1.0 2010-04-08 22:10:39 UTC 2019-11-26 03:08:19 UTC FDB013340 Vitisifuran A Constituent of wine grape Vitis vinifera 'Kyohou'. Vitisifuran A is found in alcoholic beverages and fruits. Vitisifuran A C56H40O12 904.9096 904.251976744 9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol 9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C(C(C3C2=C(O)C=CC(\C=C\C3=CC(O)=CC4=C3C(=C(O4)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 InChI=1S/C56H40O12/c57-32-10-4-28(5-11-32)49-50(41-22-38(63)26-47-52(41)54(42-21-37(62)24-45(66)51(42)49)56(68-47)30-8-14-34(59)15-9-30)40-19-27(2-18-43(40)64)1-3-31-20-36(61)25-46-48(31)53(39-17-16-35(60)23-44(39)65)55(67-46)29-6-12-33(58)13-7-29/h1-26,49-50,54,56-66H/b3-1+ NOZYZQHNBQSLNF-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 2-phenylbenzofurans Alkyl aryl ethers Coumarans Dibenzocycloheptenes Furans Heteroaromatic compounds Hydrocarbon derivatives Linear diarylheptanoids Oxacyclic compounds Polyols Resorcinols Stilbenes Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-arylbenzofuran flavonoid 2-phenylbenzofuran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Coumaran Dibenzocycloheptene Ether Furan Heteroaromatic compound Hydrocarbon derivative Linear 1,7-diphenylheptane skeleton Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenylbenzofuran Polyol Resorcinol Stilbene Styrene logp 6.61 ALOGPS logs -4.63 ALOGPS solubility 2.12e-02 g/l ALOGPS logp 11.22 ChemAxon pka_strongest_acidic 8.19 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac 9-{5-[(E)-2-[3-(2,4-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl]-2-hydroxyphenyl}-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol ChemAxon average_mass 904.9096 ChemAxon mono_mass 904.251976744 ChemAxon smiles OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=C(C(C3C2=C(O)C=CC(\C=C\C3=CC(O)=CC4=C3C(=C(O4)C3=CC=C(O)C=C3)C3=C(O)C=C(O)C=C3)=C2)C2=CC=C(O)C=C2)C(O)=CC(O)=C1 ChemAxon formula C56H40O12 ChemAxon inchi InChI=1S/C56H40O12/c57-32-10-4-28(5-11-32)49-50(41-22-38(63)26-47-52(41)54(42-21-37(62)24-45(66)51(42)49)56(68-47)30-8-14-34(59)15-9-30)40-19-27(2-18-43(40)64)1-3-31-20-36(61)25-46-48(31)53(39-17-16-35(60)23-44(39)65)55(67-46)29-6-12-33(58)13-7-29/h1-26,49-50,54,56-66H/b3-1+ ChemAxon inchikey NOZYZQHNBQSLNF-HNQUOIGGSA-N ChemAxon polar_surface_area 224.67 ChemAxon refractivity 256.5 ChemAxon polarizability 94.18 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 10 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 58197 Specdb::MsMs 58198 Specdb::MsMs 58199 Specdb::MsMs 114075 Specdb::MsMs 114076 Specdb::MsMs 114077 Specdb::MsMs 2362637 Specdb::MsMs 2362638 Specdb::MsMs 2362639 Specdb::MsMs 2600462 Specdb::MsMs 2600463 Specdb::MsMs 2600464 HMDB34785 #<Reference:0x000055ce2e8be730> Alcoholic beverages Unknown generic Fruits Unknown generic