General Characteristics
2D structure
NatID 26
Common Name Eupatolide
Molecular Formula C15H22O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 250.157 g/mol
Other names Eupatolide

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@@H](C)CCC=C(C)C[C@@H](O)[C@@H]12
Inchi InChI=1S/C15H22O3/c1-9-5-4-6-10(2)8-13-14(12(16)7-9)11(3)15(17)18-13/h5,10,12-14,16H,3-4,6-8H2,1-2H3/t10-,12+,13+,14+/m0/s1
Inchi Key FFPYLMSOGIZMJY-IGHBBLSQSA-N
3D Structure

 

Calculated Properties
clogP 2.60
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9777 Aldama tucumanensis No High Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6

 

Bioassay ID NPASS ID Target Activity type Activity