General Characteristics
2D structure
NatID 1511
Common Name NatID_1511
Molecular Formula C17H14O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 346.069 g/mol
Other names 59171-23-2

 

Representations
Smiles COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1O
Inchi InChI=1S/C17H14O8/c1-23-11-6-10-12(14(21)13(11)20)15(22)17(24-2)16(25-10)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
Inchi Key WGWGXVOAFMLMJZ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.30
TPSA 129.59
HBD 4
HBA 8
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10188 Pterocaulon purpurascens No Low Debenedetti, S. L., Nadinic, E. L., Gomez, M. A., & Coussio, J. D. (1987). Polyphenols Isolated from Pterocaulon purpurascens, I. 6-Hydroxyflavonoids. Journal of Natural Products, 50(3), 512–513. https://doi.org/10.1021/np50051a033

 

Bioassay ID NPASS ID Target Activity type Activity