General Characteristics
2D structure
NatID 951
Common Name NatID_951
Molecular Formula C25H36O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 432.251 g/mol
Other names

 

Representations
Smiles C=C(C)C(=O)O[C@H]1C[C@H](C)C[C@H](OC(C)(C)C(=C)C)/C=C(/C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12
Inchi InChI=1S/C25H36O6/c1-13(2)23(27)29-19-11-15(5)10-18(31-25(8,9)14(3)4)12-16(6)21(26)22-20(19)17(7)24(28)30-22/h12,15,18-22,26H,1,3,7,10-11H2,2,4-6,8-9H3/b16-12-/t15-,18+,19+,20-,21+,22+/m1/s1
Inchi Key OWUNUJFLFCRQGY-OGXKVTETSA-N
3D Structure

 

Calculated Properties
clogP 4.05
TPSA 82.06
HBD 1
HBA 6
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 31
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9028 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