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ScientificNameLabel
Ligustilide
PHCD compound ID : 4189
Chemical Names :
Ligustilide , 3-butylidene-4,5-dihydrophthalide
Molecular Formula : C12H14O2
Molecular Weight : 190.09938
More Details :
Names & Synonyms: (3Z)-3-butylidene-4,5-dihydroisobenzofuran-1-one , (3Z)-3-butylidene-4,5-dihydro-2-benzofuran-1-one
Smiles: CCC/C=C/1\OC(=O)C2=C1CCC=C2
InChi : InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3/b11-8-
InChi Key : InChIKey=IQVQXVFMNOFTMU-FLIBITNWSA-N
PubChem ID : 5319022
Rotatable bond count : 2 Rule of five : 0
Hydrogen bond acceptor count : 2 Ionization potential : 8.985193
Hydrogen bond donor count : 0 Electric dipole moment : 5.243
XLogP : 2.819 VDW volume : 198.429975
Molecular weight : 190.09938 HOMO-LUMO gap : 7.850000
Herb list :
Refrences & Litretures:
  
594.      Journal:'ANTICANCER RESEARCH'      Year:'2011'      Volume:'31'      Page:'185'      DOI:''      Title:'Chemical Composition and Antiproliferative Activity of Essential Oil from the Leaves of a Medicinal Herb, Levisticum officinale, against UMSCC1 Head and Neck Squamous Carcinoma Cells'
757.      Journal:'CLINICS'      Year:'2011'      Volume:'66'      Page:'843'      DOI:'10.1590/S1807-59322011000500022'      Title:'Chemical composition of the essential oil from Kelussia odoratissima Mozaff. and the evaluation of its sedative and anxiolytic effects in mice'
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