General Characteristics
2D structure
NatID 1229
Common Name NatID_1229
Molecular Formula C19H20O4
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 312.136 g/mol
Other names

 

Representations
Smiles C[C@@H](CCc1ccc(O)cc1)OC(=O)/C=C/c1ccc(O)cc1
Inchi InChI=1S/C19H20O4/c1-14(2-3-15-4-9-17(20)10-5-15)23-19(22)13-8-16-6-11-18(21)12-7-16/h4-14,20-21H,2-3H2,1H3/b13-8+/t14-/m0/s1
Inchi Key FIDZLIBBOVUFDF-CZAWJFPGSA-N
3D Structure

 

Calculated Properties
clogP 3.68
TPSA 66.76
HBD 2
HBA 4
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 23
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9492 Zuccagnia punctata No Very High Svetaz, L., Tapia, A., López, S. N., Furlán, R. L. E., Petenatti, E., Pioli, R., Schmeda-Hirschmann, G., & Zacchino, S. A. (2004). Antifungal Chalcones and New Caffeic Acid Esters from Zuccagnia punctata Acting against Soybean Infecting Fungi. Journal of Agricultural and Food Chemistry, 52(11), 3297–3300. https://doi.org/10.1021/jf035213x

 

Bioassay ID NPASS ID Target Activity type Activity