General Characteristics
| NatID | 1668 |
| Common Name | NatID_1668 |
| Molecular Formula | C56H90O23 |
| Chemical Class | Steroids and steroid derivatives > Steroidal glycosides |
| Molecular Weight | 1130.587 g/mol |
| Other names | 347423-64-7 |
Representations
| Smiles | CO[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@H]4[C@H](O[C@H]5CC[C@]6(C)[C@H]7CC[C@]89C(=O)O[C@@](C)(CCCC(C)C)[C@H]8[C@@H](OC(C)=O)C[C@@]9(C)C7=CC[C@H]6C5(C)C)OC[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)O[C@H](CO)[C@H]2O)O[C@H](CO)[C@H]1O |
| Inchi | InChI=1S/C56H90O23/c1-24(2)12-11-17-55(9)46-30(72-26(4)59)20-54(8)28-13-14-33-52(5,6)34(16-18-53(33,7)27(28)15-19-56(46,54)51(68)79-55)75-50-45(35(61)29(60)23-70-50)78-47-39(65)38(64)42(25(3)71-47)76-49-41(67)44(37(63)32(22-58)74-49)77-48-40(66)43(69-10)36(62)31(21-57)73-48/h13,24-25,27,29-50,57-58,60-67H,11-12,14-23H2,1-10H3/t25-,27+,29-,30+,31-,32-,33+,34+,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-,47+,48+,49+,50+,53-,54+,55+,56-/m1/s1 |
| Inchi Key | BCSUSAYLPPKQTO-PEDITTJXSA-N |
| 3D Structure |
Calculated Properties
| clogP | 0.23 |
| TPSA | 337.97 |
| HBD | 10 |
| HBA | 23 |
| Rotatable Bonds | 16 |
| Aromatic Rings | 0 |
| Heavy Atoms | 79 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 23 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10371 | Staurocucumis liouvillei | No | Low | Maier, M. S., Roccatagliata, A. J., Kuriss, A., Chludil, H., Seldes, A. M., Pujol, C. A., & Damonte, E. B. (2001). Two New Cytotoxic and Virucidal Trisulfated Triterpene Glycosides from the Antarctic Sea Cucumber Staurocucumis liouvillei. Journal of Natural Products, 64(6), 732–736. https://doi.org/10.1021/np000584i |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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