General Characteristics
2D structure
NatID 1669
Common Name NatID_1669
Molecular Formula C17H16O7
Chemical Class Flavonoids > O-methylated flavonoids
Molecular Weight 332.090 g/mol
Other names 100009-93-6

 

Representations
Smiles COc1cc([C@@H]2CC(=O)c3c(O)cc(O)c(OC)c3O2)ccc1O
Inchi InChI=1S/C17H16O7/c1-22-14-5-8(3-4-9(14)18)13-7-11(20)15-10(19)6-12(21)16(23-2)17(15)24-13/h3-6,13,18-19,21H,7H2,1-2H3/t13-/m0/s1
Inchi Key SIBOXXWFOGWBSM-ZDUSSCGKSA-N
3D Structure

 

Calculated Properties
clogP 2.53
TPSA 105.45
HBD 3
HBA 7
Rotatable Bonds 3
Aromatic Rings 2
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 7

 

Experiments
EID Source Semisynthetic? Confidence level References
10372 Achyrocline tomentosa No Low Ferraro, G. E., Martino, V. S., Villar, S. I., & Coussio, J. D. (1985). Flavonoids from Achyrocline tomentosa. Journal of Natural Products, 48(5), 817–818. https://doi.org/10.1021/np50041a019

 

Bioassay ID NPASS ID Target Activity type Activity