General Characteristics
2D structure
NatID 182
Common Name Schkuhrin II
Molecular Formula C25H34O9
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 478.220 g/mol
Other names Undefined (ref 1f)

 

Representations
Smiles C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(=O)[C@H](O)C(C)C)CC=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12
Inchi InChI=1S/C25H34O9/c1-13(2)22(28)25(31)32-18-7-6-14(3)10-19(34-24(30)17(12-27)8-9-26)21-16(5)23(29)33-20(21)11-15(18)4/h6,8,11,13,18-22,26-28H,5,7,9-10,12H2,1-4H3/t18-,19+,20+,21+,22+/m0/s1
Inchi Key QROCDJUXOWBONV-ZSYZGHEHSA-N
3D Structure

 

Calculated Properties
clogP 1.52
TPSA 139.59
HBD 3
HBA 9
Rotatable Bonds 7
Aromatic Rings 0
Heavy Atoms 34
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9845 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