General Characteristics
2D structure
NatID 1344
Common Name NatID_1344
Molecular Formula C16H20O6
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 308.126 g/mol
Other names

 

Representations
Smiles C/C=C(/C)C(=O)Oc1ccc([C@@H](O)[C@H](O)COC(C)=O)cc1
Inchi InChI=1S/C16H20O6/c1-4-10(2)16(20)22-13-7-5-12(6-8-13)15(19)14(18)9-21-11(3)17/h4-8,14-15,18-19H,9H2,1-3H3/b10-4-/t14-,15-/m1/s1
Inchi Key AGTNKKOHHWZCIR-JNCZFZAYSA-N
3D Structure

 

Calculated Properties
clogP 1.52
TPSA 93.06
HBD 2
HBA 6
Rotatable Bonds 6
Aromatic Rings 1
Heavy Atoms 22
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9693 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