1.0 2020-04-02 17:46:16 UTC 2020-04-02 17:46:18 UTC FDB097296 Hopeaphenol C56H42O12 906.94 906.267626792 (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1 YQQUILZPDYJDQJ-ZFGQVWOOSA-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 4-prenylated 2-arybenzofurans Alkyl aryl ethers Benzene and substituted derivatives Coumarans Dibenzocycloheptenes Hydrocarbon derivatives Linear diarylheptanoids Oxacyclic compounds Polyols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-arylbenzofuran flavonoid 4-prenylated 2-arybenzofuran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Coumaran Dibenzocycloheptene Ether Hydrocarbon derivative Linear 1,7-diphenylheptane skeleton Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol logp 6.06 ALOGPS logs -5.86 ALOGPS solubility 1.25e-03 g/l ALOGPS logp 10.43 ChemAxon pka_strongest_acidic 8.69 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (8S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(8S,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0^{2,7}.0^{14,17}]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol ChemAxon average_mass 906.94 ChemAxon mono_mass 906.267626792 ChemAxon smiles OC1=CC=C(C=C1)[C@H]1OC2=CC(O)=CC3=C2C1C1=C([C@@H](C3C2[C@@H](C3=CC=C(O)C=C3)C3=C(C=C(O)C=C3O)C3[C@H](OC4=CC(O)=CC2=C34)C2=CC=C(O)C=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 ChemAxon formula C56H42O12 ChemAxon inchi InChI=1S/C56H42O12/c57-29-9-1-25(2-10-29)45-47-37(17-33(61)21-41(47)65)53-49-39(19-35(63)23-43(49)67-55(53)27-5-13-31(59)14-6-27)51(45)52-40-20-36(64)24-44-50(40)54(56(68-44)28-7-15-32(60)16-8-28)38-18-34(62)22-42(66)48(38)46(52)26-3-11-30(58)12-4-26/h1-24,45-46,51-66H/t45-,46-,51?,52?,53?,54?,55+,56+/m0/s1 ChemAxon inchikey YQQUILZPDYJDQJ-ZFGQVWOOSA-N ChemAxon polar_surface_area 220.76 ChemAxon refractivity 253.11 ChemAxon polarizability 93.03 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1304089 Specdb::MsMs 1304090 Specdb::MsMs 1304091 Specdb::MsMs 1418644 Specdb::MsMs 1418645 Specdb::MsMs 1418646 Specdb::MsMs 3609961 Specdb::MsMs 3609962 Specdb::MsMs 3609963 Specdb::MsMs 3609964 Specdb::MsMs 3609965 Specdb::MsMs 3609966 Milk (Cow) Type 2 specific 0.7675 1.0 0.61 uM Red wine Type 2 Rosé wine Type 2 White wine Type 2