General Characteristics
2D structure
NatID 340
Common Name Sonchifolin
Molecular Formula C21H28O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 376.189 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2C[C@H](C)CCC=C(C(=O)OC)C[C@H](OC(=O)C(C)=CC)[C@H]12
Inchi InChI=1S/C21H28O6/c1-6-13(3)19(22)26-17-11-15(21(24)25-5)9-7-8-12(2)10-16-18(17)14(4)20(23)27-16/h6,9,12,16-18H,4,7-8,10-11H2,1-3,5H3/t12-,16+,17+,18-/m1/s1
Inchi Key UMTDXZHMJDQWED-PBZHRCKQSA-N
3D Structure

 

Calculated Properties
clogP 3.27
TPSA 78.90
HBD 0
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9657 Smallanthus sonchifolius No Very High De Ford, C., Ulloa, J. L., Catalán, C. A. N., Grau, A., Martino, V. S., Muschietti, L. V., & Merfort, I. (2015). The sesquiterpene lactone polymatin B from Smallanthus sonchifolius induces different cell death mechanisms in three cancer cell lines. Phytochemistry, 117, 332–339. https://doi.org/10.1016/j.phytochem.2015.06.020

 

Bioassay ID NPASS ID Target Activity type Activity