General Characteristics
2D structure
NatID 1231
Common Name NatID_1231
Molecular Formula C19H20O5
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 328.131 g/mol
Other names

 

Representations
Smiles CC(CCc1ccc(O)cc1)OC(=O)/C=C/c1ccc(O)c(O)c1
Inchi InChI=1S/C19H20O5/c1-13(2-3-14-4-8-16(20)9-5-14)24-19(23)11-7-15-6-10-17(21)18(22)12-15/h4-13,20-22H,2-3H2,1H3/b11-7+
Inchi Key SLQHWTMMMMIIMN-YRNVUSSQSA-N
3D Structure

 

Calculated Properties
clogP 3.38
TPSA 86.99
HBD 3
HBA 5
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 24
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9494 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