General Characteristics
2D structure
NatID 18
Common Name 17,18-Dihydroleptocarpin
Molecular Formula C20H28O6
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 364.189 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12
Inchi InChI=1S/C20H28O6/c1-6-10(2)18(22)25-15-9-20(5)16(26-20)8-13(21)11(3)7-14-17(15)12(4)19(23)24-14/h7,10,13-17,21H,4,6,8-9H2,1-3,5H3/t10-,13-,14+,15+,16+,17-,20+/m0/s1
Inchi Key SSPLNYVJVYXFMB-USRXEHHQSA-N
3D Structure

 

Calculated Properties
clogP 2.30
TPSA 85.36
HBD 1
HBA 6
Rotatable Bonds 3
Aromatic Rings 0
Heavy Atoms 26
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 6

 

Experiments
EID Source Semisynthetic? Confidence level References
9772 Aldama tucumanensis No High Meragelman, K. M., Espinar, L. A., Sosa, V. E., Uriburu, M. L., & de la Fuente, J. R. (1996). Terpenoid constituents of Viguiera tucumanensis. Phytochemistry, 41(2), 499–502. https://doi.org/10.1016/0031-9422(95)00584-6

 

Bioassay ID NPASS ID Target Activity type Activity