General Characteristics
| NatID | 1517 |
| Common Name | NatID_1517 |
| Molecular Formula | C27H48O6 |
| Chemical Class | Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| Molecular Weight | 468.345 g/mol |
| Other names | 130856-16-5 |
Representations
| Smiles | C[C@H](CO)CCC[C@@H](C)[C@H]1[C@@H](O)[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 |
| Inchi | InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-23(31)24(32)22-18-12-20(30)27(33)13-17(29)8-11-26(27,4)19(18)9-10-25(21,22)3/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18+,19-,20+,21-,22+,23+,24+,25+,26+,27-/m0/s1 |
| Inchi Key | CLNZRUHMYVMUAU-CRKBTTAASA-N |
| 3D Structure |
Calculated Properties
| clogP | 2.47 |
| TPSA | 121.38 |
| HBD | 6 |
| HBA | 6 |
| Rotatable Bonds | 6 |
| Aromatic Rings | 0 |
| Heavy Atoms | 33 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 6 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10194 | 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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