General Characteristics
| NatID | 1655 |
| Common Name | NatID_1655 |
| Molecular Formula | C28H37ClO6 |
| Chemical Class | Steroids and steroid derivatives > Oxosteroids |
| Molecular Weight | 504.228 g/mol |
| Other names | 643752-92-5 |
Representations
| Smiles | C[C@]12C[C@H]([C@H]3C[C@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5C(=C43)C[C@@H](O)[C@@]3(Cl)CC=CC(=O)[C@]53C)O[C@@H](O)[C@@]1(C)O2 |
| Inchi | InChI=1S/C28H37ClO6/c1-23-9-7-16-15(11-20(31)27(29)8-5-6-19(30)25(16,27)3)21(23)14-10-17(28(23,33)12-14)18-13-24(2)26(4,35-24)22(32)34-18/h5-6,14,16-18,20,22,31-33H,7-13H2,1-4H3/t14-,16-,17+,18+,20+,22+,23-,24-,25-,26+,27-,28+/m0/s1 |
| Inchi Key | CVMBQOVPLWICIZ-XWGHPRLRSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.40 |
| TPSA | 99.52 |
| HBD | 3 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 35 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10355 | 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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