1.0 2019-08-26 17:00:33 UTC 2019-11-26 03:24:12 UTC FDB093500 auriculatin 4′-O-glucoside C34H42O21 786.689 786.221858372 5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one 5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)pyrano[3,2-g]chromen-4-one COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 InChI=1S/C34H42O21/c1-10-20(38)24(42)27(45)32(50-10)49-9-18-22(40)26(44)29(47)34(54-18)55-31-23(41)19-14(37)6-12(51-33-28(46)25(43)21(39)17(8-35)53-33)7-16(19)52-30(31)11-3-4-13(36)15(5-11)48-2/h3-7,10,17-18,20-22,24-29,32-40,42-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1 VLDJCNQOIAEWHD-OBQKRMBVSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 2,2-dimethyl-1-benzopyrans 6-prenylated isoflavanones Acetals Alkyl aryl ethers Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranochromenes Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2,2-dimethyl-1-benzopyran 6-prenylated isoflavanone Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-4p-o-glycoside Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranochromene Pyranone Secondary alcohol Vinylogous acid logp 2.77 ALOGPS logs -3.80 ALOGPS solubility 9.20e-02 g/l ALOGPS logp 3.44 ChemAxon pka_strongest_acidic 7.19 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-hydroxy-3-(2-hydroxy-4-{[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-8,8-dimethyl-10-(3-methylbut-2-en-1-yl)-4H,8H-pyrano[3,2-g]chromen-4-one ChemAxon average_mass 786.689 ChemAxon mono_mass 786.221858372 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C=C2O1 ChemAxon formula C34H42O21 ChemAxon inchi InChI=1S/C34H42O21/c1-10-20(38)24(42)27(45)32(50-10)49-9-18-22(40)26(44)29(47)34(54-18)55-31-23(41)19-14(37)6-12(51-33-28(46)25(43)21(39)17(8-35)53-33)7-16(19)52-30(31)11-3-4-13(36)15(5-11)48-2/h3-7,10,17-18,20-22,24-29,32-40,42-47H,8-9H2,1-2H3/t10-,17+,18+,20-,21+,22+,24+,25-,26-,27+,28+,29+,32+,33+,34-/m0/s1 ChemAxon inchikey VLDJCNQOIAEWHD-OBQKRMBVSA-N ChemAxon polar_surface_area 175.37 ChemAxon refractivity 152.46 ChemAxon polarizability 61.36 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609130 Specdb::MsMs 3609131 Specdb::MsMs 3609132 Specdb::MsMs 3609133 Specdb::MsMs 3609134 Specdb::MsMs 3609135 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