1.0 2010-04-08 22:15:12 UTC 2019-11-26 03:19:20 UTC FDB020706 Isoschaftoside 4'-glucoside Constituent of Ceratonia siliqua (carob). Isoschaftoside 4'-glucoside is found in carob, beverages, and fruits. Isoschaftoside 4'-glucoside Isoschaftoside 4'-O-glucoside C32H38O19 726.6327 726.200729034 5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one 5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one 151922-19-9 OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 JUJNPKAGUBZERG-UHFFFAOYSA-N belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 5-hydroxyflavonoids 7-hydroxyflavonoids Acetals C-glycosyl compounds Chromones Dialkyl ethers Flavones Flavonoid 8-C-glycosides Heteroaromatic compounds Hydrocarbon derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenol ethers Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 5-hydroxyflavonoid 7-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Chromone Dialkyl ether Ether Flavone Flavonoid c-glycoside Flavonoid o-glycoside Flavonoid-4p-o-glycoside Flavonoid-8-c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid 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 -1.21 ALOGPS logs -1.81 ALOGPS solubility 1.12e+01 g/l ALOGPS logp -4.4 ChemAxon pka_strongest_acidic 5.76 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac 5,7-dihydroxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-6-(3,4,5-trihydroxyoxan-2-yl)-4H-chromen-4-one ChemAxon average_mass 726.6327 ChemAxon mono_mass 726.200729034 ChemAxon smiles OCC1OC(OC2=CC=C(C=C2)C2=CC(=O)C3=C(O)C(C4OCC(O)C(O)C4O)=C(O)C(C4OC(CO)C(O)C(O)C4O)=C3O2)C(O)C(O)C1O ChemAxon formula C32H38O19 ChemAxon inchi InChI=1S/C32H38O19/c33-6-14-20(38)24(42)27(45)31(50-14)18-23(41)17(30-26(44)19(37)12(36)8-47-30)22(40)16-11(35)5-13(49-29(16)18)9-1-3-10(4-2-9)48-32-28(46)25(43)21(39)15(7-34)51-32/h1-5,12,14-15,19-21,24-28,30-34,36-46H,6-8H2 ChemAxon inchikey JUJNPKAGUBZERG-UHFFFAOYSA-N ChemAxon polar_surface_area 326.21 ChemAxon refractivity 165.33 ChemAxon polarizability 70.48 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 19 ChemAxon donor_count 13 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 43942 Specdb::NmrOneD 43943 Specdb::NmrOneD 43944 Specdb::NmrOneD 43945 Specdb::NmrOneD 43946 Specdb::NmrOneD 43947 Specdb::NmrOneD 43948 Specdb::NmrOneD 43949 Specdb::NmrOneD 43950 Specdb::NmrOneD 43951 Specdb::NmrOneD 43952 Specdb::NmrOneD 43953 Specdb::NmrOneD 43954 Specdb::NmrOneD 43955 Specdb::NmrOneD 43956 Specdb::NmrOneD 43957 Specdb::NmrOneD 43958 Specdb::NmrOneD 43959 Specdb::NmrOneD 43960 Specdb::NmrOneD 43961 Specdb::CMs 764253 Specdb::CMs 764254 Specdb::CMs 764255 Specdb::CMs 764256 Specdb::CMs 764257 Specdb::CMs 764258 Specdb::CMs 764259 Specdb::CMs 764260 Specdb::CMs 764261 Specdb::CMs 764262 Specdb::CMs 764263 Specdb::CMs 764264 Specdb::CMs 764265 Specdb::CMs 764266 Specdb::CMs 764267 Specdb::CMs 764268 Specdb::CMs 764269 Specdb::CMs 764270 Specdb::CMs 764271 Specdb::CMs 764272 Specdb::CMs 764273 Specdb::CMs 764274 Specdb::CMs 764275 Specdb::CMs 764276 Specdb::CMs 764277 Specdb::MsMs 294682 Specdb::MsMs 294683 Specdb::MsMs 294684 Specdb::MsMs 335476 Specdb::MsMs 335477 Specdb::MsMs 335478 Specdb::MsMs 2829475 Specdb::MsMs 2829476 Specdb::MsMs 2829477 Specdb::MsMs 2852164 Specdb::MsMs 2852165 Specdb::MsMs 2852166 HMDB40875 #<Reference:0x000055ce3355d348> Beverages Unknown generic Carob Type 1 specific Ceratonia siliqua 20340 Fruits Unknown generic