General Characteristics
2D structure
NatID 977
Common Name NatID_977
Molecular Formula C15H20O4
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 264.136 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@H](C)C(C(O)CC(C)=O)=CC[C@H]12
Inchi InChI=1S/C15H20O4/c1-8-6-14-12(10(3)15(18)19-14)5-4-11(8)13(17)7-9(2)16/h4,8,12-14,17H,3,5-7H2,1-2H3/t8-,12+,13?,14-/m0/s1
Inchi Key FVJAKCWZKUQZHO-WCBFBDHRSA-N
3D Structure

 

Calculated Properties
clogP 1.78
TPSA 63.60
HBD 1
HBA 4
Rotatable Bonds 3
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 19
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 4
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9070 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