1.0 2010-04-08 22:13:35 UTC 2025-11-19 02:10:25 UTC FDB018240 Scoparin 2''-xyloside Isolated from Setaria italica (foxtail millet). Scoparin 2''-xyloside is found in cereals and cereal products. Scoparin 2''-O-xyloside Scoparin 2''-xyloside C27H30O15 594.5181 594.15847029 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one 124934-30-1 COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3 ZMXRYFUILUMXHH-UHFFFAOYSA-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 3'-hydroxy,4'-methoxyisoflavonoids 4'-O-methylisoflavones Acetals Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxy,4'-methoxyisoflavonoid 4p-o-methylisoflavone Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Methoxybenzene Methoxyphenol 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 Pyranone Secondary alcohol logp -0.34 ALOGPS logs -2.22 ALOGPS solubility 3.60e+00 g/l ALOGPS logp -1.3 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 594.5181 ChemAxon mono_mass 594.15847029 ChemAxon smiles COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(C1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O)=C(O)C=C2O ChemAxon formula C27H30O15 ChemAxon inchi InChI=1S/C27H30O15/c1-38-16-4-9(2-3-10(16)29)15-6-13(32)18-11(30)5-12(31)19(24(18)40-15)25-26(22(36)21(35)17(7-28)41-25)42-27-23(37)20(34)14(33)8-39-27/h2-6,14,17,20-23,25-31,33-37H,7-8H2,1H3 ChemAxon inchikey ZMXRYFUILUMXHH-UHFFFAOYSA-N ChemAxon polar_surface_area 245.29 ChemAxon refractivity 138.95 ChemAxon polarizability 56.99 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 15 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 96093 Specdb::MsMs 96094 Specdb::MsMs 96095 Specdb::MsMs 160506 Specdb::MsMs 160507 Specdb::MsMs 160508 Specdb::MsMs 2720895 Specdb::MsMs 2720896 Specdb::MsMs 2720897 Specdb::MsMs 2958393 Specdb::MsMs 2958394 Specdb::MsMs 2958395 Specdb::CMs 15960 Specdb::CMs 46076 Specdb::CMs 282979 Specdb::CMs 435574 Specdb::CMs 435575 Specdb::CMs 435576 Specdb::CMs 435577 Specdb::CMs 435578 Specdb::CMs 435579 Specdb::CMs 435580 Specdb::CMs 435581 Specdb::CMs 435582 Specdb::CMs 435583 Specdb::CMs 435584 Specdb::CMs 435585 Specdb::CMs 435586 Specdb::CMs 435587 Specdb::CMs 435588 Specdb::CMs 435589 Specdb::CMs 435590 Specdb::CMs 435591 Specdb::CMs 435592 Specdb::CMs 435593 Specdb::CMs 435594 Specdb::CMs 435595 Specdb::NmrOneD 29402 Specdb::NmrOneD 29403 Specdb::NmrOneD 29404 Specdb::NmrOneD 29405 Specdb::NmrOneD 29406 Specdb::NmrOneD 29407 Specdb::NmrOneD 29408 Specdb::NmrOneD 29409 Specdb::NmrOneD 29410 Specdb::NmrOneD 29411 Specdb::NmrOneD 29412 Specdb::NmrOneD 29413 Specdb::NmrOneD 29414 Specdb::NmrOneD 29415 Specdb::NmrOneD 29416 Specdb::NmrOneD 29417 Specdb::NmrOneD 29418 Specdb::NmrOneD 29419 Specdb::NmrOneD 29420 Specdb::NmrOneD 29421 HMDB38814 #<Reference:0x000055ce3255c548> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic