Identification

PhytoHub ID
PHUB001144
Name
Quercetin 7-O-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
38934-20-2
Average Mass
478.362
Monoisotopic Mass
478.07474064
Chemical Formula
C21H18O13
IUPAC Name
(2S,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-4-oxochromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
JXWGCVLNCGCZRU-JENRNSKYSA-N
InChI Identifier
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
SMILES
O[[email protected]@H]1[[email protected]@H](O)[[email protected]](OC2=CC(O)=C3C(OC(=C(O)C3=O)C3=CC(O)=C(O)C=C3)=C2)O[[email protected]@H]([[email protected]]1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.71e+00 g/l
LogS (ALOGPS)
-2.45
LogP (ALOGPS)
1.04
Hydrogen Acceptors
13
Hydrogen Donors
8
Rotatable Bond Count
4
Polar Surface Area
223.67
Refractivity
108.874
Polarizability
44.08549001176963
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.7319986498043396
pKa (strongest acidic)
2.720219149452481
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Flavonoid glycosides
Direct Parent Name
Flavonoid-7-O-glucuronides
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "3-hydroxyflavonoids", "4'-hydroxyflavonoids", "5-hydroxyflavonoids", "Acetals", "Benzene and substituted derivatives", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Catechols", "Chromones", "Flavonoid-7-O-glycosides", "Flavonols", "Heteroaromatic compounds", "Hexoses", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "O-glucuronides", "O-glycosyl compounds", "Organic oxides", "Oxacyclic compounds", "Oxanes", "Phenolic glycosides", "Polyols", "Pyranones and derivatives", "Secondary alcohols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-o-glucuronide", "3'-hydroxyflavonoid", "3-hydroxyflavone", "3-hydroxyflavonoid", "4'-hydroxyflavonoid", "5-hydroxyflavonoid", "Acetal", "Alcohol", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Catechol", "Chromone", "Flavone", "Flavonoid-7-o-glucuronide", "Flavonoid-7-o-glycoside", "Glucuronic acid or derivatives", "Glycosyl compound", "Heteroaromatic compound", "Hexose monosaccharide", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxyflavonoid", "Monocarboxylic acid or derivatives", "Monocyclic benzene moiety", "Monosaccharide", "O-glucuronide", "O-glycosyl compound", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Oxane", "Phenol", "Phenolic glycoside", "Polyol", "Pyran", "Pyranone", "Secondary alcohol", "Vinylogous acid"]

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Quercetin Quercetin 7-O-glucuronidehuman in vitro (rat)hepatocytes, plasma, urinehost metabolismC21H18O13478.07474064 Publications
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