General Characteristics
2D structure
NatID 1302
Common Name NatID_1302
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles C/C=C(\C)C(=O)O[C@H]1C[C@@H](C)C(=O)CC[C@@](C)(O)C=C2OC(=O)C(COC(C)=O)=C21
Inchi InChI=1S/C22H28O8/c1-6-12(2)20(25)29-17-9-13(3)16(24)7-8-22(5,27)10-18-19(17)15(21(26)30-18)11-28-14(4)23/h6,10,13,17,27H,7-9,11H2,1-5H3/b12-6+,18-10?/t13-,17+,22-/m1/s1
Inchi Key UQNUAHKGWOULCC-WXMJITHASA-N
3D Structure

 

Calculated Properties
clogP 2.30
TPSA 116.20
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
9612 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