General Characteristics
2D structure
NatID 185
Common Name Undefined (ref 1e)
Molecular Formula C25H34O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 462.225 g/mol
Other names

 

Representations
Smiles C=C1C(=O)OC2C=C(C)C(OC(=O)CC(C)C)CC=C(C)CC(OC(=O)C(=CCO)CO)C12
Inchi InChI=1S/C25H34O8/c1-14(2)10-22(28)31-19-7-6-15(3)11-20(33-25(30)18(13-27)8-9-26)23-17(5)24(29)32-21(23)12-16(19)4/h6,8,12,14,19-21,23,26-27H,5,7,9-11,13H2,1-4H3
Inchi Key DEVZZDUZMNEGED-UHFFFAOYSA-N
3D Structure

 

Calculated Properties
clogP 2.55
TPSA 119.36
HBD 2
HBA 8
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 33
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9846 Schkuhria pinnata No High Pacciaroni, A. D. V., Sosa, V. E., Espinar, L. A., & Oberti, J. C. (1995). Sesquiterpene lactones from Schkuhria pinnata. Phytochemistry, 39(1), 127–131. https://doi.org/10.1016/0031-9422(94)00914-f

 

Bioassay ID NPASS ID Target Activity type Activity