General Characteristics
2D structure
NatID 235
Common Name Derivate of glaucolide B
Molecular Formula C22H28O10
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 452.168 g/mol
Other names

 

Representations
Smiles CCC(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
Inchi InChI=1S/C22H28O10/c1-6-16(26)29-14-9-22(5,31-12(3)24)15(25)7-8-21(4)19(32-21)18-17(14)13(20(27)30-18)10-28-11(2)23/h14,18-19H,6-10H2,1-5H3/t14-,18-,19+,21+,22+/m0/s1
Inchi Key NLBVKOUQJBBHNV-PFVFOGIHSA-N
3D Structure

 

Calculated Properties
clogP 1.33
TPSA 134.80
HBD 0
HBA 10
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 32
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 10

 

Experiments
EID Source Semisynthetic? Confidence level References
9337 Baccharis scandens No Unknown Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8

 

Bioassay ID NPASS ID Target Activity type Activity