General Characteristics
2D structure
NatID 976
Common Name NatID_976
Molecular Formula C16H22O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 278.152 g/mol
Other names

 

Representations
Smiles COCC1C(=O)O[C@H]2C[C@H](C)C(C=CC(C)=O)=CC[C@H]12
Inchi InChI=1S/C16H22O4/c1-10-8-15-13(14(9-19-3)16(18)20-15)7-6-12(10)5-4-11(2)17/h4-6,10,13-15H,7-9H2,1-3H3/t10-,13+,14?,15-/m0/s1
Inchi Key DPCBZWUMLOLZBR-ZPDOSGOPSA-N
3D Structure

 

Calculated Properties
clogP 2.29
TPSA 52.60
HBD 0
HBA 4
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 20
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4

 

Experiments
EID Source Semisynthetic? Confidence level References
9069 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