General Characteristics
2D structure
NatID 112
Common Name Oleandrigenin-3-O-β-D-diginoside
Molecular Formula C32H48O9
Chemical Class Steroids and steroid derivatives > Steroid lactones
Molecular Weight 576.330 g/mol
Other names

 

Representations
Smiles CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)[C@@H](OC(C)=O)C[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@@H]1O
Inchi InChI=1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20-,21+,22+,23-,24-,25+,27+,28+,29+,30+,31-,32+/m1/s1
Inchi Key JLPDBLFIVFSOCC-FZAFETKTSA-N
3D Structure

 

Calculated Properties
clogP 3.68
TPSA 120.75
HBD 2
HBA 9
Rotatable Bonds 5
Aromatic Rings 0
Heavy Atoms 41
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 9

 

Experiments
EID Source Semisynthetic? Confidence level References
9325 Mandevilla pentlandiana No Very High Cabrera, G. M., Deluca, M. E., Seldes, A. M., Gros, E. G., Oberti, J. C., Crockett, J., & Gross, M. L. (1993). Cardenolide glycosides from the roots of mandevilla pentlandiana. Phytochemistry, 32(5), 1253–1259. https://doi.org/10.1016/s0031-9422(00)95101-x

 

Bioassay ID NPASS ID Target Activity type Activity