1.02010-04-08 22:05:09 UTC2019-11-26 02:56:43 UTCFDB001905Neosilyhermin AConstituent of Silybum marianum (milk thistle). Neosilyhermin A is found in coffee and coffee products and green vegetables.C25H22O9466.4368466.1263823025,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-one5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-2,3-dihydro-1-benzopyran-4-one96291-04-2COC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1COInChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3ODFCTVKAFKIYJI-UHFFFAOYSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.2-arylbenzofuran flavonoidsOrganic compoundsPhenylpropanoids and polyketides2-arylbenzofuran flavonoidsAromatic heteropolycyclic compounds1-hydroxy-2-unsubstituted benzenoids1-hydroxy-4-unsubstituted benzenoids4'-hydroxyflavonoids5-hydroxyflavonoids7-hydroxyflavonoidsAlkyl aryl ethersAnisolesAryl alkyl ketonesChromonesCoumaransFlavanonesFlavonolignansFuranoflavonoids and dihydrofuranoflavonoidsHydrocarbon derivativesMethoxybenzenesMethoxyphenolsOrganic oxidesOxacyclic compoundsPhenoxy compoundsPrimary alcoholsVinylogous acids1-benzopyran1-hydroxy-2-unsubstituted benzenoid1-hydroxy-4-unsubstituted benzenoid2-arylbenzofuran flavonoid4'-hydroxyflavonoid5-hydroxyflavonoid7-hydroxyflavonoidAlcoholAlkyl aryl etherAnisoleAromatic heteropolycyclic compoundAryl alkyl ketoneAryl ketoneBenzenoidBenzopyranChromaneChromoneCoumaranEtherFlavanFlavanoneFlavonolignanFuranoflavonoid or dihydroflavonoidHydrocarbon derivativeHydroxyflavonoidKetoneMethoxybenzeneMethoxyphenolMonocyclic benzene moietyOrganic oxideOrganic oxygen compoundOrganoheterocyclic compoundOrganooxygen compoundOxacyclePhenolPhenol etherPhenoxy compoundPrimary alcoholVinylogous acidlogp2.95logs-4.33solubility2.19e-02 g/llogp3.01pka_strongest_acidic7.91pka_strongest_basic-2.7iupac5,7-dihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-4-yl]-3,4-dihydro-2H-1-benzopyran-4-oneaverage_mass466.4368mono_mass466.126382302smilesCOC1=C(O)C=CC(=C1)C1OC2=C(O)C=CC(C3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2C1COformulaC25H22O9inchiInChI=1S/C25H22O9/c1-32-20-6-11(2-4-15(20)28)24-14(10-26)22-13(3-5-16(29)25(22)34-24)19-9-18(31)23-17(30)7-12(27)8-21(23)33-19/h2-8,14,19,24,26-30H,9-10H2,1H3inchikeyODFCTVKAFKIYJI-UHFFFAOYSA-Npolar_surface_area145.91refractivity120.09polarizability46.09rotatable_bond_count4acceptor_count9donor_count5physiological_charge0formal_charge0Specdb::CMs25012Specdb::CMs41753Specdb::CMs135418Specdb::CMs143152Specdb::MsMs85926Specdb::MsMs85927Specdb::MsMs85928Specdb::MsMs148113Specdb::MsMs148114Specdb::MsMs148115Specdb::MsMs2271288Specdb::MsMs2271289Specdb::MsMs2271290Specdb::MsMs3066947Specdb::MsMs3066948Specdb::MsMs3066949Arabica coffeeType 1specificCoffea arabica13443Coffee and coffee productsUnknowngenericGreen vegetablesUnknowngenericRobusta coffeeType 1specificCoffea canephora49390