1.02010-04-08 22:06:01 UTC2019-11-26 02:59:42 UTCFDB003953IsoimperatorinIsoimperatorin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Isoimperatorin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isoimperatorin can be found in a number of food items such as parsley, lime, wild celery, and parsnip, which makes isoimperatorin a potential biomarker for the consumption of these food products. Isoimperatorin is a non-carcinogenic (not listed by IARC) potentially toxic compound. If the compound has been ingested, rapid gastric lavage should be performed using 5% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of '-oximes' has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB).4-[(3-Methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-oneIso-imperatorinIsoimperatorinC16H14O4270.28270.0892089364-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-one4-[(3-methylbut-2-en-1-yl)oxy]furo[3,2-g]chromen-7-one482-45-1CC(C)=CCOC1=C2C=CC(=O)OC2=CC2=C1C=CO2InChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3IGWDEVSBEKYORK-UHFFFAOYSA-N belongs to the class of organic compounds known as psoralens. These are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one.PsoralensOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesFuranocoumarinsAromatic heteropolycyclic compounds1-benzopyransAlkyl aryl ethersBenzenoidsBenzofuransFuransHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivatives1-benzopyranAlkyl aryl etherAromatic heteropolycyclic compoundBenzenoidBenzofuranBenzopyranEtherFuranHeteroaromatic compoundHydrocarbon derivativeLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePsoralenPyranPyranonepsoralenslogp3.67logs-3.89solubility3.49e-02 g/llogp3.15pka_strongest_basic-2.8iupac4-[(3-methylbut-2-en-1-yl)oxy]-7H-furo[3,2-g]chromen-7-oneaverage_mass270.28mono_mass270.089208936smilesCC(C)=CCOC1=C2C=CC(=O)OC2=CC2=C1C=CO2formulaC16H14O4inchiInChI=1S/C16H14O4/c1-10(2)5-7-19-16-11-3-4-15(17)20-14(11)9-13-12(16)6-8-18-13/h3-6,8-9H,7H2,1-2H3inchikeyIGWDEVSBEKYORK-UHFFFAOYSA-Npolar_surface_area48.67refractivity75.97polarizability28.26rotatable_bond_count3acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::EiMs172Specdb::CMs108654Specdb::CMs121268Specdb::MsMs72987Specdb::MsMs72988Specdb::MsMs72989Specdb::MsMs132057Specdb::MsMs132058Specdb::MsMs132059Specdb::MsMs2252838Specdb::MsMs2253646Specdb::MsMs2254857Specdb::MsMs2255706Specdb::MsMs2258821Specdb::MsMs2259749Specdb::MsMs3440665Specdb::MsMs3440666Specdb::MsMs3440667Specdb::MsMs3440668Specdb::MsMs3440669Specdb::MsMs3440670LemonType 1specificCitrus limon2708LimeType 1specificCitrus aurantiifolia159033ParsleyType 1specificPetroselinum crispum40430.30.30.3mg/100 gParsnipType 1specificPastinaca sativa4041Wild celeryType 1specificApium graveolens4045acetylcholinesterase inhibitor21An EC 3.1.1.* (carboxylic ester hydrolase) inhibitor that interferes with the action of enzyme acetylcholinesterase (EC 3.1.1.7), which helps breaking down of acetylcholine into choline and acetic acid.antitumor promoter673A substance that inhibits or prevents the proliferation of neoplasms.artemicide707calcium antagonist748Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.cytochrome-P450 inhibitor855An enzyme inhibitor that interferes with the activity of cytochrome P450 involved in catalysis of organic substances.cytotoxic859A role played by the molecular entity or part thereof which causes the development of a pathological process.diabetic-macular-edema inhibitor884A substance that diminishes the rate of a chemical reaction.pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.