Bioactive Compound Details
| BioID | bio2680 |
|---|---|
| Name | LYNGBYASTATIN 9 |
| ChEMBL ID | CHEMBL2338547 |
| Molecular Formula | C49H68N8O12 |
| Molecular Weight | 961.13 |
| Molecular Weight (Monoisotopic) | 960.4957 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | Lyngbyastatin 9 |
| Smiles | C/C=C1\NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CCC)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 |
| Inchi | InChI=1S/C49H68N8O12/c1-10-15-37(59)50-28(7)42(61)53-39(26(3)4)45(64)55-41-29(8)69-49(68)40(27(5)6)54-44(63)35(24-31-18-20-32(58)21-19-31)56(9)48(67)36(25-30-16-13-12-14-17-30)57-38(60)23-22-34(47(57)66)52-43(62)33(11-2)51-46(41)65/h11-14,16-21,26-29,34-36,38-41,58,60H,10,15,22-25H2,1-9H3,(H,50,59)(H,51,65)(H,52,62)(H,53,61)(H,54,63)(H,55,64)/b33-11-/t28-,29+,34-,35-,36-,38+,39-,40-,41-/m0/s1 |
| Inchi Key | KROYJVUBAIMQLZ-MOVCJJAASA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 0.9 |
| Records Key | ['Lyngbyastatin 9'] |
| Records Name | ['Lyngbyastatin 9'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
