Bioactive Compound Details
| BioID | bio2080 |
|---|---|
| Name | 9-O-DESMETHYL KABIRAMIDE B |
| ChEMBL ID | CHEMBL552764 |
| Molecular Formula | C46H67N5O14 |
| Molecular Weight | 914.06 |
| Molecular Weight (Monoisotopic) | 913.4685 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | 9-O-Desmethyl Kabiramide B |
| Smiles | CO[C@H]([C@H](C)/C=C/N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](C[C@@H]1OC(=O)C[C@@H](OC(N)=O)C[C@H](C)C[C@H](O)[C@H](C)[C@@H](O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/C[C@H](O)[C@H]1C)OC |
| Inchi | InChI=1S/C46H67N5O14/c1-25-17-31(64-46(47)58)19-41(56)65-39(20-38(59-8)26(2)13-14-36(54)30(6)43(60-9)27(3)15-16-51(7)24-52)28(4)35(53)11-10-12-40-48-33(22-61-40)44-50-34(23-63-44)45-49-32(21-62-45)42(57)29(5)37(55)18-25/h10,12,15-16,21-31,35,37-39,42-43,53,55,57H,11,13-14,17-20H2,1-9H3,(H2,47,58)/b12-10+,16-15+/t25-,26-,27+,28+,29-,30-,31-,35-,37-,38-,39-,42+,43+/m0/s1 |
| Inchi Key | VXRUIPMXEQHYMT-PNYLVMIPSA-N |
| Molecular Species | NEUTRAL |
| Targets | 5.0 |
| Bioactivities | 7.0 |
| Np Likeness Score | 1.11 |
| Records Key | ['3'] |
| Records Name | ['9-O-desmethyl kabiramide B'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
