General Characteristics
2D structure
NatID 1346
Common Name NatID_1346
Molecular Formula C16H18O5
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 290.115 g/mol
Other names

 

Representations
Smiles C/C=C(/C)C(=O)Oc1ccc([C@@H]2O[C@@H]2COC(C)=O)cc1
Inchi InChI=1S/C16H18O5/c1-4-10(2)16(18)20-13-7-5-12(6-8-13)15-14(21-15)9-19-11(3)17/h4-8,14-15H,9H2,1-3H3/b10-4-/t14-,15+/m1/s1
Inchi Key IJMKNLKGWIMFPK-JYTFZEJGSA-N
3D Structure

 

Calculated Properties
clogP 2.56
TPSA 65.13
HBD 0
HBA 5
Rotatable Bonds 5
Aromatic Rings 1
Heavy Atoms 21
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9695 Visnaga daucoides No Unknown Bravetti, M. M. del M., Vico, R. V., Carpinella, M. C., Ferrayoli, C. C., & Palacios, S. M. (2017). Phytotoxic phenylpropanoids isolated from Ophryosporus charua (Griseb.) Hieron. Phytochemistry, 138, 145–151. https://doi.org/10.1016/j.phytochem.2017.02.025

 

Bioassay ID NPASS ID Target Activity type Activity