1.0 2020-04-02 17:35:30 UTC 2020-04-02 17:35:31 UTC FDB097229 Ampelopsin C C42H81NO3 648.114 647.621645472 (1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol (1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol CCCCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,28,30,40-41,44-45H,3-16,18,20-27,29,31-39H2,1-2H3,(H,43,46)/b19-17-,30-28-/t40-,41?/m0/s1 ABZIJOKCYYZWFJ-QWKKJKGWSA-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 Alkyl aryl ethers Benzene and substituted derivatives Benzofurans Coumarans Dibenzocycloheptenes Hydrocarbon derivatives Indanes Lignans, neolignans and related compounds Linear diarylheptanoids Oxacyclic compounds Polyols Resorcinols Stilbenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2-arylbenzofuran flavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Coumaran Dibenzocycloheptene Ether Hydrocarbon derivative Indane Linear 1,7-diphenylheptane skeleton Monocyclic benzene moiety Neolignan skeleton Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Polyol Resorcinol Stilbene logp 5.16 ALOGPS logs -5.61 ALOGPS solubility 1.67e-03 g/l ALOGPS logp 7.87 ChemAxon pka_strongest_acidic 8.8 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (1R,2S,3S,9R,10R,17R)-2-(3,5-dihydroxyphenyl)-3,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4(18),5,7(19),11(16),12,14-hexaene-5,13,15-triol ChemAxon average_mass 648.114 ChemAxon mono_mass 647.621645472 ChemAxon smiles CCCCCCCCCCCCCCCCCC(O)[C@H](CO)NC(=O)CCCC\C=C/CCCCC\C=C/CCCCCCCC ChemAxon formula C42H81NO3 ChemAxon inchi InChI=1S/C42H81NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h17,19,28,30,40-41,44-45H,3-16,18,20-27,29,31-39H2,1-2H3,(H,43,46)/b19-17-,30-28-/t40-,41?/m0/s1 ChemAxon inchikey ABZIJOKCYYZWFJ-QWKKJKGWSA-N ChemAxon polar_surface_area 171.07 ChemAxon refractivity 190.53 ChemAxon polarizability 71.06 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1327648 Specdb::MsMs 1327649 Specdb::MsMs 1327650 Specdb::MsMs 1441984 Specdb::MsMs 1441985 Specdb::MsMs 1441986 Grape wine Type 2 specific Milk (Cow) Type 2 specific 0.787625 2.0 0.052 uM