1.0 2020-04-02 17:35:35 UTC 2020-04-02 17:35:36 UTC FDB097230 Amuerensin G C49H99N2O6P 843.313 842.724075914 (1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol (1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1 JWKOQODXKXAOQW-KBYGLLGRSA-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 5.17 ALOGPS logs -5.59 ALOGPS solubility 1.76e-03 g/l ALOGPS logp 7.87 ChemAxon pka_strongest_acidic 8.78 ChemAxon pka_strongest_basic -5.5 ChemAxon iupac (1S,2R,3R,9S,10S,17S)-3-(3,5-dihydroxyphenyl)-2,9,17-tris(4-hydroxyphenyl)-8-oxapentacyclo[8.7.2.0^{4,18}.0^{7,19}.0^{11,16}]nonadeca-4,6,11(16),12,14,18-hexaene-5,13,15-triol ChemAxon average_mass 843.313 ChemAxon mono_mass 842.724075914 ChemAxon smiles CCCCCCCCCCCCCCCCCC(O)[C@H](COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC ChemAxon formula C49H99N2O6P ChemAxon inchi InChI=1S/C49H99N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-49(53)50-47(46-57-58(54,55)56-45-44-51(3,4)5)48(52)42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-2/h20,22,47-48,52H,6-19,21,23-46H2,1-5H3,(H-,50,53,54,55)/b22-20-/t47-,48?/m0/s1 ChemAxon inchikey JWKOQODXKXAOQW-KBYGLLGRSA-N ChemAxon polar_surface_area 171.07 ChemAxon refractivity 190.53 ChemAxon polarizability 71.84 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1266784 Specdb::MsMs 1266785 Specdb::MsMs 1266786 Specdb::MsMs 1381837 Specdb::MsMs 1381838 Specdb::MsMs 1381839 Grape wine Type 2 specific Milk (Cow) Type 2 specific 0.680125 2.0 0.057 uM