1.0 2010-04-08 22:12:28 UTC 2019-11-26 03:13:19 UTC FDB016487 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin Isolated from Quercus ilex (holly oak). 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin is found in coffee and coffee products and fats and oils. 2'',4''-Bis-O-(4-hydroxycinnamoyl)astragalin C39H32O15 740.6624 740.174120354 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate 85122-24-3 OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C39H32O15/c40-19-29-36(52-30(46)15-5-20-1-9-23(41)10-2-20)34(49)38(53-31(47)16-6-21-3-11-24(42)12-4-21)39(51-29)54-37-33(48)32-27(45)17-26(44)18-28(32)50-35(37)22-7-13-25(43)14-8-22/h1-18,29,34,36,38-45,49H,19H2/b15-5+,16-6+ FVUOCOCBVMNVGQ-IAGONARPSA-N belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Flavonoid-3-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals Carbonyl compounds Chromones Cinnamic acid esters Coumaric acid esters Coumaric acids and derivatives Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Primary alcohols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid derivative Carboxylic acid ester Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid ester Coumaric acid or derivatives Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Flavone Flavonoid-3-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Primary alcohol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 4.39 ALOGPS logs -4.41 ALOGPS solubility 2.89e-02 g/l ALOGPS logp 5.62 ChemAxon pka_strongest_acidic 6.43 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-5-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}oxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate ChemAxon average_mass 740.6624 ChemAxon mono_mass 740.174120354 ChemAxon smiles OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(OC(=O)\C=C\C2=CC=C(O)C=C2)C(O)C1OC(=O)\C=C\C1=CC=C(O)C=C1 ChemAxon formula C39H32O15 ChemAxon inchi InChI=1S/C39H32O15/c40-19-29-36(52-30(46)15-5-20-1-9-23(41)10-2-20)34(49)38(53-31(47)16-6-21-3-11-24(42)12-4-21)39(51-29)54-37-33(48)32-27(45)17-26(44)18-28(32)50-35(37)22-7-13-25(43)14-8-22/h1-18,29,34,36,38-45,49H,19H2/b15-5+,16-6+ ChemAxon inchikey FVUOCOCBVMNVGQ-IAGONARPSA-N ChemAxon polar_surface_area 238.97 ChemAxon refractivity 190.39 ChemAxon polarizability 73.15 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 13 ChemAxon donor_count 7 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 50715 Specdb::MsMs 50716 Specdb::MsMs 50717 Specdb::MsMs 144216 Specdb::MsMs 144217 Specdb::MsMs 144218 Specdb::MsMs 2434924 Specdb::MsMs 2434925 Specdb::MsMs 2434926 Specdb::MsMs 2526855 Specdb::MsMs 2526856 Specdb::MsMs 2526857 Specdb::CMs 67434 Specdb::CMs 770806 Specdb::CMs 770807 Specdb::CMs 770808 Specdb::CMs 770809 Specdb::CMs 770810 Specdb::CMs 770811 Specdb::CMs 770812 Specdb::CMs 770813 Specdb::CMs 770814 Specdb::CMs 770815 Specdb::CMs 770816 Specdb::CMs 770817 Specdb::CMs 770818 Specdb::CMs 770819 Specdb::CMs 770820 Specdb::CMs 770821 Specdb::CMs 770822 Specdb::CMs 770823 Specdb::CMs 770824 Specdb::CMs 770825 Specdb::CMs 770826 Specdb::CMs 770827 Specdb::CMs 770828 Specdb::CMs 770829 HMDB37435 #<Reference:0x000055ce327dd5d8> Arabica coffee Type 1 specific Coffea arabica 13443 Coffee and coffee products Unknown generic Fats and oils Unknown generic Robusta coffee Type 1 specific Coffea canephora 49390