General Characteristics
| NatID | 1523 |
| Common Name | NatID_1523 |
| Molecular Formula | C27H44O10S2 |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 592.238 g/mol |
| Other names | 180305-83-3 |
Representations
| Smiles | 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)C(C)C |
| Inchi | InChI=1S/C27H44O10S2/c1-15(2)16(3)6-11-22(36-38(30,31)32)19-10-9-18-17-7-8-20-25(29)23(37-39(33,34)35)12-13-26(20,4)24(17)21(28)14-27(18,19)5/h6,11,15,17-25,28-29H,3,7-10,12-14H2,1-2,4-5H3,(H,30,31,32)(H,33,34,35)/b11-6+/t17-,18-,19+,20+,21-,22+,23+,24+,25-,26-,27-/m0/s1 |
| Inchi Key | ACBAMBDLSYCQLP-UIAUJRJPSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.73 |
| TPSA | 167.66 |
| HBD | 4 |
| HBA | 8 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 39 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 10 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10201 | 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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