General Characteristics
2D structure
NatID 1512
Common Name NatID_1512
Molecular Formula C16H12O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 332.053 g/mol
Other names 64190-88-1

 

Representations
Smiles COc1c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c2c1=O
Inchi InChI=1S/C16H12O8/c1-23-16-14(22)11-10(5-9(19)12(20)13(11)21)24-15(16)6-2-3-7(17)8(18)4-6/h2-5,17-21H,1H3
Inchi Key QZAXKZRZMAXPSF-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.00
TPSA 140.59
HBD 5
HBA 8
Rotatable Bonds 2
Aromatic Rings 3
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10189 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