General Characteristics
2D structure
NatID 1133
Common Name NatID_1133
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles CC(=O)OCC1=C2/C(=C\[C@@]3(C)CC[C@H](O3)[C@](C)(O)C[C@@H]2OC(=O)C=C(C)C)OC1=O
Inchi InChI=1S/C22H28O8/c1-12(2)8-18(24)28-16-10-22(5,26)17-6-7-21(4,30-17)9-15-19(16)14(20(25)29-15)11-27-13(3)23/h8-9,16-17,26H,6-7,10-11H2,1-5H3/b15-9+/t16-,17-,21+,22+/m0/s1
Inchi Key YEAMHTXHQKLSML-JZDYHBAKSA-N
3D Structure

 

Calculated Properties
clogP 2.26
TPSA 108.36
HBD 1
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
9316 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