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Malvidin 3-O-beta-D-glucoside

PubChem CID: 443652

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Compound Synonyms Oenin, Malvidin-3-glucoside, Malvidin 3-O-glucoside, 18470-06-9, Enin, Malvidin 3-Glucoside, malvidin 3-O-beta-D-glucoside, CHEBI:31799, (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (3'-O-methyl-(3)H)malvidin-3-glucoside, DTXSID30332124, Malvidine-3-glucoside, 1-Benzopyrylium, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-, UNII-B34F52D7NB, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenium-3-yl beta-D-glucopyranoside, EINECS 230-631-9, NSC 70532, Enoside, Ligulin, Malvidin 3-O-beta-D-glucopyranoside, malvidin glucoside, CHEMBL403236, SCHEMBL6139047, GTPL12427, DTXCID80283218, 1ST162121, G91036, Q137147, 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1$l^{4}-chromen-1-ylium
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 180.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)CC1
Np Classifier Class Anthocyanidins
Deep Smiles OC[C@H]O[C@@H]OccccO)cccc6[o+]c%10cccOC))ccc6)OC)))O)))))))))O))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 35.0
Classyfire Class Flavonoids
Description Pigment of skins of black grapes, also in other plants. Found in red wine. Malvidin glycoside is a biomarker for the consumption of blueberries.
Scaffold Graph Node Level C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 669.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name (2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Gsk 4 400 Rule False
Molecular Formula C23H25O12+
Scaffold Graph Node Bond Level c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key PXUQTDZNOHRWLI-OXUVVOBNSA-O
Silicos It Class Soluble
Fcsp3 0.3478260869565217
Logs -2.925
Rotatable Bond Count 6.0
Logd 1.191
Synonyms Enin, Enoside, Ligulin, Malvidin 3-glucoside, Malvidin 3-O-beta-D-glucopyranoside, Malvidin 3-O-glucoside, Malvidin-3-glucoside, Oenin, (3'-O-Methyl-(3)H)malvidin-3-glucoside, Malvidin 3-O-b-D-glucoside, Malvidin 3-O-β-D-glucoside, malvidin 3-o-glucoside, malvidin-3-glucoside
Substituent Name Anthocyanidin-3-o-glycoside, Flavonoid-3-o-glycoside, Methoxyflavonoid skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, 7-hydroxyflavonoid, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, Anthocyanidin, O-glycosyl compound, Glycosyl compound, M-dimethoxybenzene, Dimethoxybenzene, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Resorcinol, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Organic cation, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups CO, cO, cOC, cO[C@@H](C)OC, c[o+]c
Compound Name Malvidin 3-O-beta-D-glucoside
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 493.135
Formal Charge 1.0
Monoisotopic Mass 493.135
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 493.4
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 False
Esol -1.8903199142857157
Inchi InChI=1S/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1
Smiles COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Anthocyanidin-3-O-glycosides
Np Classifier Superclass Flavonoids