| Phytochemical Name : Scopolin |
| PCNDIDS0063 |
| Pubchem CID : 439514 |
| Molecular formula: C16H18O9 |
| Canonical SMILES : COC1=C(C=C2C(=C1)C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O |
Synonymes : Scopolin|531-44-2|Scopoloside|Murrayin|Scopoletin 7-glucoside|Scopoletin 7-O-Glucoside|UNII-1Y49270PY8|CHEBI:16065|7beta-D-Glucopyranosyloxy-6-methoxycumarin|1Y49270PY8|NSC 404560|CHEMBL225024|NSC-404560|6-methoxy-2-oxo-2H-chromen-7-yl beta-D-glucopyranoside|2H-1-Benzopyran-2-one, 7-(beta-D-glucopyranosyloxy)-6-methoxy-|scopoletin glucoside|6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one|SCOPOLIN [MI]|2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-6-methoxy-|SCHEMBL1674804|DTXSID20967621|HY-N0341|BDBM50428428|MFCD02259444|s3262|AKOS032962035|7-O-beta-GLUCOPYRANOSYLSCOPOLETIN|AC-34148|MS-25509|7-O-.BETA.-GLUCOPYRANOSYLSCOPOLETIN|SCOPOLETIN 7-O-beta-D-GLUCOPYRANOSIDE|CS-0008900|FT-0688307|6-METHOXYCOUMARIN 7-O-beta-D-GLUCOSIDE|C01527|SCOPOLETIN 7-O-.BETA.-D-GLUCOPYRANOSIDE|6-METHOXYCOUMARIN 7-O-.BETA.-D-GLUCOSIDE|6-METHOXY-7-(beta-D-GLUCOPYRANOSYLOXY)COUMARIN|7-(beta-D-GLUCOPYRANOSYLOXY)-6-METHOXYCOUMARIN|Q15426984|6-METHOXY-7-(.BETA.-D-GLUCOPYRANOSYLOXY)COUMARIN|7-(.BETA.-D-GLUCOPYRANOSYLOXY)-6-METHOXYCOUMARIN|7-(beta-D-glucopyranosoyloxy)-6-methoxy-2H-1-benzopyran-2-one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.910 |
| Log Po/w (XLOGP3) : -1.050 |
| Log Po/w (WLOGP) : -1.020 |
| Log Po/w (MLOGP) : -1.230 |
| Log Po/w (SILICOS-IT) : -0.200 |
| Consensus Log Po/w : -0.320 |