General Characteristics
| 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 |
|---|---|---|---|---|
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