteristics
2D structure
NatID 1455
Common Name NatID_1455
Molecular Formula C16H14O5
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 286.084 g/mol
Other names 61823-56-1

 

Representations
Smiles COc1cc(O)cc2c1C(=O)CC(c1ccc(O)cc1)O2
Inchi InChI=1S/C16H14O5/c1-20-14-6-11(18)7-15-16(14)12(19)8-13(21-15)9-2-4-10(17)5-3-9/h2-7,13,17-18H,8H2,1H3
Inchi Key CWZLMWSCLBFCBY-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.81
TPSA 75.99
HBD 2
HBA 5
Rotatable Bonds 2
Aromatic Rings 2
Heavy Atoms 21
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
10091 Achyrocline flaccida No Low Norbedo, C., Ferraro, G., & Coussio, J. D. (1982). A New Flavanone From Achyrocline flaccida. Journal of Natural Products, 45(5), 635–636. https://doi.org/10.1021/np50023a020

 

Bioassay ID NPASS ID Target Activity type Activity