General Characteristics
2D structure
NatID 1468
Common Name NatID_1468
Molecular Formula C17H14O8
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 346.069 g/mol
Other names 5188-73-8

 

Representations
Smiles COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O
Inchi InChI=1S/C17H14O8/c1-23-16-10(20)6-11-12(13(16)21)14(22)17(24-2)15(25-11)7-3-4-8(18)9(19)5-7/h3-6,18-21H,1-2H3
Inchi Key KIGVXRGRNLQNNI-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
10106 Acanthospermum australe No Low Debenedetti, S., Martino, V., Palacios, P., & Coussio, J. D. (1987). 6-Methoxy Flavonoids from Acanthospermum australe. Journal of Natural Products, 50(2), 325–325. https://doi.org/10.1021/np50050a054

 

Bioassay ID NPASS ID Target Activity type Activity