General Characteristics
| NatID | 1414 |
| Common Name | NatID_1414 |
| Molecular Formula | C28H36O8 |
| Chemical Class | Steroids and steroid derivatives > Steroid lactones |
| Molecular Weight | 500.241 g/mol |
| Other names | 165689-28-1 |
Representations
| Smiles | C[C@@H]1[C@@H]([C@@H]2OC(=O)[C@]3(C)O[C@]23C)O[C@@]2(O)C[C@H]3[C@@H](C[C@H]4O[C@]45CC=CC(=O)[C@]35C)[C@@H]3CC[C@]1(O)[C@]32C |
| Inchi | InChI=1S/C28H36O8/c1-13-19(20-24(4)25(5,36-24)21(30)33-20)35-28(32)12-16-14(15-8-10-26(13,31)23(15,28)3)11-18-27(34-18)9-6-7-17(29)22(16,27)2/h6-7,13-16,18-20,31-32H,8-12H2,1-5H3/t13-,14+,15+,16+,18-,19+,20+,22+,23+,24-,25+,26-,27-,28+/m1/s1 |
| Inchi Key | VAHBVVRUQHDROQ-SVJOOYMLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.04 |
| TPSA | 118.12 |
| HBD | 2 |
| 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 |
|---|---|---|---|---|
| 10047 | 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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