General Characteristics
2D structure
NatID 1307
Common Name NatID_1307
Molecular Formula C14H16O3
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 232.110 g/mol
Other names

 

Representations
Smiles CC(C)=CCc1cc(/C=C/C(=O)O)ccc1O
Inchi InChI=1S/C14H16O3/c1-10(2)3-6-12-9-11(4-7-13(12)15)5-8-14(16)17/h3-5,7-9,15H,6H2,1-2H3,(H,16,17)/b8-5+
Inchi Key HZKNHDLUFBYIQN-VMPITWQZSA-N
3D Structure

 

Calculated Properties
clogP 3.00
TPSA 57.53
HBD 2
HBA 2
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 17
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9623 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