General Characteristics
| NatID | 1143 |
| Common Name | NatID_1143 |
| Molecular Formula | C44H68O18 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 884.441 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](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C44H68O18/c1-19-33(47)35(49)37(51)40(58-19)56-18-29-34(48)36(50)38(52)41(61-29)62-39-20(2)57-31(15-27(39)54-6)60-24-9-11-42(4)23(14-24)7-8-26-25(42)10-12-43(5)32(22-13-30(46)55-17-22)28(59-21(3)45)16-44(26,43)53/h13,19-20,23-29,31-41,47-53H,7-12,14-18H2,1-6H3/t19-,20+,23+,24-,25-,26+,27-,28-,29+,31-,32-,33-,34+,35+,36-,37+,38+,39+,40+,41-,42-,43+,44-/m0/s1 |
| Inchi Key | BSEPONCMQWKOIX-ISDWKWMASA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.36 |
| TPSA | 258.82 |
| HBD | 7 |
| HBA | 18 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 62 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 18 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9332 | 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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