General Characteristics
| NatID | 1656 |
| Common Name | NatID_1656 |
| Molecular Formula | C28H41ClO7 |
| Chemical Class | Steroids and steroid derivatives > Pregnane steroids |
| Molecular Weight | 524.254 g/mol |
| Other names | 643752-93-6 |
Representations
| Smiles | C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@@H](O)[C@@]4(Cl)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C |
| Inchi | InChI=1S/C28H41ClO7/c1-15(18-14-23(3)25(5,36-23)21(32)35-18)27(33)11-12-28(34)17-13-20(31)26(29)9-6-7-19(30)24(26,4)16(17)8-10-22(27,28)2/h6-7,15-18,20-21,31-34H,8-14H2,1-5H3/t15-,16+,17-,18-,20-,21-,22-,23+,24+,25-,26+,27-,28+/m1/s1 |
| Inchi Key | NGDNSEJCTJLCLZ-XPCGPMHASA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.84 |
| TPSA | 119.75 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 2 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10356 | Jaborosa bergii | No | Low | Nicotra, V. E., Gil, R. R., Vaccarini, C., Oberti, J. C., & Burton, G. (2003). 15,21-Cyclowithanolides from Jaborosa bergii. Journal of Natural Products, 66(11), 1471–1475. https://doi.org/10.1021/np030248c |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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