| ID | 2575 |
| Name | Macoline |
| Pubchem ID | 442321 |
| KEGG ID | C09580 |
| Source | Abuta grisebachii |
| Type | Natural |
| Function | muscle relaxant |
| Drug Like Properties | No |
| Molecular Weight | 609.73 |
| Exact mass | 609.296462 |
| Molecular formula | C37H41N2O6+ |
| XlogP | 6 |
| Topological Polar Surface Area | 80.6 |
| H-Bond Donor | 2 |
| H-Bond Acceptor | 7 |
| Rotational Bond Count | 2 |
| IUPAC Name | N/A |
| Structure | |
| SDF file | |
| MOL file | |
| PDB file | |
| Canonical SMILE | CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)OC5=CC=C(CC6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC |
| Isomeric SMILE | CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@@H]6C7=C(O3)C(=C(C=C7CC[N+]6(C)C)OC)O)C=C5)OC |
| Drugpedia | wiki |
| References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |
| ID | 2685 |
| Name | Metocurine |
| Pubchem ID | 21233 |
| KEGG ID | C07919 |
| Source | Cyclea hainanensis |
| Type | Natural |
| Function | muscle relaxant |
| Drug Like Properties | No |
| Molecular Weight | 652.82 |
| Exact mass | 652.351237 |
| Molecular formula | C40H48N2O6+2 |
| XlogP | 6.7 |
| Topological Polar Surface Area | 55.4 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 6 |
| Rotational Bond Count | 4 |
| IUPAC Name | N/A |
| Structure | |
| SDF file | |
| MOL file | |
| PDB file | |
| Canonical SMILE | C[N+]1(CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C |
| Isomeric SMILE | C[N+]1(CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)OC)O3)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)C |
| Drugpedia | wiki |
| References | 1. Source 2. Function 3. All Records |
| ID | 3108 |
| Name | Rodiasine |
| Pubchem ID | 442345 |
| KEGG ID | C09624 |
| Source | Ocotea venenosa |
| Type | Natural |
| Function | muscle relaxant |
| Drug Like Properties | No |
| Molecular Weight | 622.75 |
| Exact mass | 622.304287 |
| Molecular formula | C38H42N2O6 |
| XlogP | 6.4 |
| Topological Polar Surface Area | 72.9 |
| H-Bond Donor | 1 |
| H-Bond Acceptor | 8 |
| Rotational Bond Count | 4 |
| IUPAC Name | N/A |
| Structure | |
| SDF file | |
| MOL file | |
| PDB file | |
| Canonical SMILE | CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
| Isomeric SMILE | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)C5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC |
| Drugpedia | wiki |
| References | 1. Harborne,Phytochemical Dictionary Second Edition,Taylor and Francis,(1999),Chapter21 2. Source 3. Function 4. All Records |