General Characteristics
2D structure
NatID 971
Common Name NatID_971
Molecular Formula C15H20O3
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 248.141 g/mol
Other names

 

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-FZZIBODNSA-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
9064 Xanthium orientale No Very High Favier, L. S., María, A. O. M., Wendel, G. H., Borkowski, E. J., Giordano, O. S., Pelzer, L., & Tonn, C. E. (2005). Anti-ulcerogenic activity of xanthanolide sesquiterpenes from Xanthium cavanillesii in rats. Journal of Ethnopharmacology, 100(3), 260–267. https://doi.org/10.1016/j.jep.2005.02.042

 

Bioassay ID NPASS ID Target Activity type Activity