Bioactive Compound Details
| BioID | bio199986 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL509897 |
| Molecular Formula | C45H53Cl2NO14 |
| Molecular Weight | 902.82 |
| Molecular Weight (Monoisotopic) | 901.2843 |
| Type | Small molecule |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | (2'S,3'R)-Dichlorocephalomannine |
| Smiles | CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)[C@](C)(Cl)[C@@H](C)Cl)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O |
| Inchi | InChI=1S/C45H53Cl2NO14/c1-22-28(60-39(55)33(52)32(26-15-11-9-12-16-26)48-40(56)43(8,47)23(2)46)20-45(57)37(61-38(54)27-17-13-10-14-18-27)35-42(7,29(51)19-30-44(35,21-58-30)62-25(4)50)36(53)34(59-24(3)49)31(22)41(45,5)6/h9-18,23,28-30,32-35,37,51-52,57H,19-21H2,1-8H3,(H,48,56)/t23-,28+,29+,30-,32+,33-,34-,35+,37+,42-,43-,44+,45-/m1/s1 |
| Inchi Key | QSYMCEMXHBPDHG-VHEIIKDYSA-N |
| Molecular Species | NEUTRAL |
| Targets | 1.0 |
| Bioactivities | 3.0 |
| Np Likeness Score | 1.97 |
| Records Key | ['10'] |
| Records Name | [(2''S,3''R)-dichlorocephalomannine"]" |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
