1.02010-04-08 22:04:47 UTC2020-09-17 15:34:38 UTCFDB000963Herniarin7-Methoxycoumarin or Herniarin, also known as ayapanin is a methoxy derivative of coumarin or a methyl derivative of umbelliferone. It belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one). 7-Methoxycoumarin is a neutral, hydrophobic molecule that is not soluble in water. It exists as a white to pale yellow powder. It has a pleasant balsamic, sweet or tonka taste/odor. 7-Methoxycoumarin is used as a scent or aroma agent in perfumes, lotions, facial moisturizers, hand creams, hair conditioners, household aerosols, lip balms and baby oils. 7-Methoxycoumarin occurs naturally in many plants and foods and has been detected, but not quantified in, several different plants, such as barley, tarragons, roman camomiles, fruits, and wild celeries. This could make 7-methoxycoumarin a potential biomarker for the consumption of these foods.2H-1-Benzopyran-2-one, 7-methoxy-7-(methyloxy)-2H-chromen-2-one7-Methoxy-2H-1-benzopyran-2-one7-Methoxy-2H-1-benzopyran-2-one, 9CI7-Methoxy-2H-chromen-2-one7-Methoxy-coumarin7-Methoxycoumarin7-METHOXYCOURMARIN7-Methyl ether derivative of UmbelliferoneAyapaninCoumarin, 7-methoxy-Coumarin, 7-methoxy- (8CI)HerniarinHerniarin (6CI)HerniarineMETHOXYCOURMARIN, 7-Methyl umbelliferyl etherMethylumbelliferoneUmbelliferone methyl etherC10H8O3176.171176.0473441187-methoxy-2H-chromen-2-onemethylumbelliferone531-59-9COC1=CC2=C(C=CC(=O)O2)C=C1InChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3LIIALPBMIOVAHH-UHFFFAOYSA-N belongs to the class of organic compounds known as coumarins and derivatives. These are polycyclic aromatic compounds containing a 1-benzopyran moiety with a ketone group at the C2 carbon atom (1-benzopyran-2-one).Coumarins and derivativesOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesAromatic heteropolycyclic compounds1-benzopyransAlkyl aryl ethersAnisolesHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivatives1-benzopyranAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzopyranCoumarinEtherHeteroaromatic compoundHydrocarbon derivativeLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePyranPyranonecoumarinscoumarinslogp1.88logs-2.55solubility4.99e-01 g/lmelting_pointMp 117-118°logp1.63pka_strongest_basic-4.8iupac7-methoxy-2H-chromen-2-oneaverage_mass176.171mono_mass176.047344118smilesCOC1=CC2=C(C=CC(=O)O2)C=C1formulaC10H8O3inchiInChI=1S/C10H8O3/c1-12-8-4-2-7-3-5-10(11)13-9(7)6-8/h2-6H,1H3inchikeyLIIALPBMIOVAHH-UHFFFAOYSA-Npolar_surface_area35.53refractivity48.01polarizability17.43rotatable_bond_count1acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::NmrOneD3896Specdb::NmrOneD4171Specdb::CMs5691Specdb::CMs26939Specdb::CMs27713Specdb::CMs100463Specdb::CMs100464Specdb::CMs174261Specdb::EiMs1881Specdb::MsIr3697Specdb::MsIr3698Specdb::MsMs102108Specdb::MsMs102109Specdb::MsMs102110Specdb::MsMs167841Specdb::MsMs167842Specdb::MsMs167843Specdb::MsMs374121Specdb::MsMs374640Specdb::MsMs451268Specdb::MsMs452060Specdb::MsMs1471206Specdb::MsMs1471207Specdb::MsMs1471208Specdb::MsMs1471259Specdb::MsMs1471260Specdb::MsMs1471261Specdb::MsMs2244348Specdb::MsMs2245770Specdb::MsMs2248484Specdb::MsMs2249913Specdb::MsMs2250449Specdb::MsMs2251911Specdb::MsMs2700682Specdb::MsMs2700683Specdb::MsMs2700684HMDB297585679#<Reference:0x0000555675c0df98>BarleyType 1specificHordeum vulgare4513CarawayType 1specificCarum carvi48032FruitsUnknowngenericGerman camomileType 1specificMatricaria recutita127986Roman camomileType 1specificChamaemelum nobile99037TarragonType 1specificArtemisia dracunculus72341Wild celeryType 1specificApium graveolens4045balsambalsamicsweettonkaaldose reductase inhibitor40An EC 1.1.1.* (oxidoreductase acting on donor CH-OH group, NAD(+) or NADP(+) acceptor) inhibitor that interferes with the action of aldehyde reductase (EC 1.1.1.21).allergenic43A chemical compound which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.anti allergic103A drug used to treat allergic reactions.anti bacterial145A substance that kills or slows the growth of bacteria.anti spasmodic619Any substance introduced into a living organism with therapeutic or diagnostic purpose.anti staphylococcic627A substance that kills or slows the growth of bacteria.candidicide756cholagogue800fungicide940A substance used to destroy fungal pests.hepatoprotective981Any compound that is able to prevent damage to the liver.pesticide1210Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.photoactive1218