General Characteristics
2D structure
NatID 1328
Common Name NatID_1328
Molecular Formula C20H24O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 360.157 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C=O)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
Inchi InChI=1S/C20H24O6/c1-5-12(3)19(23)26-18-16-13(4)20(24)25-15(16)9-11(2)7-6-8-14(10-21)17(18)22/h5,8-10,15-18,22H,4,6-7H2,1-3H3/b11-9+,12-5-,14-8-/t15-,16+,17+,18+/m1/s1
Inchi Key NNSJJWBUAVGBQP-YWKJILHPSA-N
3D Structure

 

Calculated Properties
clogP 2.19
TPSA 89.90
HBD 1
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9655 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