1.0 2010-04-08 22:09:25 UTC 2019-11-26 03:04:27 UTC FDB010996 Neobignonoside Constituent of Vitex agnus-castus (agnus castus). Neobignonoside is found in herbs and spices and fruits. Neobignonoside C28H24O13 568.4824 568.121690854 (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2 YGPSUFGQACOQSG-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 1-hydroxy-4-unsubstituted benzenoids 3'-hydroxyflavonoids 4'-hydroxyflavonoids 5-hydroxyflavonoids Acetals Benzoyl derivatives Carboxylic acid esters Catechols Chromones Flavones Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Monosaccharides O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Pyranones and derivatives Secondary alcohols Vinylogous acids p-Hydroxybenzoic acid alkyl esters 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxyflavonoid 4'-hydroxyflavonoid 5-hydroxyflavonoid Acetal Alcohol Aromatic heteropolycyclic compound Benzenoid Benzoate ester Benzoic acid or derivatives Benzopyran Benzoyl Carboxylic acid derivative Carboxylic acid ester Catechol Chromone Flavone Flavonoid-7-o-glycoside Glycosyl compound Heteroaromatic compound Hydrocarbon derivative Hydroxyflavonoid Monocarboxylic acid or derivatives Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane P-hydroxybenzoic acid alkyl ester P-hydroxybenzoic acid ester Phenol Phenolic glycoside Polyol Pyran Pyranone Secondary alcohol Vinylogous acid logp 2.33 ALOGPS logs -3.50 ALOGPS solubility 1.82e-01 g/l ALOGPS logp 2.33 ChemAxon pka_strongest_acidic 8.09 ChemAxon pka_strongest_basic -3.6 ChemAxon iupac (6-{[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate ChemAxon average_mass 568.4824 ChemAxon mono_mass 568.121690854 ChemAxon smiles OC1C(O)C(COC(=O)C2=CC=C(O)C=C2)OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC(O)=C(O)C=C2)C1O ChemAxon formula C28H24O13 ChemAxon inchi InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)27(37)38-11-22-24(34)25(35)26(36)28(41-22)39-15-8-18(32)23-19(33)10-20(40-21(23)9-15)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2 ChemAxon inchikey YGPSUFGQACOQSG-UHFFFAOYSA-N ChemAxon polar_surface_area 212.67 ChemAxon refractivity 138.84 ChemAxon polarizability 54.58 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 12 ChemAxon donor_count 7 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9606 Specdb::CMs 43049 Specdb::CMs 282184 Specdb::CMs 363286 Specdb::CMs 363287 Specdb::CMs 363288 Specdb::CMs 363289 Specdb::CMs 363290 Specdb::CMs 363291 Specdb::CMs 363292 Specdb::CMs 363293 Specdb::CMs 363294 Specdb::CMs 363295 Specdb::CMs 363296 Specdb::CMs 363297 Specdb::CMs 363298 Specdb::CMs 363299 Specdb::CMs 363300 Specdb::CMs 363301 Specdb::CMs 363302 Specdb::CMs 363303 Specdb::CMs 363304 Specdb::CMs 363305 Specdb::CMs 363306 Specdb::CMs 363307 Specdb::MsMs 99783 Specdb::MsMs 99784 Specdb::MsMs 99785 Specdb::MsMs 164967 Specdb::MsMs 164968 Specdb::MsMs 164969 Specdb::MsMs 2352847 Specdb::MsMs 2352848 Specdb::MsMs 2352849 Specdb::MsMs 2585437 Specdb::MsMs 2585438 Specdb::MsMs 2585439 HMDB33006 #<Reference:0x000055ce3217dd28> Fruits Unknown generic Herbs and Spices Unknown generic