General Characteristics
| NatID | 1141 |
| Common Name | NatID_1141 |
| Molecular Formula | C56H90O23 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 1130.587 g/mol |
| Other names |
Representations
| Smiles | CO[C@H]1C[C@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)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/C56H90O23/c1-25-49(34(66-6)19-40(71-25)74-30-11-14-54(4)29(18-30)9-10-33-32(54)12-15-55(5)31(13-16-56(33,55)65)28-17-39(58)69-23-28)77-41-20-35(67-7)50(26(2)72-41)78-42-21-36(68-8)51(27(3)73-42)79-53-48(64)46(62)44(60)38(76-53)24-70-52-47(63)45(61)43(59)37(22-57)75-52/h17,25-27,29-38,40-53,57,59-65H,9-16,18-24H2,1-8H3/t25-,26-,27-,29-,30+,31-,32+,33-,34+,35+,36-,37-,38-,40+,41+,42+,43-,44-,45+,46+,47-,48-,49-,50-,51+,52-,53+,54+,55-,56+/m1/s1 |
| Inchi Key | AHDGXUKUESFGPM-CIKPZHLJSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.86 |
| TPSA | 308.13 |
| HBD | 8 |
| HBA | 23 |
| Rotatable Bonds | 16 |
| Aromatic Rings | 0 |
| Heavy Atoms | 79 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 23 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9330 | 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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