General Characteristics
| NatID | 1418 |
| Common Name | NatID_1418 |
| Molecular Formula | C32H56NaO12S |
| Chemical Class | Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| Molecular Weight | 687.339 g/mol |
| Other names | 151078-92-1 |
Representations
| Smiles | CC(C)C(CCC(C)C1CC(O)C2C1(C)CCC1C3(C)CCC(O)CC3C(O)CC12O)OC1OCC(OS(=O)(=O)O)C(O)C1O.[Na] |
| Inchi | InChI=1S/C32H56O12S.Na/c1-16(2)23(43-29-27(37)26(36)24(15-42-29)44-45(39,40)41)7-6-17(3)19-13-21(34)28-31(19,5)11-9-25-30(4)10-8-18(33)12-20(30)22(35)14-32(25,28)38;/h16-29,33-38H,6-15H2,1-5H3,(H,39,40,41); |
| Inchi Key | XNVLONYJAPVMCG-UHFFFAOYSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.41 |
| TPSA | 203.44 |
| HBD | 7 |
| HBA | 11 |
| Rotatable Bonds | 9 |
| Aromatic Rings | 0 |
| Heavy Atoms | 46 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 12 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10051 | Cosmasterias lurida | No | Low | Maier, M. S., Roccatagliata, A., & Seldes, A. M. (1993). Two Novel Steroidal Glycoside Sulfates from the Starfish Cosmasterias lurida. Journal of Natural Products, 56(6), 939–942. https://doi.org/10.1021/np50096a020 |
| Bioassay ID | NPASS ID | Target | Activity type | Activity |
|---|---|---|---|---|
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