General Characteristics
2D structure
NatID 61
Common Name Undefined (6b)
Molecular Formula C21H28O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 424.173 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@@]2(O)CC[C@@](C)(O2)[C@@H](O)[C@H]2OC(=O)C(COC(C)=O)=C12
Inchi InChI=1S/C21H28O9/c1-10(2)18(24)28-14-8-11(3)21(26)7-6-20(5,30-21)17(23)16-15(14)13(19(25)29-16)9-27-12(4)22/h11,14,16-17,23,26H,1,6-9H2,2-5H3/t11-,14+,16+,17+,20-,21-/m1/s1
Inchi Key LZFHMJFJDZVGIS-NONOPCCNSA-N
3D Structure

 

Calculated Properties
clogP 0.92
TPSA 128.59
HBD 2
HBA 9
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9613 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