General Characteristics
| NatID | 110 |
| Common Name | Digitoxygenin |
| Molecular Formula | C23H34O4 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 374.246 g/mol |
| Other names |
Representations
| Smiles | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
| Inchi | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 |
| Inchi Key | XZTUSOXSLKTKJQ-CESUGQOBSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.60 |
| TPSA | 66.76 |
| HBD | 2 |
| HBA | 4 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 27 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 4 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9322 | 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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