1.0 2019-08-26 17:00:50 UTC 2019-11-26 03:24:12 UTC FDB093506 kaempferide 3-glucoside-7-rhamnoside C33H40O13 644.67 644.246891348 5-hydroxy-2-(4-methoxyphenyl)-3-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one 5-hydroxy-2-(4-methoxyphenyl)-3-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one COC1=CC(=CC(OC)=C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1 InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3 CQPUHIMEOUJAQQ-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Flavonoid-7-O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-O-methylated flavonoids 5-hydroxyflavonoids Acetals Alkyl aryl ethers Anisoles Chromones Flavones Flavonoid-3-O-glycosides Heteroaromatic compounds Hydrocarbon derivatives Methoxybenzenes Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4p-methoxyflavonoid-skeleton 5-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Flavone Flavonoid-3-o-glycoside Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Methoxybenzene Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid logp 0.03 ALOGPS logs -2.49 ALOGPS solubility 1.96e+00 g/l ALOGPS logp -0.92 ChemAxon pka_strongest_acidic 7.1 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-hydroxy-2-(4-methoxyphenyl)-3-{[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-7-{[(4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 644.67 ChemAxon mono_mass 644.246891348 ChemAxon smiles COC1=CC(=CC(OC)=C1O)C(O)C(CO)OC1=C(OC)C=C(C=C1OC)C1OCC2C1COC2C1=CC(OC)=C(O)C(OC)=C1 ChemAxon formula C33H40O13 ChemAxon inchi InChI=1S/C33H40O13/c1-38-21-7-16(8-22(39-2)29(21)36)28(35)27(13-34)46-33-25(42-5)11-18(12-26(33)43-6)32-20-15-44-31(19(20)14-45-32)17-9-23(40-3)30(37)24(10-17)41-4/h7-12,19-20,27-28,31-32,34-37H,13-15H2,1-6H3 ChemAxon inchikey CQPUHIMEOUJAQQ-UHFFFAOYSA-N ChemAxon polar_surface_area 234.29 ChemAxon refractivity 142.38 ChemAxon polarizability 59.64 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 15 ChemAxon donor_count 8 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609160 Specdb::MsMs 3609161 Specdb::MsMs 3609162 Specdb::MsMs 3609163 Specdb::MsMs 3609164 Specdb::MsMs 3609165 Amaranth Type 1 specific Amaranthus 3564 Annual wild rice Type 1 specific Zizania aquatica 75727 Barley Type 1 specific Hordeum vulgare 4513 Breakfast cereal Type 2 specific Bulgur Type 2 specific Cereals and cereal products Unknown generic Common buckwheat Type 1 specific Fagopyrum esculentum 3617 Common wheat Type 1 specific Triticum aestivum 4565 Corn Type 1 specific Zea mays 4577 Flour Type 2 specific Hard wheat Type 1 specific Triticum durum 4567 Millet Type 1 specific Panicum miliaceum 4540 Oat Type 1 specific Avena sativa 4498 Oriental wheat Type 1 specific Triticum turanicum 376534 Quinoa Type 1 specific Chenopodium quinoa 63459 Red rice Type 1 specific Oryza rufipogon 4529 Rice Type 1 specific Oryza sativa 4530 Rye Type 1 specific Secale cereale 4550 Sorghum Type 1 specific Sorghum bicolor 4558 Soy bean Type 1 specific Glycine max 3847 Spelt Type 1 specific Triticum spelta 58933 Tartary buckwheat Type 1 specific Fagopyrum tataricum 62330 Teff Type 1 specific Eragrostis tef 110835 Triticale Type 1 specific X Triticosecale rimpaui Wheat Type 1 specific Triticum 4564 Wild rice Type 1 specific Zizania 15949