1.0 2020-04-02 17:51:37 UTC 2020-04-02 17:51:38 UTC FDB097352 Rheumlhasol B C59H102O6 907.459 906.767641004 5-{6-[(E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol 5-{6-[(E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,29-30,34,37,56H,4-6,8-9,11-15,17-18,20,22-23,26,28,31-33,35-36,38-55H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,30-29-,37-34-/t56-/m0/s1 BLQLNWGWKYGWQK-WGDLBXKPSA-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 1-phenylcoumarans Alkyl aryl ethers Benzofurans Hydrocarbon derivatives Lignans, neolignans and related compounds Oxacyclic compounds Resorcinols Stilbenes Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-phenylcoumaran 2-arylbenzofuran flavonoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzofuran Coumaran Ether Hydrocarbon derivative Monocyclic benzene moiety Neolignan skeleton Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Resorcinol Stilbene Styrene logp 6.05 ALOGPS logs -5.85 ALOGPS solubility 9.53e-04 g/l ALOGPS logp 8.52 ChemAxon pka_strongest_acidic 8.55 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 5-{6-[(E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol ChemAxon average_mass 907.459 ChemAxon mono_mass 906.767641004 ChemAxon smiles [H][C@](COC(=O)CCCCCCC\C=C/CCCCCC)(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCCCCCCCCCC ChemAxon formula C59H102O6 ChemAxon inchi InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,27,29-30,34,37,56H,4-6,8-9,11-15,17-18,20,22-23,26,28,31-33,35-36,38-55H2,1-3H3/b10-7-,19-16-,24-21-,27-25-,30-29-,37-34-/t56-/m0/s1 ChemAxon inchikey BLQLNWGWKYGWQK-WGDLBXKPSA-N ChemAxon polar_surface_area 160.07 ChemAxon refractivity 192.62 ChemAxon polarizability 72.28 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 9 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1244620 Specdb::MsMs 1244621 Specdb::MsMs 1244622 Specdb::MsMs 1359985 Specdb::MsMs 1359986 Specdb::MsMs 1359987 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Milk (Cow) Type 2 specific 13.83625 85.0 0.25 uM Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823