General Characteristics
2D structure
NatID 1310
Common Name NatID_1310
Molecular Formula C16H18O4
Chemical Class Cinnamic acids and derivatives > Cinnamic acids
Molecular Weight 274.121 g/mol
Other names

 

Representations
Smiles CC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
Inchi InChI=1S/C16H18O4/c1-11(2)4-7-14-10-13(6-9-16(18)19)5-8-15(14)20-12(3)17/h4-6,8-10H,7H2,1-3H3,(H,18,19)/b9-6+
Inchi Key HZLABQIGSINVSS-RMKNXTFCSA-N
3D Structure

 

Calculated Properties
clogP 3.22
TPSA 63.60
HBD 1
HBA 3
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 20
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9626 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