1.0 2010-04-08 22:12:30 UTC 2019-11-26 03:13:27 UTC FDB016562 Neoliquiritin Isolated from Glycyrrhiza uralensis (Chinese licorice). Neoliquiritin is found in herbs and spices. (S)-4',7-Dihydroxyflavanone 7-O-b-D-glucopyranoside Glucoliquiritigenin Liquiritigenin 7-glucoside Liquiritigenin 7-O-b-D-glucopyranoside Neoliquiritin C21H22O9 418.394 418.126382302 2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one 2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one 5088-75-5 OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 HJBUYKZTEBZNSH-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 4'-hydroxyflavonoids Acetals Alkyl aryl ethers Aryl alkyl ketones Benzene and substituted derivatives Chromones Flavanones Hexoses Hydrocarbon derivatives Monohydroxyflavonoids O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4'-hydroxyflavonoid Acetal Alcohol Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Ether Flavan Flavanone Flavonoid-7-o-glycoside Glycosyl compound Hexose monosaccharide Hydrocarbon derivative Hydroxyflavonoid Ketone Monocyclic benzene moiety Monohydroxyflavonoid Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Secondary alcohol logp 0.40 ALOGPS logs -2.56 ALOGPS solubility 1.14e+00 g/l ALOGPS melting_point Mp 164-166° logp 0.22 ChemAxon pka_strongest_acidic 9.47 ChemAxon pka_strongest_basic -3 ChemAxon iupac 2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 418.394 ChemAxon mono_mass 418.126382302 ChemAxon smiles OCC1OC(OC2=CC3=C(C=C2)C(=O)CC(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O ChemAxon formula C21H22O9 ChemAxon inchi InChI=1S/C21H22O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-5-6-13-14(24)8-15(29-16(13)7-12)10-1-3-11(23)4-2-10/h1-7,15,17-23,25-27H,8-9H2 ChemAxon inchikey HJBUYKZTEBZNSH-UHFFFAOYSA-N ChemAxon polar_surface_area 145.91 ChemAxon refractivity 101.45 ChemAxon polarizability 41.84 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 9 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14906 Specdb::CMs 45423 Specdb::CMs 158712 Specdb::MsMs 53652 Specdb::MsMs 53653 Specdb::MsMs 53654 Specdb::MsMs 139590 Specdb::MsMs 139591 Specdb::MsMs 139592 Specdb::MsMs 2329692 Specdb::MsMs 2329693 Specdb::MsMs 2329694 Specdb::MsMs 2636683 Specdb::MsMs 2636684 Specdb::MsMs 2636685 HMDB37490 #<Reference:0x000055ce32613450> Herbs and Spices Unknown generic