| ID | 2300 |
| Name | Ipecoside |
| Pubchem ID | 462196 |
| KEGG ID | N/A |
| Source | Psychotria ipecacuanha |
| Type | Natural |
| Function | Unknown |
| Drug Like Properties | No |
| Molecular Weight | 565.57 |
| Exact mass | 565.215926 |
| Molecular formula | C27H35NO12 |
| XlogP | -0.3 |
| Topological Polar Surface Area | 196 |
| H-Bond Donor | 6 |
| H-Bond Acceptor | 12 |
| Rotational Bond Count | 8 |
| IUPAC Name | methyl(6S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-5-ethenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydro-4H-pyran-3-carboxylate |
| Structure | |
| SDF file | |
| MOL file | |
| PDB file | |
| Canonical SMILE | CC(=O)N1CCC2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O |
| Isomeric SMILE | CC(=O)N1CCC2=CC(=C(C=C2[C@H]1CC3C([C@@H](OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O |
| Drugpedia | wiki |
| References | 1. Source 2. Function 3. All Records |