1.02010-04-08 22:06:34 UTC2020-02-24 19:11:08 UTCFDB005199IsoscopoletinIsoscopoletin, also known as 6-hydroxy-7-methoxycoumarin or 7-methoxyesculetin, is a member of the class of compounds known as hydroxycoumarins. Hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton. Isoscopoletin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isoscopoletin can be found in coriander and eggplant, which makes isoscopoletin a potential biomarker for the consumption of these food products. 2H-1-Benzopyran-2-one, 6-hydroxy-7-methoxy-6-Hydroxy-7-methoxy-2-benzopyrone6-Hydroxy-7-methoxycoumarin7-Methoxyesculetin7-Methyl esculetinEsculetin 7-methyl etherIsoscopoletinC10H8O4192.1681192.0422587446-hydroxy-7-methoxy-2H-chromen-2-one6-hydroxy-7-methoxychromen-2-one776-86-3COC1=C(O)C=C2C=CC(=O)OC2=C1InChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3SYTYLPHCLSSCOJ-UHFFFAOYSA-N belongs to the class of organic compounds known as hydroxycoumarins. These are coumarins that contain one or more hydroxyl groups attached to the coumarin skeleton.HydroxycoumarinsOrganic compoundsPhenylpropanoids and polyketidesCoumarins and derivativesHydroxycoumarinsAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAnisolesHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivatives1-benzopyran1-hydroxy-2-unsubstituted benzenoidAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzopyranEtherHeteroaromatic compoundHydrocarbon derivativeHydroxycoumarinLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePyranPyranonehydroxycoumarinlogp1.65logs-1.91solubility2.35e+00 g/llogp1.32pka_strongest_acidic9.84pka_strongest_basic-4.9iupac6-hydroxy-7-methoxy-2H-chromen-2-oneaverage_mass192.1681mono_mass192.042258744smilesCOC1=C(O)C=C2C=CC(=O)OC2=C1formulaC10H8O4inchiInChI=1S/C10H8O4/c1-13-9-5-8-6(4-7(9)11)2-3-10(12)14-8/h2-5,11H,1H3inchikeySYTYLPHCLSSCOJ-UHFFFAOYSA-Npolar_surface_area55.76refractivity49.99polarizability18.31rotatable_bond_count1acceptor_count3donor_count1physiological_charge0formal_charge0Specdb::MsIr11152Specdb::MsIr11153Specdb::MsIr11154Specdb::CMs54432Specdb::CMs61267Specdb::CMs164625Specdb::MsMs89139Specdb::MsMs89140Specdb::MsMs89141Specdb::MsMs152001Specdb::MsMs152002Specdb::MsMs152003Specdb::MsMs3042433Specdb::MsMs3042434Specdb::MsMs3042435Specdb::MsMs3097306Specdb::MsMs3097307Specdb::MsMs3097308CorianderType 1specificCoriandrum sativum4047EggplantType 1specificSolanum melongena4111aldose 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).