General Characteristics
| NatID | 1416 |
| Common Name | NatID_1416 |
| Molecular Formula | C33H58O13S |
| Chemical Class | Steroids and steroid derivatives > Steroidal glycosides |
| Molecular Weight | 694.360 g/mol |
| Other names | 124596-52-7 |
Representations
| Smiles | CC(C)[C@H](CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)O[C@@H]1O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
| Inchi | InChI=1S/C33H58O13S/c1-16(2)23(45-30-28(39)27(38)26(37)24(46-30)15-44-47(41,42)43)7-6-17(3)19-13-21(35)29-32(19,5)11-9-25-31(4)10-8-18(34)12-20(31)22(36)14-33(25,29)40/h16-30,34-40H,6-15H2,1-5H3,(H,41,42,43)/t17-,18+,19-,20-,21-,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+/m1/s1 |
| Inchi Key | BJWMPMGTVGGFTB-RPXCZLKLSA-N |
| 3D Structure |
Calculated Properties
| clogP | 1.15 |
| TPSA | 223.67 |
| HBD | 8 |
| HBA | 12 |
| Rotatable Bonds | 10 |
| Aromatic Rings | 0 |
| Heavy Atoms | 47 |
| Aromatic Carbocycles | 0 |
| Aromatic Heterocycles | 0 |
| Number of NO | 13 |
Experiments
| EID | Source | Semisynthetic? | Confidence level | References |
|---|---|---|---|---|
| 10049 | 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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