General Characteristics
2D structure
NatID 339
Common Name Polymatin B
Molecular Formula C23H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 432.178 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)C(C)=CC)[C@@H]12
Inchi InChI=1S/C23H28O8/c1-7-13(3)21(25)31-20-18-14(4)22(26)30-17(18)11-12(2)9-8-10-16(23(27)28-6)19(20)29-15(5)24/h7,10-11,17-20H,4,8-9H2,1-3,5-6H3/t17-,18+,19+,20+/m1/s1
Inchi Key UHWAWGCDKJMSNN-FYQPLNBISA-N
3D Structure

 

Calculated Properties
clogP 2.73
TPSA 105.20
HBD 0
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9977 Smallanthus sonchifolius No High Frank, F. M., Ulloa, J., Cazorla, S. I., Maravilla, G., Malchiodi, E. L., Grau, A., Martino, V., Catalán, C., & Muschietti, L. V. (2013). Trypanocidal Activity ofSmallanthus sonchifolius: Identification of Active Sesquiterpene Lactones by Bioassay-Guided Fractionation. Evidence-Based Complementary and Alternative Medicine, 2013, 1–8. https://doi.org/10.1155/2013/627898

 

Bioassay ID NPASS ID Target Activity type Activity