General Characteristics
| NatID | 121 |
| Common Name | Digitoxigenin-3-O-β-D-glucopyranosyl-(1-4)-β-D-cymaropyranosyl-(1-4)-β-cymaropyranosyl(1-4)-β-cymopyranoside |
| Molecular Formula | C49H78O20 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 986.509 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)CC[C@]5(O)[C@@H]4CC[C@@H]3C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1 |
| Inchi | InChI=1S/C49H78O20/c1-22-43(68-36-18-31(60-6)44(23(2)64-36)69-46-42(57)40(55)38(53)33(67-46)21-62-45-41(56)39(54)37(52)32(19-50)66-45)30(59-5)17-35(63-22)65-26-9-12-47(3)25(16-26)7-8-29-28(47)10-13-48(4)27(11-14-49(29,48)58)24-15-34(51)61-20-24/h15,22-23,25-33,35-46,50,52-58H,7-14,16-21H2,1-6H3/t22-,23-,25-,26+,27-,28+,29-,30+,31+,32-,33-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,45-,46+,47+,48-,49+/m1/s1 |
| Inchi Key | KBWBGIZHMVJQDH-JULKGPQPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.32 |
| TPSA | 280.44 |
| HBD | 8 |
| HBA | 20 |
| Rotatable Bonds | 13 |
| Aromatic Rings | 0 |
| Heavy Atoms | 69 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 20 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9321 | 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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