General Characteristics
2D structure
NatID 1510
Common Name NatID_1510
Molecular Formula C18H16O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 360.085 g/mol
Other names 548-74-3

 

Representations
Smiles COc1ccc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)cc1O
Inchi InChI=1S/C18H16O8/c1-23-10-5-4-8(6-9(10)19)17-18(25-3)16(22)13-11(26-17)7-12(24-2)14(20)15(13)21/h4-7,19-21H,1-3H3
Inchi Key UQBUUCDVKDSHCE-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.60
TPSA 118.59
HBD 3
HBA 8
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 26
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
10187 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