General Characteristics
2D structure
NatID 1013
Common Name NatID_1013
Molecular Formula C15H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 266.152 g/mol
Other names

 

Representations
Smiles C[C@@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)[C@]2(C)C(=O)CC[C@@H]12
Inchi InChI=1S/C15H22O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h7-10,12-13,17H,4-6H2,1-3H3/t7-,8-,9+,10-,12-,13+,15+/m1/s1
Inchi Key LWZYMGJOEZRREO-MFTKWVFRSA-N
3D Structure

 

Calculated Properties
clogP 1.55
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
9120 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

 

Bioassay ID NPASS ID Target Activity type Activity