General Characteristics
| NatID | 1653 |
| Common Name | NatID_1653 |
| Molecular Formula | C28H36O6 |
| Chemical Class | Steroids and steroid derivatives > 5,6-epoxysteroids |
| Molecular Weight | 468.251 g/mol |
| Other names | 643752-90-3 |
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]3O[C@]34CC=CC(=O)[C@]54C)O[C@@H](O)[C@@]1(C)O2 |
| Inchi | InChI=1S/C28H36O6/c1-23-9-7-16-15(11-20-28(33-20)8-5-6-19(29)25(16,28)3)21(23)14-10-17(27(23,31)12-14)18-13-24(2)26(4,34-24)22(30)32-18/h5-6,14,16-18,20,22,30-31H,7-13H2,1-4H3/t14-,16-,17+,18+,20+,22+,23-,24-,25-,26+,27+,28+/m0/s1 |
| Inchi Key | PUTXXKMZSOGRTC-JPCSXPMHSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.20 |
| TPSA | 91.82 |
| HBD | 2 |
| HBA | 6 |
| Rotatable Bonds | 1 |
| Aromatic Rings | 0 |
| Heavy Atoms | 34 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10353 | 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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