General Characteristics
| NatID | 111 |
| Common Name | Digitoxigenin 3-O-β-D-cymaroside |
| Molecular Formula | C30H46O7 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 518.324 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 |
| Inchi | InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 |
| Inchi Key | YBZZSZQZDODUAA-QBHHOFBOSA-N |
| 3D Structure |
Calculated Properties
| clogP | 4.14 |
| TPSA | 94.45 |
| HBD | 2 |
| HBA | 7 |
| Rotatable Bonds | 4 |
| Aromatic Rings | 0 |
| Heavy Atoms | 37 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9320 | 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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