1.02010-04-08 22:11:47 UTC2019-11-26 03:11:29 UTCFDB015348MacelignanConstituent of Myristica fragrans (nutmeg). Macelignan is found in herbs and spices.AnwulignanCalophynMacelignanC20H24O4328.4022328.1674592564-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-methoxyphenolmacelignan107534-93-0COC1=C(O)C=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1InChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3QDDILOVMGWUNGD-UHFFFAOYSA-N belongs to the class of organic compounds known as dibenzylbutane lignans. These are lignan compounds containing a 2,3-dibenzylbutane moiety.Dibenzylbutane lignansOrganic compoundsLignans, neolignans and related compoundsDibenzylbutane lignansAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoidsAcetalsAlkyl aryl ethersAnisolesBenzodioxolesHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOxacyclic compoundsPhenoxy compoundsPhenylpropanes1-hydroxy-2-unsubstituted benzenoidAcetalAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundBenzenoidBenzodioxoleDibenzylbutane lignan skeletonEtherHydrocarbon derivativeMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPhenylpropanelogp4.86logs-5.06solubility2.85e-03 g/lmelting_pointMp 70-72°logp5.13pka_strongest_acidic10.28pka_strongest_basic-4.5iupac4-[3-(2H-1,3-benzodioxol-5-ylmethyl)-2-methylbutyl]-2-methoxyphenolaverage_mass328.4022mono_mass328.167459256smilesCOC1=C(O)C=CC(CC(C)C(C)CC2=CC3=C(OCO3)C=C2)=C1formulaC20H24O4inchiInChI=1S/C20H24O4/c1-13(8-15-4-6-17(21)19(10-15)22-3)14(2)9-16-5-7-18-20(11-16)24-12-23-18/h4-7,10-11,13-14,21H,8-9,12H2,1-3H3inchikeyQDDILOVMGWUNGD-UHFFFAOYSA-Npolar_surface_area47.92refractivity92.91polarizability36.12rotatable_bond_count6acceptor_count4donor_count1physiological_charge0formal_charge0Specdb::CMs10422Specdb::CMs44883Specdb::CMs167720Specdb::MsMs68016Specdb::MsMs68017Specdb::MsMs68018Specdb::MsMs125961Specdb::MsMs125962Specdb::MsMs125963Specdb::MsMs452046Specdb::MsMs452047Specdb::MsMs2375726Specdb::MsMs2375727Specdb::MsMs2375728Specdb::MsMs2560065Specdb::MsMs2560066Specdb::MsMs2560067HMDB36459#<Reference:0x0000555674455fb8>#<Reference:0x0000555674455c48>#<Reference:0x0000555674455a18>Herbs and SpicesUnknowngeneric