General Characteristics
| NatID | 1142 |
| Common Name | NatID_1142 |
| Molecular Formula | C42H66O16 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 826.435 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]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/C42H66O16/c1-19-31(44)33(46)35(48)38(55-19)53-18-28-32(45)34(47)36(49)39(57-28)58-37-20(2)54-30(16-27(37)51-5)56-23-8-11-40(3)22(15-23)6-7-26-25(40)9-12-41(4)24(10-13-42(26,41)50)21-14-29(43)52-17-21/h14,19-20,22-28,30-39,44-50H,6-13,15-18H2,1-5H3/t19-,20+,22+,23-,24+,25-,26+,27-,28+,30-,31-,32+,33+,34-,35+,36+,37+,38+,39-,40-,41+,42-/m0/s1 |
| Inchi Key | CKQGRJBJJDMVFY-XJCNRFKXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.82 |
| TPSA | 232.52 |
| HBD | 7 |
| HBA | 16 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 58 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 16 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 9331 | 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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