1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:27 UTC FDB010995 4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin Constituent of Vitex agnus-castus (agnus castus). 4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin is found in herbs and spices and fruits. 4''-Methyl-6''-(3,4-dihydroxy-E-cinnamoyl)isoorientin C31H28O14 624.5456 624.147905604 {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate COC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O InChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+ ALAMENVNTDAUHR-XVNBXDOJSA-N belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Flavonoid C-glycosides Organic compounds Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Aromatic heteropolycyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids 7-hydroxyflavonoids C-glycosyl compounds Carbonyl compounds Catechols Chromones Cinnamic acid esters Coumaric acids and derivatives Dialkyl ethers Enoate esters Fatty acid esters Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 1,2-diol 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid 7-hydroxyflavonoid Alcohol Alpha,beta-unsaturated carboxylic ester Aromatic heteropolycyclic compound Benzenoid Benzopyran C-glycosyl compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Dialkyl ether Enoate ester Ether Fatty acid ester Fatty acyl Flavone Flavonoid c-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxycinnamic acid or derivatives Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 2.77 ALOGPS logs -3.65 ALOGPS solubility 1.41e-01 g/l ALOGPS melting_point Mp 224-226° logp 2.72 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-4,5-dihydroxy-3-methoxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 624.5456 ChemAxon mono_mass 624.147905604 ChemAxon smiles COC1C(COC(=O)\C=C\C2=CC(O)=C(O)C=C2)OC(C(O)C1O)C1=C(O)C2=C(OC(=CC2=O)C2=CC(O)=C(O)C=C2)C=C1O ChemAxon formula C31H28O14 ChemAxon inchi InChI=1S/C31H28O14/c1-42-30-23(12-43-24(38)7-3-13-2-5-15(32)17(34)8-13)45-31(29(41)28(30)40)26-20(37)11-22-25(27(26)39)19(36)10-21(44-22)14-4-6-16(33)18(35)9-14/h2-11,23,28-35,37,39-41H,12H2,1H3/b7-3+ ChemAxon inchikey ALAMENVNTDAUHR-XVNBXDOJSA-N ChemAxon polar_surface_area 232.9 ChemAxon refractivity 156.29 ChemAxon polarizability 62.1 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 13 ChemAxon donor_count 8 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77985 Specdb::MsMs 77986 Specdb::MsMs 77987 Specdb::MsMs 138234 Specdb::MsMs 138235 Specdb::MsMs 138236 Specdb::MsMs 2673511 Specdb::MsMs 2673512 Specdb::MsMs 2673513 Specdb::MsMs 3031676 Specdb::MsMs 3031677 Specdb::MsMs 3031678 Specdb::CMs 25591 Specdb::CMs 43048 Specdb::CMs 559229 Specdb::CMs 559230 Specdb::CMs 559231 Specdb::CMs 559232 Specdb::CMs 559233 Specdb::CMs 559234 Specdb::CMs 559235 Specdb::CMs 559236 Specdb::CMs 559237 Specdb::CMs 559238 Specdb::CMs 559239 Specdb::CMs 559240 Specdb::CMs 559241 Specdb::CMs 559242 Specdb::CMs 559243 Specdb::CMs 559244 Specdb::CMs 559245 Specdb::CMs 559246 Specdb::CMs 559247 Specdb::CMs 559248 Specdb::CMs 559249 Specdb::CMs 559250 Specdb::CMs 559251 HMDB33005 #<Reference:0x000055ce32aaa630> Fruits Unknown generic Herbs and Spices Unknown generic