General Characteristics
2D structure
NatID 1312
Common Name NatID_1312
Molecular Formula C21H26O4
Chemical Class Cinnamic acids and derivatives > Cinnamic acids
Molecular Weight 342.183 g/mol
Other names

 

Representations
Smiles CC(=O)Oc1c(CC=C(C)C)cc(/C=C/C(=O)O)cc1CC=C(C)C
Inchi InChI=1S/C21H26O4/c1-14(2)6-9-18-12-17(8-11-20(23)24)13-19(10-7-15(3)4)21(18)25-16(5)22/h6-8,11-13H,9-10H2,1-5H3,(H,23,24)/b11-8+
Inchi Key YIJFXHBHKCTAET-DHZHZOJOSA-N
3D Structure

 

Calculated Properties
clogP 4.73
TPSA 63.60
HBD 1
HBA 3
Rotatable Bonds 7
Aromatic Rings 1
Heavy Atoms 25
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9631 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