General Characteristics
2D structure
NatID 327
Common Name (4R*, 5S*, 6S*,8S*, 10R*)-1-oxo-4,5-epoxy-8-senecioyloxy-13-acetoxy-7(11)-germacren-6,12-olide
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles CC(=O)OCC1=C2[C@@H](OC(=O)C=C(C)C)C[C@@H](C)C(=O)CC[C@@]3(C)O[C@@H]3[C@H]2OC1=O
Inchi InChI=1S/C22H28O8/c1-11(2)8-17(25)28-16-9-12(3)15(24)6-7-22(5)20(30-22)19-18(16)14(21(26)29-19)10-27-13(4)23/h8,12,16,19-20H,6-7,9-10H2,1-5H3/t12-,16+,19+,20-,22-/m1/s1
Inchi Key GNAPINLASMJEDA-CJTLUKMBSA-N
3D Structure

 

Calculated Properties
clogP 2.20
TPSA 108.50
HBD 0
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9302 Vernonanthura pinguis No Unknown Borkosky, S., Bardón, A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1997). Glaucolides, hirsutinolides and other sesquiterpene lactones from Vernonanthura pinguis. Phytochemistry, 44(3), 465–470. https://doi.org/10.1016/s0031-9422(96)00481-5

 

Bioassay ID NPASS ID Target Activity type Activity