1.0 2019-08-26 17:00:44 UTC 2019-11-26 03:24:12 UTC FDB093504 hemsleyanoside C31H36O11 584.618 584.225761979 (2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol (2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1OCC2C1COC2C1=CC(OC)=C(O)C=C1 InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 DVTIDVKFFJRCAB-UHFFFAOYSA-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 C-glycosyl compounds Dialkyl ethers Hemiacetals Hydrocarbon derivatives Lignan glycosides Monosaccharides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Resorcinols Secondary alcohols Stilbene glycosides Styrenes 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 1-phenylcoumaran 2-arylbenzofuran flavonoid Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid C-glycosyl compound Coumaran Dialkyl ether Ether Glycosyl compound Hemiacetal Hydrocarbon derivative Lignan glycoside Monocyclic benzene moiety Monosaccharide Neolignan skeleton Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Resorcinol Secondary alcohol Stilbene Stilbene glycoside Styrene logp 1.30 ALOGPS logs -3.28 ALOGPS solubility 4.07e-01 g/l ALOGPS logp 0.71 ChemAxon pka_strongest_acidic 8.39 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (2S,3R,4R,5S,6R)-2-{2,6-dihydroxy-4-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]-2,3-dihydro-1-benzofuran-3-yl]phenyl}-6-(hydroxymethyl)oxane-3,4,5-triol ChemAxon average_mass 584.618 ChemAxon mono_mass 584.225761979 ChemAxon smiles COC1=CC(=CC(OC)=C1OC(CO)C(O)C1=CC(OC)=C(O)C=C1)C1OCC2C1COC2C1=CC(OC)=C(O)C=C1 ChemAxon formula C31H36O11 ChemAxon inchi InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 ChemAxon inchikey DVTIDVKFFJRCAB-UHFFFAOYSA-N ChemAxon polar_surface_area 290.68 ChemAxon refractivity 196.23 ChemAxon polarizability 77.87 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 16 ChemAxon donor_count 13 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 3609148 Specdb::MsMs 3609149 Specdb::MsMs 3609150 Specdb::MsMs 3609151 Specdb::MsMs 3609152 Specdb::MsMs 3609153 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