Bioactive Compound Details
| BioID | bio2371 |
|---|---|
| Name | BIS(9)-HUPERZINE B |
| ChEMBL ID | CHEMBL367977 |
| Molecular Formula | C41H54N6O4 |
| Molecular Weight | 694.92 |
| Molecular Weight (Monoisotopic) | 694.4207 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar12 |
| Target Name | Toll-like receptor 9 (TLR9) |
| Synonyms | None |
| Smiles | CC1=CC2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)CN(C)CCCN(C)CC(=O)N1CCC[C@@H]2C3C=C(C)C[C@]21c1ccc(=O)[nH]c1C3 |
| Inchi | InChI=1S/C41H54N6O4/c1-26-18-28-20-34-32(10-12-36(48)42-34)40(22-26)30(28)8-5-16-46(40)38(50)24-44(3)14-7-15-45(4)25-39(51)47-17-6-9-31-29-19-27(2)23-41(31,47)33-11-13-37(49)43-35(33)21-29/h10-13,18-19,28-31H,5-9,14-17,20-25H2,1-4H3,(H,42,48)(H,43,49)/t28?,29?,30-,31-,40-,41-/m1/s1 |
| Inchi Key | KTFGBMXGPUIYSS-LMMAWDAISA-N |
| Molecular Species | NEUTRAL |
| Targets | 3.0 |
| Bioactivities | 3.0 |
| Np Likeness Score | 0.26 |
| Records Key | ['Bis(9)-HupB,5b'] |
| Records Name | ['Bis(9)-Huperzine B'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
