Bioactive Compound Details
| BioID | bio2799 |
|---|---|
| Name | symplostatin 9 |
| ChEMBL ID | CHEMBL2338551 |
| Molecular Formula | C46H62N7NaO16S |
| Molecular Weight | 1024.09 |
| Molecular Weight (Monoisotopic) | 1001.4052 |
| Type | Unknown |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | symplostatin 9 |
| Smiles | C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](COS(=O)(=O)[O-])OC)C(C)C)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)N2C(=O)[C@H](CC[C@H]2O)NC1=O.[Na+] |
| Inchi | InChI=1S/C46H63N7O16S.Na/c1-9-30-39(56)48-31-19-20-35(55)53(44(31)61)33(22-27-13-11-10-12-14-27)45(62)52(7)32(21-28-15-17-29(54)18-16-28)40(57)50-37(25(4)5)46(63)69-26(6)38(43(60)47-30)51-42(59)36(24(2)3)49-41(58)34(67-8)23-68-70(64,65)66;/h9-18,24-26,31-38,54-55H,19-23H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)(H,64,65,66);/q;+1/p-1/b30-9-;/t26-,31+,32+,33+,34-,35-,36+,37+,38+;/m1./s1 |
| Inchi Key | NHXDDQPGWZNWED-FYNDLZNZSA-M |
| Molecular Species | None |
| Targets | 2.0 |
| Bioactivities | 5.0 |
| Np Likeness Score | None |
| Records Key | ['5'] |
| Records Name | ['symplostatin 9'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
