General Characteristics
2D structure
NatID 1467
Common Name NatID_1467
Molecular Formula C17H14O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 330.074 g/mol
Other names 22697-65-0

 

Representations
Smiles COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O
Inchi InChI=1S/C17H14O7/c1-22-16-10(19)7-11-12(13(16)20)14(21)17(23-2)15(24-11)8-3-5-9(18)6-4-8/h3-7,18-20H,1-2H3
Inchi Key DDNPCXHBFYJXBJ-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.59
TPSA 109.36
HBD 3
HBA 7
Rotatable Bonds 3
Aromatic Rings 3
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10105 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