1.0 2010-04-08 22:10:16 UTC 2019-11-26 03:07:12 UTC FDB012613 Ligustilide Constituent of Angelica subspecies Ligustilide is found in wild celery, lovage, and herbs and spices. (E)-Ligustilide 3-Butylidene-4,5-dihydro-1(3H)-isobenzofuranone, 9CI 3-Butylidene-4,5-dihydrophthalide, 8CI C12H14O2 190.2384 190.099379692 (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one Z-ligustilide 4431-01-0 CCC\C=C1\OC(=O)C2=C1CCC=C2 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+ IQVQXVFMNOFTMU-DHZHZOJOSA-N belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety. Isobenzofurans Organic compounds Organoheterocyclic compounds Isobenzofurans Aliphatic heteropolycyclic compounds Butenolides Carbonyl compounds Enoate esters Enol esters Hydrocarbon derivatives Lactones Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds 2-furanone Aliphatic heteropolycyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid derivative Carboxylic acid ester Dihydrofuran Enoate ester Enol ester Hydrocarbon derivative Isobenzofuran Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle logp 3.48 ALOGPS logs -2.58 ALOGPS solubility 5.02e-01 g/l ALOGPS logp 2.73 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one ChemAxon average_mass 190.2384 ChemAxon mono_mass 190.099379692 ChemAxon smiles CCC\C=C1\OC(=O)C2=C1CCC=C2 ChemAxon formula C12H14O2 ChemAxon 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+ ChemAxon inchikey IQVQXVFMNOFTMU-DHZHZOJOSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 58.04 ChemAxon polarizability 21.14 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17254 Specdb::CMs 134944 Specdb::CMs 142678 Specdb::MsIr 6543 Specdb::MsIr 6544 Specdb::MsMs 72876 Specdb::MsMs 72877 Specdb::MsMs 72878 Specdb::MsMs 131898 Specdb::MsMs 131899 Specdb::MsMs 131900 Specdb::MsMs 2691617 Specdb::MsMs 2691618 Specdb::MsMs 2691619 Specdb::MsMs 2991149 Specdb::MsMs 2991150 Specdb::MsMs 2991151 HMDB34277 #<Reference:0x000055ce326b05e8> #<Reference:0x000055ce326b0430> Celery stalks Type 1 specific Apium graveolens var. dulce 117781 Herbs and Spices Unknown generic Lovage Type 1 specific Levisticum officinale 48042 Wild celery Type 1 specific Apium graveolens 4045 0.1 0.1 0.1 mg/100 g Anti prostaglandin 550 A chemical substance which inhibits the function of the endocrine glands, the biosynthesis of their secreted hormones, or the action of hormones upon their specific sites. Anti-arrhythmic 129 A drug used for the treatment or prevention of cardiac arrhythmias. Anti-arrhythmia drugs may affect the polarisation-repolarisation phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibres. Anti-asthmatic 134 A drug used to treat asthma. Anti-constrictive 203 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Anti-spasmodic 619 Any substance introduced into a living organism with therapeutic or diagnostic purpose. Myorelaxant 1134 Tracheorelaxant 1372