General Characteristics
2D structure
NatID 204
Common Name trans-Ferulic acid O-hexan-3-onyl-ether,3-Methoxy-4-(3-Oxohexyloxy)Benzeneacrylic Acid
Molecular Formula C16H20O5
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 292.131 g/mol
Other names

 

Representations
Smiles CCCC(=O)CCOc1ccc(C=CC(=O)O)cc1OC
Inchi InChI=1S/C16H20O5/c1-3-4-13(17)9-10-21-14-7-5-12(6-8-16(18)19)11-15(14)20-2/h5-8,11H,3-4,9-10H2,1-2H3,(H,18,19)
Inchi Key SNLLNWNLKJEPMG-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.93
TPSA 72.83
HBD 1
HBA 4
Rotatable Bonds 9
Aromatic Rings 1
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9629 Baccharis grisebachii No Very High Feresin, G. E., Tapia, A., Gimenez, A., Ravelo, A. G., Zacchino, S., Sortino, M., & Schmeda-Hirschmann, G. (2003). Constituents of the Argentinian medicinal plant Baccharis grisebachii and their antimicrobial activity. Journal of Ethnopharmacology, 89(1), 73–80. https://doi.org/10.1016/s0378-8741(03)00259-9

 

Bioassay ID NPASS ID Target Activity type Activity