General Characteristics
2D structure
NatID 57
Common Name Undefined (C2)
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles CC=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/t12-,16+,18+,19-,22-/m1/s1
Inchi Key MFMQQUHMQCGZKX-QUOZZJQTSA-N
3D Structure

 

Calculated Properties
clogP 2.20
TPSA 108.50
HBD 0
HBA 8
Rotatable Bonds 4
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8
Is bRo5 No

 

Experiments
EID Source Semisynthetic? Confidence level References
9615 Vernonanthura nudiflora No Unknown Bardón, A., Kamiya, N. I., De Ponce De Léon, C. A., Catalán, C. A. N., Díaz, J. G., & Herz, W. (1992). Glaucolides and related sesquiterpene lactones from Vernonia nudiflora and Chrysolaena propinqua. Phytochemistry, 31(2), 609–613. https://doi.org/10.1016/0031-9422(92)90045-r

 

Bioassay ID NPASS ID Target Activity type Activity