| Phytochemical Name : Ligustilide |
| PCNDIDL0058 |
| Pubchem CID : 5319022 |
| Molecular formula: C12H14O2 |
| Canonical SMILES : CCCC=C1C2=C(C=CCC2)C(=O)O1 |
Synonymes : Ligustilide|4431-01-0|Ligustilide A|(Z)-Ligustilide|81944-09-4|(Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one|1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (3Z)-|Z-ligustilide|1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-|cis-ligustilide|3-butylidene-4,5-dihydrophthalide|(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one|CHEMBL481246|CHEBI:68232|10HE68JD06|trans-ligustilide|1(3H)-Isobenzofuranone, 3-butylidene-4,5-dihydro-, (Z)-|Ligusticide|Ligustilide, (E)-|Spectrum5_000551|(3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one|cis-Ligustilidecis-Ligustilide|UNII-10HE68JD06|SCHEMBL11967666|Ligustilide, >=98% (HPLC)|BCP09458|HY-N0401|BDBM50441016|MFCD01861511|s9385|AKOS006276856|AC-8049|CCG-266505|CS-5299|AS-15334|L-170|C16987|F30153|3-Butyliden-4,5-dihydro-3H-isobenzofuran-1-one|A826540|Q-100482|(3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one.|Q27136725|(3Z)-3-BUTYLIDENE-4,5-DIHYDRO-1(3H)-ISOBENZOFURANONE|(1E)-2-(4-Chlorophenyl)-3-(4-morpholinyl)-N-[(Z)-4-pyridinylmethylidene]-3-thioxo-1-propen-1-amine|3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone;1(3H)-Isobenzofuranone,3-butylidene-4,5-dihydro-;(3Z)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 2.720 |
| Log Po/w (XLOGP3) : 2.700 |
| Log Po/w (WLOGP) : 2.870 |
| Log Po/w (MLOGP) : 2.470 |
| Log Po/w (SILICOS-IT) : 2.990 |
| Consensus Log Po/w : 2.750 |