General Characteristics
2D structure
NatID 1230
Common Name NatID_1230
Molecular Formula C19H20O6
Chemical Class Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives
Molecular Weight 344.126 g/mol
Other names

 

Representations
Smiles CC(CCc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1
Inchi InChI=1S/C19H20O6/c1-12(2-3-13-4-7-15(20)17(22)10-13)25-19(24)9-6-14-5-8-16(21)18(23)11-14/h4-12,20-23H,2-3H2,1H3/b9-6+
Inchi Key JUZFAKSVZZEOIL-RMKNXTFCSA-N
3D Structure

 

Calculated Properties
clogP 3.09
TPSA 107.22
HBD 4
HBA 6
Rotatable Bonds 6
Aromatic Rings 2
Heavy Atoms 25
Aromatic Carbocycles 2
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9493 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