General Characteristics
| NatID | 1651 |
| Common Name | NatID_1651 |
| Molecular Formula | C28H39ClO7 |
| Chemical Class | Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| Molecular Weight | 522.238 g/mol |
| Other names | 643743-42-4 |
Representations
| Smiles | C[C@]12C[C@H]([C@H]3C[C@H]4C[C@]3(O)[C@@]3(C)CC[C@H]5[C@@H](C[C@@H](O)[C@@]6(Cl)CC=CC(=O)[C@]56C)[C@]43O)O[C@@H](O)[C@@]1(C)O2 |
| Inchi | InChI=1S/C28H39ClO7/c1-22-9-7-15-16(11-20(31)26(29)8-5-6-19(30)24(15,26)3)28(22,34)14-10-17(27(22,33)12-14)18-13-23(2)25(4,36-23)21(32)35-18/h5-6,14-18,20-21,31-34H,7-13H2,1-4H3/t14-,15-,16+,17+,18+,20+,21+,22+,23-,24-,25+,26-,27+,28+/m0/s1 |
| Inchi Key | WVKQRWPMVUTBRR-VAQBILSLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.45 |
| TPSA | 119.75 |
| HBD | 4 |
| HBA | 7 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 7 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10351 | 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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