General Characteristics
2D structure
NatID 953
Common Name NatID_953
Molecular Formula C14H16O3
Chemical Class Lactones > Gamma butyrolactones
Molecular Weight 232.110 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@H]3C[C@H]12
Inchi InChI=1S/C14H16O3/c1-7-5-13-10(8(2)14(16)17-13)6-11-9(7)3-4-12(11)15/h3-4,7,9-11,13H,2,5-6H2,1H3/t7-,9+,10-,11-,13-/m1/s1
Inchi Key GQOWVFHMXITOCQ-QWRHMFJTSA-N
3D Structure

 

Calculated Properties
clogP 1.89
TPSA 43.37
HBD 0
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 17
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9032 Gaillardia megapotamica var. radiata No Very High Jimenez-Ortiz, V., Brengio, S. D., Giordano, O., Tonn, C., Sánchez, M., Burgos, M. H., & Sosa, M. A. (2005). THE TRYPANOCIDAL EFFECT OF SESQUITERPENE LACTONES HELENALIN AND MEXICANIN ON CULTURED EPIMASTIGOTES. Journal of Parasitology, 91(1), 170–174. https://doi.org/10.1645/ge-3373

 

Bioassay ID NPASS ID Target Activity type Activity