1.0 2020-03-10 17:03:54 UTC 2020-04-22 18:57:01 UTC BMDB0096264 BMDB96264 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol C56H42O12 906.94 906.267626792 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-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-[(Z)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-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=C(O)C=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/C56H42O12/c57-35-12-7-29(8-13-35)54-50(31-2-1-3-37(59)19-31)49-32(20-40(62)26-47(49)67-54)6-4-28-5-17-46-42(18-28)52(56(66-46)33-11-16-44(64)45(65)23-33)43-25-41(63)27-48-53(43)51(34-21-38(60)24-39(61)22-34)55(68-48)30-9-14-36(58)15-10-30/h1-27,50-52,54-65H/b6-4- OTLLKBKFTYESBU-XQRVVYSFSA-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 6.92 ALOGPS logs -6.09 ALOGPS logp 11.08 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-[(Z)-2-[6-hydroxy-3-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol ChemAxon average_mass 906.94 ChemAxon mono_mass 906.267626792 ChemAxon smiles [H]\C(=C(/[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=C(O)C=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 C56H42O12 ChemAxon inchi InChI=1S/C56H42O12/c57-35-12-7-29(8-13-35)54-50(31-2-1-3-37(59)19-31)49-32(20-40(62)26-47(49)67-54)6-4-28-5-17-46-42(18-28)52(56(66-46)33-11-16-44(64)45(65)23-33)43-25-41(63)27-48-53(43)51(34-21-38(60)24-39(61)22-34)55(68-48)30-9-14-36(58)15-10-30/h1-27,50-52,54-65H/b6-4- ChemAxon inchikey OTLLKBKFTYESBU-XQRVVYSFSA-N ChemAxon polar_surface_area 209.76 ChemAxon refractivity 255.21 ChemAxon polarizability 93.22 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 12 ChemAxon donor_count 9 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 1252036 Specdb::MsMs 1252037 Specdb::MsMs 1252038 Specdb::MsMs 1367296 Specdb::MsMs 1367297 Specdb::MsMs 1367298 Specdb::MsMs 2669749 Specdb::MsMs 2669750 Specdb::MsMs 2669751 Specdb::MsMs 3009526 Specdb::MsMs 3009527 Specdb::MsMs 3009528 FDB091468 131838193