General Characteristics
2D structure
NatID 24
Common Name Dihydroniveusin A
Molecular Formula C20H28O8
Chemical Class Prenol lipids > Terpene lactones
Molecular Weight 396.178 g/mol
Other names

 

Representations
Smiles C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)[C@H](C)CC)[C@@H]12)O3
Inchi InChI=1S/C20H28O8/c1-5-10(2)17(23)27-14-7-19(4)15(22)8-20(25,28-19)12(9-21)6-13-16(14)11(3)18(24)26-13/h6,10,13-16,21-22,25H,3,5,7-9H2,1-2,4H3/t10-,13-,14-,15+,16+,19-,20-/m1/s1
Inchi Key PBHKMDBIOFKKFO-ZODMDYJLSA-N
3D Structure

 

Calculated Properties
clogP 0.59
TPSA 122.52
HBD 3
HBA 8
Rotatable Bonds 4
Aromatic Rings 0
Heavy Atoms 28
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 8

 

Experiments
EID Source Semisynthetic? Confidence level References
9775 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