1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:27 UTC FDB010994 6''-Caffeoylisoorientin Constituent of Vitex agnus-castus (agnus castus). 6''-Caffeoylisoorientin is found in herbs and spices and fruits. 6''-Caffeoylisoorientin C30H26O14 610.519 610.13225554 {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate OC1C(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/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+ AINXWDZMEIYUSK-QHHAFSJGSA-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-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 Polyols Pyranones and derivatives Secondary alcohols Styrenes Vinylogous acids 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 Polyol Pyran Pyranone Secondary alcohol Styrene Vinylogous acid logp 2.40 ALOGPS logs -3.39 ALOGPS solubility 2.50e-01 g/l ALOGPS melting_point Mp 224-226° logp 2.07 ChemAxon pka_strongest_acidic 6.2 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac {6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl]-3,4,5-trihydroxyoxan-2-yl}methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate ChemAxon average_mass 610.519 ChemAxon mono_mass 610.13225554 ChemAxon smiles OC1C(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 C30H26O14 ChemAxon inchi InChI=1S/C30H26O14/c31-14-4-1-12(7-16(14)33)2-6-23(37)42-11-22-26(38)28(40)29(41)30(44-22)25-19(36)10-21-24(27(25)39)18(35)9-20(43-21)13-3-5-15(32)17(34)8-13/h1-10,22,26,28-34,36,38-41H,11H2/b6-2+ ChemAxon inchikey AINXWDZMEIYUSK-QHHAFSJGSA-N ChemAxon polar_surface_area 243.9 ChemAxon refractivity 151.54 ChemAxon polarizability 60.06 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 13 ChemAxon donor_count 9 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 58089 Specdb::MsMs 58090 Specdb::MsMs 58091 Specdb::MsMs 113937 Specdb::MsMs 113938 Specdb::MsMs 113939 Specdb::MsMs 2395239 Specdb::MsMs 2395240 Specdb::MsMs 2395241 Specdb::MsMs 2540519 Specdb::MsMs 2540520 Specdb::MsMs 2540521 Specdb::CMs 13517 Specdb::CMs 43047 Specdb::CMs 510075 Specdb::CMs 510076 Specdb::CMs 510077 Specdb::CMs 510078 Specdb::CMs 510079 Specdb::CMs 510080 Specdb::CMs 510081 Specdb::CMs 510082 Specdb::CMs 510083 Specdb::CMs 510084 Specdb::CMs 510085 Specdb::CMs 510086 Specdb::CMs 510087 Specdb::CMs 510088 Specdb::CMs 510089 Specdb::CMs 510090 Specdb::CMs 510091 Specdb::CMs 510092 Specdb::CMs 510093 Specdb::CMs 510094 Specdb::CMs 510095 Specdb::CMs 510096 Specdb::CMs 510097 HMDB33004 #<Reference:0x000055ce32ae6590> Fruits Unknown generic Herbs and Spices Unknown generic