General Characteristics
2D structure
NatID 974
Common Name NatID_974
Molecular Formula C22H35NO5
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 393.252 g/mol
Other names

 

Representations
Smiles CC(=O)O[C@@H](C[C@H](C)O)C1=CC[C@@H]2C(CN3CCCCC3)C(=O)O[C@H]2C[C@@H]1C
Inchi InChI=1S/C22H35NO5/c1-14-11-20-18(8-7-17(14)21(12-15(2)24)27-16(3)25)19(22(26)28-20)13-23-9-5-4-6-10-23/h7,14-15,18-21,24H,4-6,8-13H2,1-3H3/t14-,15-,18+,19?,20-,21-/m0/s1
Inchi Key MALWYAFPMBGRKB-RAKKHINVSA-N
3D Structure

 

Calculated Properties
clogP 2.69
TPSA 76.07
HBD 1
HBA 6
Rotatable Bonds 6
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9067 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