Bioactive Compound Details
| BioID | bio2782 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL1950975 |
| Molecular Formula | C48H51NO21 |
| Molecular Weight | 977.92 |
| Molecular Weight (Monoisotopic) | 977.2954 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9'-O-Furanoylwilfordine |
| Smiles | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)(OC(=O)c1ccoc1)C(=O)O[C@@H]([C@H](OC(=O)c1ccccc1)[C@@H]2OC(C)=O)[C@]4(C)O |
| Inchi | InChI=1S/C48H51NO21/c1-24(50)61-23-47-38(65-27(4)53)34(63-25(2)51)33-36(64-26(3)52)48(47)46(8,59)37(35(39(47)66-28(5)54)67-40(55)29-13-10-9-11-14-29)68-43(58)44(6,69-41(56)30-17-20-60-21-30)18-16-32-31(15-12-19-49-32)42(57)62-22-45(33,7)70-48/h9-15,17,19-21,33-39,59H,16,18,22-23H2,1-8H3/t33-,34-,35+,36-,37+,38-,39+,44?,45+,46+,47-,48+/m1/s1 |
| Inchi Key | RUOCMZOULQONMB-CSQIADDDSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 1.0 |
| Np Likeness Score | 1.51 |
| Records Key | ['3'] |
| Records Name | [9'-O-furanoylwilfordine"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
