1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:27 UTC FDB011003 Isohopeaphenol Isolated from Vitis vinifera (wine grape). Isohopeaphenol is found in alcoholic beverages and fruits. Isohopeaphenol C56H42O12 906.9255 906.267626808 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=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 YQQUILZPDYJDQJ-UHFFFAOYSA-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 8,16-bis(4-hydroxyphenyl)-9-[4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol ChemAxon average_mass 906.9255 ChemAxon mono_mass 906.267626808 ChemAxon smiles OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1C(C2=CC=C(O)C=C2)C2=C(C=C(O)C=C2O)C2C(OC3=CC(O)=CC1=C23)C1=CC=C(O)C=C1)C1=CC=C(O)C=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 ChemAxon inchikey YQQUILZPDYJDQJ-UHFFFAOYSA-N ChemAxon polar_surface_area 220.76 ChemAxon refractivity 253.11 ChemAxon polarizability 92.69 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 12 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 6818 Specdb::MsMs 6819 Specdb::MsMs 6820 Specdb::MsMs 7019 Specdb::MsMs 7020 Specdb::MsMs 7021 Specdb::MsMs 10877 Specdb::MsMs 10878 Specdb::MsMs 10879 Specdb::MsMs 11039 Specdb::MsMs 11040 Specdb::MsMs 11041 Specdb::MsMs 11636 Specdb::MsMs 11637 Specdb::MsMs 11638 Specdb::MsMs 13490 Specdb::MsMs 13491 Specdb::MsMs 13492 Specdb::MsMs 13691 Specdb::MsMs 13692 Specdb::MsMs 13693 Specdb::MsMs 17549 Specdb::MsMs 17550 Specdb::MsMs 17551 Specdb::MsMs 17711 HMDB33013 #<Reference:0x000055ce322e61b0> Alcoholic beverages Unknown generic Fruits Unknown generic Grape wine Type 2 specific