General Characteristics
2D structure
NatID 1126
Common Name NatID_1126
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12
Inchi InChI=1S/C22H28O8/c1-6-11(2)20(25)28-16-9-12(3)15(24)7-8-22(5)19(30-22)18-17(16)14(21(26)29-18)10-27-13(4)23/h6,12,16,18-19H,7-10H2,1-5H3/b11-6+/t12-,16+,18+,19-,22-/m1/s1
Inchi Key MFMQQUHMQCGZKX-LHTVKBROSA-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
9309 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