General Characteristics
| NatID | 1518 |
| Common Name | NatID_1518 |
| Molecular Formula | C27H48O8S |
| Chemical Class | Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| Molecular Weight | 532.307 g/mol |
| Other names | 173740-55-1 |
Representations
| Smiles | C[C@@H](CCC[C@@H](C)[C@H]1C[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)COS(=O)(=O)O |
| Inchi | InChI=1S/C27H48O8S/c1-16(15-35-36(32,33)34)6-5-7-17(2)21-13-22(29)24-19-12-23(30)27(31)14-18(28)8-11-26(27,4)20(19)9-10-25(21,24)3/h16-24,28-31H,5-15H2,1-4H3,(H,32,33,34)/t16-,17+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27-/m0/s1 |
| Inchi Key | AAGBBYVUUYYMQU-DMSIPSRZSA-N |
| 3D Structure |
Calculated Properties
| clogP | 3.32 |
| TPSA | 144.52 |
| HBD | 5 |
| HBA | 7 |
| Rotatable Bonds | 8 |
| Aromatic Rings | 0 |
| Heavy Atoms | 36 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 8 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10195 | 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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