General Characteristics
2D structure
NatID 1330
Common Name NatID_1330
Molecular Formula C23H28O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 464.168 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CC[C@@]1(C)O[C@H]21
Inchi InChI=1S/C23H28O10/c1-10-14-16(31-21(27)23(5)11(2)32-23)15(29-12(3)24)13(20(26)28-6)8-7-9-22(4)18(33-22)17(14)30-19(10)25/h8,11,14-18H,1,7,9H2,2-6H3/b13-8+/t11-,14-,15+,16+,17+,18-,22-,23-/m1/s1
Inchi Key VCBNPTWPJQLHQN-FQAPAZNFSA-N
3D Structure

 

Calculated Properties
clogP 1.16
TPSA 130.26
HBD 0
HBA 10
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9658 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