General Characteristics
2D structure
NatID 1670
Common Name NatID_1670
Molecular Formula C17H14O6
Chemical Class Flavonoids > Flavones
Molecular Weight 314.079 g/mol
Other names 22399-73-1

 

Representations
Smiles COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC
Inchi InChI=1S/C17H14O6/c1-21-11-8-10(18)12-13(19)14(20)15(9-6-4-3-5-7-9)23-17(12)16(11)22-2/h3-8,18,20H,1-2H3
Inchi Key CILMBWBPHLLNEH-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.89
TPSA 89.13
HBD 2
HBA 6
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 23
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
10373 Achyrocline tomentosa No Low Ferraro, G. E., Martino, V. S., Villar, S. I., & Coussio, J. D. (1985). Flavonoids from Achyrocline tomentosa. Journal of Natural Products, 48(5), 817–818. https://doi.org/10.1021/np50041a019

 

Bioassay ID NPASS ID Target Activity type Activity