General Characteristics
2D structure
NatID 60
Common Name Undefined (C5)
Molecular Formula C21H26O8
Chemical Class Fatty Acyls > Fatty alcohol esters
Molecular Weight 406.163 g/mol
Other names

 

Representations
Smiles CC=C(C)C(=O)OC1CC(C)C2(O)CCC(C=C3OC(=O)C(COC(C)=O)=C31)O2
Inchi InChI=1S/C21H26O8/c1-5-11(2)19(23)27-16-8-12(3)21(25)7-6-14(29-21)9-17-18(16)15(20(24)28-17)10-26-13(4)22/h5,9,12,14,16,25H,6-8,10H2,1-4H3
Inchi Key LIFHFVFJVXMBIB-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.07
TPSA 108.36
HBD 1
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9614 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