1.0 2010-04-08 22:11:07 UTC 2019-11-26 03:09:37 UTC FDB014182 Vitisifuran B Constituent of wine grape Vitis vinifera 'Kyohou'. Vitisifuran B is found in alcoholic beverages and fruits. Vitisifuran B C56H40O12 904.9096 904.251976744 5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 223558-40-5 OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C(\C=C\C1=CC3=C(OC(=C3C3=C4C(C(OC4=CC(O)=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C=C1)=CC(O)=C2 InChI=1S/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-51,54-55,57-65H/b3-1+ RKYGXSRYQYKCPA-HNQUOIGGSA-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 2-phenylbenzofurans Alkyl aryl ethers Furans Heteroaromatic compounds Hydrocarbon derivatives Lignans, neolignans and related compounds Oxacyclic compounds Resorcinols Stilbenes Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-phenylcoumaran 2-arylbenzofuran flavonoid 2-phenylbenzofuran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Coumaran Ether Furan Heteroaromatic compound Hydrocarbon derivative Monocyclic benzene moiety Neolignan skeleton Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenylbenzofuran Resorcinol Stilbene Styrene logp 7.03 ALOGPS logs -4.70 ALOGPS solubility 1.82e-02 g/l ALOGPS logp 11.29 ChemAxon pka_strongest_acidic 8.54 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 5-{4-[(E)-2-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-1-benzofuran-5-yl}ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol ChemAxon average_mass 904.9096 ChemAxon mono_mass 904.251976744 ChemAxon smiles OC1=CC=C(C=C1)C1OC2=C(C1C1=CC(O)=CC(O)=C1)C(\C=C\C1=CC3=C(OC(=C3C3=C4C(C(OC4=CC(O)=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)C=C1)=CC(O)=C2 ChemAxon formula C56H40O12 ChemAxon inchi InChI=1S/C56H40O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27,50-51,54-55,57-65H/b3-1+ ChemAxon inchikey RKYGXSRYQYKCPA-HNQUOIGGSA-N ChemAxon polar_surface_area 213.67 ChemAxon refractivity 255.58 ChemAxon polarizability 95.11 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 11 ChemAxon donor_count 9 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 105177 Specdb::MsMs 105178 Specdb::MsMs 105179 Specdb::MsMs 171627 Specdb::MsMs 171628 Specdb::MsMs 171629 Specdb::MsMs 2316119 Specdb::MsMs 2316120 Specdb::MsMs 2316121 Specdb::MsMs 2622872 Specdb::MsMs 2622873 Specdb::MsMs 2622874 HMDB35496 #<Reference:0x000055ce32cdd9c0> Alcoholic beverages Unknown generic Fruits Unknown generic