General Characteristics
2D structure
NatID 1015
Common Name NatID_1015
Molecular Formula C17H20O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 304.131 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12
Inchi InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5,8,12,14-15H,2,6-7H2,1,3-4H3/t8-,12-,14-,15+,17+/m1/s1
Inchi Key YUHGCHCTADWTAC-LAIRZBGTSA-N
3D Structure

 

Calculated Properties
clogP 1.96
TPSA 69.67
HBD 0
HBA 5
Rotatable Bonds 1
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9122 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