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
Is eRo5 No
Aromatic Rings 0
Heavy Atoms 29
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8
Is bRo5 No

 

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