1.0 2010-04-08 22:15:46 UTC 2025-11-19 02:38:27 UTC FDB021539 trans-Miyabenol C Cis-miyabenol c is a member of the class of compounds known as 2-arylbenzofuran flavonoids. 2-arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety. Cis-miyabenol c is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Cis-miyabenol c can be found in fennel and herbs and spices, which makes cis-miyabenol c a potential biomarker for the consumption of these food products. trans-Miyabenol C42H32O9 680.6981 680.204632622 5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 109605-83-6 OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+ RKFYYCKIHVEWHX-DAFODLJHSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 2-arylbenzofuran flavonoids Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 1-phenylcoumarans Alkyl aryl ethers Hydrocarbon derivatives Oxacyclic compounds Resorcinols Stilbenes Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-phenylcoumaran 2-arylbenzofuran flavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Coumaran Ether Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Resorcinol Stilbene Styrene logp 5.95 ALOGPS logs -5.79 ALOGPS solubility 1.10e-03 g/l ALOGPS logp 8.52 ChemAxon pka_strongest_acidic 8.63 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 5-{6-hydroxy-4-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol ChemAxon average_mass 680.6981 ChemAxon mono_mass 680.204632622 ChemAxon smiles OC1=CC=C(\C=C\C2=CC(O)=CC3=C2C(C(O3)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1 ChemAxon formula C42H32O9 ChemAxon inchi InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+ ChemAxon inchikey RKFYYCKIHVEWHX-DAFODLJHSA-N ChemAxon polar_surface_area 160.07 ChemAxon refractivity 192.62 ChemAxon polarizability 70.74 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 723748 Specdb::CMs 723749 Specdb::CMs 723750 Specdb::CMs 723751 Specdb::CMs 723752 Specdb::CMs 723753 Specdb::CMs 723754 Specdb::CMs 723755 Specdb::CMs 723756 Specdb::CMs 723757 Specdb::CMs 723758 Specdb::CMs 723759 Specdb::CMs 723760 Specdb::CMs 723761 Specdb::CMs 723762 Specdb::CMs 723763 Specdb::CMs 723764 Specdb::CMs 723765 Specdb::CMs 723766 Specdb::CMs 723767 Specdb::CMs 723768 Specdb::CMs 723769 Specdb::CMs 723770 Specdb::CMs 723771 Specdb::CMs 723772 Specdb::MsMs 50322 Specdb::MsMs 50323 Specdb::MsMs 50324 Specdb::MsMs 163113 Specdb::MsMs 163114 Specdb::MsMs 163115 Specdb::MsMs 2688053 Specdb::MsMs 2688054 Specdb::MsMs 2688055 Specdb::MsMs 2994410 Specdb::MsMs 2994411 Specdb::MsMs 2994412 HMDB0041555 602936 Fennel Type 1 specific Foeniculum vulgare 48038