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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9
Is bRo5 No

 

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