General Characteristics
2D structure
NatID 972
Common Name NatID_972
Molecular Formula C17H24O5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 308.162 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](C[C@H](C)O)OC(C)=O)=CC[C@H]12
Inchi InChI=1S/C17H24O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9-10,14-16,18H,3,6-8H2,1-2,4H3/t9-,10-,14+,15-,16-/m0/s1
Inchi Key JKIKMDJRHDXNEW-KVRZASPWSA-N
3D Structure

 

Calculated Properties
clogP 2.14
TPSA 72.83
HBD 1
HBA 5
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 22
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9065 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