1.02010-04-08 22:05:22 UTC2020-02-24 19:10:31 UTCFDB0024453-Hydroxy-8,9-dimethoxycoumestanIsolated from Medicago sativa (alfalfa) and Myroxylon balsamum (Tolu balsam). 3-Hydroxy-8,9-dimethoxycoumestan is found in alfalfa and pulses.3-Hydroxy-8,9-dimethoxycoumestan7-Hydroxy-11,12-dimethoxycoumestan (obsol.)Alpha-ethyl-3-nitrocinnamic AcidC17H12O6312.2736312.0633881165-hydroxy-13,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one5-hydroxy-13,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-one5252-40-4COC1=C(OC)C=C2C(OC3=C2C(=O)OC2=C3C=CC(O)=C2)=C1InChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3PKLPURDVDNBFCI-UHFFFAOYSA-N belongs to the class of organic compounds known as coumestans. These are polycyclic aromatic compounds containing a coumestan moiety, which consists of a benzoxole fused to a chromen-2-one to form 1-Benzoxolo[3,2-c]chromen-6-one. They are oxidation products of pterocarpan.CoumestansOrganic compoundsPhenylpropanoids and polyketidesIsoflavonoidsCoumestansAromatic heteropolycyclic compounds1-benzopyrans1-hydroxy-2-unsubstituted benzenoidsAlkyl aryl ethersAngular furanocoumarinsAnisolesBenzofuransFuransFuropyransHeteroaromatic compoundsHydrocarbon derivativesLactonesOrganic oxidesOxacyclic compoundsPyranones and derivatives1-benzopyran1-hydroxy-2-unsubstituted benzenoidAlkyl aryl etherAngular furanocoumarinAnisoleAromatic heteropolycyclic compoundBenzenoidBenzofuranBenzopyranCoumarinCoumestanEtherFuranFuranocoumarinFuropyranHeteroaromatic compoundHydrocarbon derivativeLactoneOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePyranPyranoneCoumestan flavonoidslogp2.50logs-3.40solubility1.25e-01 g/lmelting_pointMp 306°logp2.39pka_strongest_acidic7.12pka_strongest_basic-4.1iupac5-hydroxy-13,14-dimethoxy-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2(7),3,5,11,13,15-heptaen-9-oneaverage_mass312.2736mono_mass312.063388116smilesCOC1=C(OC)C=C2C(OC3=C2C(=O)OC2=C3C=CC(O)=C2)=C1formulaC17H12O6inchiInChI=1S/C17H12O6/c1-20-13-6-10-12(7-14(13)21-2)22-16-9-4-3-8(18)5-11(9)23-17(19)15(10)16/h3-7,18H,1-2H3inchikeyPKLPURDVDNBFCI-UHFFFAOYSA-Npolar_surface_area78.13refractivity80.56polarizability31.6rotatable_bond_count2acceptor_count4donor_count1physiological_charge0formal_charge0Specdb::CMs11349Specdb::CMs41997Specdb::CMs150551Specdb::MsMs80127Specdb::MsMs80128Specdb::MsMs80129Specdb::MsMs140907Specdb::MsMs140908Specdb::MsMs140909Specdb::MsMs3044608Specdb::MsMs3044609Specdb::MsMs3044610Specdb::MsMs3099148Specdb::MsMs3099149Specdb::MsMs3099150HMDB30561#<Reference:0x0000555675239cd8>AlfalfaType 1specificMedicago sativa3879PulsesUnknowngeneric