General Characteristics
2D structure
NatID 1303
Common Name NatID_1303
Molecular Formula C22H26O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 418.163 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)O[C@H]1C[C@@](C)(O)C2=CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2
Inchi InChI=1S/C22H26O8/c1-6-12(2)19(24)28-16-10-22(5,26)17-7-8-21(4,30-17)9-15-18(16)14(20(25)29-15)11-27-13(3)23/h6-7,9,16,26H,8,10-11H2,1-5H3/b12-6+,15-9?/t16-,21-,22+/m0/s1
Inchi Key SJEZOQSJEBVTFX-YUUNUTPISA-N
3D Structure

 

Calculated Properties
clogP 2.38
TPSA 108.36
HBD 1
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9618 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