1.0 2020-03-10 17:03:56 UTC 2020-04-22 18:57:02 UTC BMDB0096266 BMDB96266 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol C56H42O11 890.941 890.272712172 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol [H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1 InChI=1S/C56H42O11/c57-36-15-12-31(13-16-36)55-51(35-22-38(59)25-39(60)23-35)53-43(26-41(62)28-48(53)67-55)52-42-19-29(10-18-46(42)65-56(52)34-14-17-44(63)45(64)24-34)9-11-33-21-40(61)27-47-49(33)50(32-7-4-8-37(58)20-32)54(66-47)30-5-2-1-3-6-30/h1-28,50-52,54-64H/b11-9- IDHBEKAJEYQYPX-LUAWRHEFSA-N belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Organic compounds Phenylpropanoids and polyketides 2-arylbenzofuran flavonoids 2-arylbenzofuran flavonoids 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 1-phenylcoumarans Alkyl aryl ethers Benzofurans Catechols 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 Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Catechol Coumaran Ether Hydrocarbon derivative Monocyclic benzene moiety Neolignan skeleton Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Resorcinol Stilbene Styrene Aromatic heteropolycyclic compounds logp 7.26 ALOGPS logs -6.13 ALOGPS logp 11.38 ChemAxon pka_strongest_acidic 8.62 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol ChemAxon average_mass 890.941 ChemAxon mono_mass 890.272712172 ChemAxon smiles [H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1 ChemAxon formula C56H42O11 ChemAxon inchi InChI=1S/C56H42O11/c57-36-15-12-31(13-16-36)55-51(35-22-38(59)25-39(60)23-35)53-43(26-41(62)28-48(53)67-55)52-42-19-29(10-18-46(42)65-56(52)34-14-17-44(63)45(64)24-34)9-11-33-21-40(61)27-47-49(33)50(32-7-4-8-37(58)20-32)54(66-47)30-5-2-1-3-6-30/h1-28,50-52,54-64H/b11-9- ChemAxon inchikey IDHBEKAJEYQYPX-LUAWRHEFSA-N ChemAxon polar_surface_area 189.53 ChemAxon refractivity 253.23 ChemAxon polarizability 92.36 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 11 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 11 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1299049 Specdb::MsMs 1299050 Specdb::MsMs 1299051 Specdb::MsMs 1413655 Specdb::MsMs 1413656 Specdb::MsMs 1413657 Specdb::MsMs 2444695 Specdb::MsMs 2444696 Specdb::MsMs 2444697 Specdb::MsMs 2521337 Specdb::MsMs 2521338 Specdb::MsMs 2521339 FDB091477