General Characteristics
2D structure
NatID 1331
Common Name NatID_1331
Molecular Formula C23H28O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 448.173 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
Inchi InChI=1S/C23H28O9/c1-7-11(2)20(25)30-17-15-12(3)21(26)31-18(15)19-23(5,32-19)10-8-9-14(22(27)28-6)16(17)29-13(4)24/h7,9,15-19H,3,8,10H2,1-2,4-6H3/b11-7-,14-9+/t15-,16+,17+,18+,19-,23-/m1/s1
Inchi Key FRJDOHXLSCQTIL-CXJCHJHQSA-N
3D Structure

 

Calculated Properties
clogP 1.94
TPSA 117.73
HBD 0
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9659 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