General Characteristics
| NatID | 1516 |
| Common Name | NatID_1516 |
| Molecular Formula | C56H90NaO28S |
| Chemical Class | Steroids and steroid derivatives > Vitamin D and derivatives |
| Molecular Weight | 1265.524 g/mol |
| Other names | 102679-93-6 |
Representations
| Smiles | CC(C)=CC(=O)CC(C)(O)C1CCC2C3CC(OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4CC(OS(=O)(=O)O)CCC4(C)C3=CCC21C.[Na] |
| Inchi | InChI=1S/C56H90O28S.Na/c1-21(2)15-25(58)18-56(8,70)34-10-9-28-27-17-31(30-16-26(84-85(71,72)73)11-13-54(30,6)29(27)12-14-55(28,34)7)78-51-45(69)46(37(61)24(5)77-51)81-52-47(82-49-43(67)40(64)35(59)22(3)75-49)39(63)33(20-74-52)80-53-48(42(66)38(62)32(19-57)79-53)83-50-44(68)41(65)36(60)23(4)76-50;/h12,15,22-24,26-28,30-53,57,59-70H,9-11,13-14,16-20H2,1-8H3,(H,71,72,73); |
| Inchi Key | FXCGIPZKVSRANF-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | -3.14 |
| TPSA | 435.96 |
| HBD | 14 |
| HBA | 27 |
| Rotatable Bonds | 17 |
| Aromatic Rings | 0 |
| Heavy Atoms | 86 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 28 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10193 | Luidia ludwigi | No | Low | Roccatagliata, A. J., Maier, M. S., & Seldes, A. M. (1995). A Novel Marine Steroidal Sulfate from the Starfish Luidia ludwigi. Journal of Natural Products, 58(12), 1941–1944. https://doi.org/10.1021/np50126a024 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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