General Characteristics
2D structure
NatID 952
Common Name NatID_952
Molecular Formula C20H26O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 362.173 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2[C@H]3O[C@](O)(C=C3C)C[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12
Inchi InChI=1S/C20H26O6/c1-6-11(3)18(21)24-14-7-10(2)8-20(23)9-12(4)16(26-20)17-15(14)13(5)19(22)25-17/h6,9-10,14-17,23H,5,7-8H2,1-4H3/b11-6-/t10-,14+,15-,16+,17+,20+/m1/s1
Inchi Key APAGAPSSCPWRAW-XQNDKYASSA-N
3D Structure

 

Calculated Properties
clogP 2.43
TPSA 82.06
HBD 1
HBA 6
Rotatable Bonds 2
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9029 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