General Characteristics
| NatID | 115 |
| Common Name | Oleandrigenin-3-O-[-β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl-(1-4) β-D-diginopyranoside]. |
| Molecular Formula | C44H68O19 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 900.435 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[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C44H68O19/c1-19-39(63-41-38(53)36(51)34(49)29(62-41)18-57-40-37(52)35(50)33(48)28(16-45)61-40)26(55-5)14-31(58-19)60-23-8-10-42(3)22(13-23)6-7-25-24(42)9-11-43(4)32(21-12-30(47)56-17-21)27(59-20(2)46)15-44(25,43)54/h12,19,22-29,31-41,45,48-54H,6-11,13-18H2,1-5H3/t19-,22-,23+,24+,25-,26-,27+,28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39+,40-,41+,42+,43-,44+/m1/s1 |
| Inchi Key | PKZLCDIEFSFXDK-CFVWRREWSA-N |
| 3D Structure |
Calculated Properties
| clogP | -0.67 |
| TPSA | 279.05 |
| HBD | 8 |
| HBA | 19 |
| Rotatable Bonds | 11 |
| Aromatic Rings | 0 |
| Heavy Atoms | 63 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 19 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9324 | 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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