General Characteristics
| NatID | 1522 |
| Common Name | NatID_1522 |
| Molecular Formula | C26H44O10S2 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 580.238 g/mol |
| Other names | 180305-82-2 |
Representations
| Smiles | CC(C)C/C=C/[C@@H](OS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4[C@H](O)[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C |
| Inchi | InChI=1S/C26H44O10S2/c1-15(2)6-5-7-21(35-37(29,30)31)18-11-10-17-16-8-9-19-24(28)22(36-38(32,33)34)12-13-25(19,3)23(16)20(27)14-26(17,18)4/h5,7,15-24,27-28H,6,8-14H2,1-4H3,(H,29,30,31)(H,32,33,34)/b7-5+/t16-,17-,18+,19+,20-,21+,22+,23+,24-,25-,26-/m0/s1 |
| Inchi Key | BYNVSHRXOQABPK-XQZROGDYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.57 |
| TPSA | 167.66 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 38 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10200 | Ophioplocus januarii | No | Low | Roccatagliata, A. J., Maier, M. S., Seldes, A. M., Pujol, C. A., & Damonte, E. B. (1996). Antiviral Sulfated Steroids from the Ophiuroid Ophioplocus januarii. Journal of Natural Products, 59(9), 887–889. https://doi.org/10.1021/np960171a |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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