General Characteristics
2D structure
NatID 1011
Common Name
Molecular Formula C15H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 266.152 g/mol
Other names

 

Representations
Smiles C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C
Inchi InChI=1S/C15H22O4/c1-8-4-5-10-9(2)13(17)19-12(10)14(3)11(16)6-7-15(8,14)18/h8-10,12,18H,4-7H2,1-3H3/t8-,9-,10-,12+,14-,15+/m0/s1
Inchi Key XOHLQUXJDANHQE-DMFLFAPQSA-N
3D Structure

 

Calculated Properties
clogP 1.69
TPSA 63.60
HBD 1
HBA 4
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9118 Artemisia douglasiana No Very High Giordano, O. S., Pestchanker, M. J., Guerreiro, E., Saad, J. R., Enriz, R. D., Rodriguez, A. M., Jauregui, E. A., Guzman, J., Maria, A. O. M., & Wendel, G. H. (1992). Structure-activity relationship in the gastric cytoprotective effect of several sesquiterpene lactones. Journal of Medicinal Chemistry, 35(13), 2452–2458. https://doi.org/10.1021/jm00091a013