General Characteristics
2D structure
NatID 1508
Common Name NatID_1508
Molecular Formula C17H14O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 346.069 g/mol
Other names 36034-36-3

 

Representations
Smiles COc1cc(-c2oc3cc(O)c(O)c(O)c3c(=O)c2OC)ccc1O
Inchi InChI=1S/C17H14O8/c1-23-10-5-7(3-4-8(10)18)16-17(24-2)15(22)12-11(25-16)6-9(19)13(20)14(12)21/h3-6,18-21H,1-2H3
Inchi Key ZEECPORNNVVCTB-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
10185 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