General Characteristics
| NatID | 1413 |
| Common Name | NatID_1413 |
| Molecular Formula | C28H38O8 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 502.257 g/mol |
| Other names | 165689-27-0 |
Representations
| Smiles | CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]45C)[C@@H]4CC[C@]2(O)[C@]43C)C1 |
| Inchi | InChI=1S/C28H38O8/c1-14-10-20(36-23(31)15(14)2)19-13-35-28(34)12-18-16(17-7-9-26(19,32)25(17,28)4)11-22(30)27(33)8-5-6-21(29)24(18,27)3/h5-6,16-20,22,30,32-34H,7-13H2,1-4H3/t16-,17-,18-,19+,20+,22+,24-,25-,26+,27-,28-/m0/s1 |
| Inchi Key | DOBNBKPRQVPEOA-JENKESNMSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.79 |
| TPSA | 133.52 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10046 | Jaborosa sativa | No | Low | Bonetto, G. M., Gil, R. R., Oberti, J. C., Veleiro, A. S., & Burton, G. (1995). Novel Withanolides from Jaborosa sativa. Journal of Natural Products, 58(5), 705–711. https://doi.org/10.1021/np50119a008 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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