General Characteristics
2D structure
NatID 30
Common Name Tomensin
Molecular Formula C15H20O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 248.141 g/mol
Other names Tomensin

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=CC[C@H]12
Inchi InChI=1S/C15H20O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h6,9,13-14H,3-5,7-8H2,1-2H3/t9-,13+,14+/m0/s1
Inchi Key AVFIYMSJDDGDBQ-CUOATXAZSA-N
3D Structure

 

Calculated Properties
clogP 2.81
TPSA 43.37
HBD 0
HBA 3
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9781 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