General Characteristics
2D structure
NatID 973
Common Name NatID_973
Molecular Formula C22H25ClO5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 404.139 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@H](C)[C@](O)(C=CCC)[C@H](OC(=O)c3cccc(Cl)c3)C[C@H]12
Inchi InChI=1S/C22H25ClO5/c1-4-5-9-22(26)13(2)10-18-17(14(3)20(24)27-18)12-19(22)28-21(25)15-7-6-8-16(23)11-15/h5-9,11,13,17-19,26H,3-4,10,12H2,1-2H3/t13-,17+,18-,19+,22+/m0/s1
Inchi Key OJLBPGMXSHKICJ-HULIQAHOSA-N
3D Structure

 

Calculated Properties
clogP 4.09
TPSA 72.83
HBD 1
HBA 5
Rotatable Bonds 4
Aromatic Rings 1
Heavy Atoms 28
Aromatic Carbocycles 1
Aromatic Heterocycles 0
Number of NO 5

 

Experiments
EID Source Semisynthetic? Confidence level References
9066 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