General Characteristics
2D structure
NatID 950
Common Name NatID_950
Molecular Formula C21H28O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 376.189 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@H]3O[C@](OC)(C=C3C)C[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
Inchi InChI=1S/C21H28O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,10-11,15-18H,5,8-9H2,1-4,6H3/b12-7-/t11-,15+,16-,17+,18+,21+/m1/s1
Inchi Key HSUUFYRWOHLUQZ-KBMYWMTOSA-N
3D Structure

 

Calculated Properties
clogP 3.08
TPSA 71.06
HBD 0
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 27
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9027 Vernonanthura lipeoensis No Very High Pollora, G. C., Bardón, A., Catálan, C. A. N., Gedris, T. E., & Herz, W. (2003). Elephantopus-type sesquiterpene lactones from a Vernonanthura species, Vernonanthura nebularum. Biochemical Systematics and Ecology, 31(4), 397–405. https://doi.org/10.1016/s0305-1978(02)00167-9

 

Bioassay ID NPASS ID Target Activity type Activity