General Characteristics
2D structure
NatID 124
Common Name 4-Oxobedfordiaic Acid
Molecular Formula C15H22O3
Chemical Class Prenol lipids > Sesquiterpenoids
Molecular Weight 250.157 g/mol
Other names

 

Representations
Smiles C=C(C(=O)O)[C@H]1CC=C(CCC(C)=O)[C@@H](C)CC1
Inchi InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m0/s1
Inchi Key NIQIMYXBAQAIAT-IINYFYTJSA-N
3D Structure

 

Calculated Properties
clogP 3.36
TPSA 54.37
HBD 1
HBA 2
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 18
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9062 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