| ID | 3228 |
| Name | Spasmofen |
| Pubchem ID | 11980080 |
| KEGG ID | N/A |
| Source | N/A |
| Type | Unknown |
| Function | Anti-inflammatory |
| Drug Like Properties | No |
| Molecular Weight | 1801.74 |
| Exact mass | 1801.660796 |
| Molecular formula | C95H112Cl4N5O21+ |
| XlogP | N/A |
| Topological Polar Surface Area | 279 |
| H-Bond Donor | 8 |
| H-Bond Acceptor | 25 |
| Rotational Bond Count | 16 |
| IUPAC Name | N/A |
| Structure | |
| SDF file | |
| MOL file | |
| PDB file | |
| Canonical SMILE | CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O.CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O.CN1CCC2=CC3=C(C(=C2C1C4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl.Cl.Cl.Cl |
| Isomeric SMILE | CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O.CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3.C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC.Cl.Cl.Cl.Cl |
| Drugpedia | wiki |
| References | 1. Source 2. Function 3. All Records |