Bioactive Compound Details
| BioID | bio199428 |
|---|---|
| Name | ADOCIASULFATE-2 |
| ChEMBL ID | CHEMBL426141 |
| Molecular Formula | C36H52Na2O9S2 |
| Molecular Weight | 738.92 |
| Molecular Weight (Monoisotopic) | 694.3209 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | Adociasulfate-2 |
| Smiles | CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(OS(=O)(=O)[O-])ccc(OS(=O)(=O)[O-])c6C[C@@H]54)[C@]3(C)CC[C@@H]12.[Na+].[Na+] |
| Inchi | InChI=1S/C36H54O9S2.2Na/c1-31(2)15-8-16-36(7)25(31)11-18-34(5)27-12-17-33(4)26(32(27,3)20-14-29(34)43-36)13-19-35(6)28(33)21-22-23(44-46(37,38)39)9-10-24(30(22)35)45-47(40,41)42;;/h9-10,25-29H,8,11-21H2,1-7H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/t25-,26+,27+,28-,29-,32+,33+,34-,35-,36-;;/m0../s1 |
| Inchi Key | LLFWGACFIWPWDA-TZYHAVDYSA-L |
| Molecular Species | ACID |
| Targets | 1.0 |
| Bioactivities | 5.0 |
| Np Likeness Score | 1.86 |
| Records Key | ['82, AS-2', 'AS-2'] |
| Records Name | ['Adociasulfate-2', 'adociasulfate-2'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
