General Characteristics
2D structure
NatID 1588
Common Name NatID_1588
Molecular Formula C18H16O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 344.090 g/mol
Other names 855-96-9

 

Representations
Smiles COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O
Inchi InChI=1S/C18H16O7/c1-22-12-5-4-9(6-10(12)19)13-7-11(20)16-14(25-13)8-15(23-2)18(24-3)17(16)21/h4-8,19,21H,1-3H3
Inchi Key KLAOKWJLUQKWIF-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.90
TPSA 98.36
HBD 2
HBA 7
Rotatable Bonds 4
Aromatic Rings 3
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 1
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10273 Stevia procumbens No Low Sosa, V. E., Gil, R., Oberti, J. C., Kulanthaivel, P., & Herz, W. (1985). Sesquiterpene Lactones and Flavones from Stevia procumbens. Journal of Natural Products, 48(2), 340–341. https://doi.org/10.1021/np50038a037

 

Bioassay ID NPASS ID Target Activity type Activity