General Characteristics
2D structure
NatID 1375
Common Name NatID_1375
Molecular Formula C22H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 420.178 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12
Inchi InChI=1S/C22H28O8/c1-12-5-6-17(28-15(4)25)13(2)10-19-20(14(3)21(26)29-19)18(9-12)30-22(27)16(11-24)7-8-23/h5,7,10,17-20,23-24H,3,6,8-9,11H2,1-2,4H3/b12-5+,13-10-,16-7+/t17-,18+,19-,20+/m0/s1
Inchi Key XYPJAWWDSQFSQA-QSPJOFSFSA-N
3D Structure

 

Calculated Properties
clogP 1.53
TPSA 119.36
HBD 2
HBA 8
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 30
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9841 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