General Characteristics
2D structure
NatID 1309
Common Name NatID_1309
Molecular Formula C18H22O4
Chemical Class Cinnamic acids and derivatives > Cinnamic acid esters
Molecular Weight 302.152 g/mol
Other names

 

Representations
Smiles CCOC(=O)/C=C/c1ccc(OC(C)=O)c(CC=C(C)C)c1
Inchi InChI=1S/C18H22O4/c1-5-21-18(20)11-8-15-7-10-17(22-14(4)19)16(12-15)9-6-13(2)3/h6-8,10-12H,5,9H2,1-4H3/b11-8+
Inchi Key JSXXZPBSBFOXKK-DHZHZOJOSA-N
3D Structure

 

Calculated Properties
clogP 3.70
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9625 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