Quercetin 4'-glucuronide

Details

• Internal ID: 8538b290-9ebd-4c0a-a396-f257c98f7f2a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides
• IUPAC Name: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
• InChI: InChI=1S/C21H18O13/c22-7-4-9(24)12-11(5-7)32-18(15(27)13(12)25)6-1-2-10(8(23)3-6)33-21-17(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
• InChI Key: OUQZCILJSVDJFB-JENRNSKYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₁₃
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.07474062 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 0.60

Synonyms

• Quercetin 4'-glucuronide
• Quercetin 4'-o-glucuronide
• HMDB33668
• 90VNX82LK3
• 201463-36-7
• (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)oxane-2-carboxylic acid
• (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy)oxane-2-carboxylic acid
• 3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy)oxane-2-carboxylic acid
• 3,4,5-Trihydroxy-6-(2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy)oxane-2-carboxylic acid
• UNII-90VNX82LK3
• Quercetin 4'-o-beta-glucuronide
• Quercetin 4'-o-beta-D-glucuronide
• (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenoxy]oxane-2-carboxylic acid
• (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
• 2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl beta-D-glucopyranosiduronic acid
• CHEBI:191433
• DTXSID901312827
• 2-Hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranosiduronic acid
• 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranuronosyloxy)-3-hydroxyphenyl)-3,5,7-trihydroxy-
• beta-D-Glucopyranosiduronic acid, 2-hydroxy-4-(3,5,7-trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl
• QUERCETIN 4'-O-.BETA.-GLUCURONIDE
• QUERCETIN 4'-O-.BETA.-D-GLUCURONIDE
• Q27271345
• .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 2-HYDROXY-4-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL
• 2-HYDROXY-4-(3,5,7-TRIHYDROXY-4-OXO-4H-1-BENZOPYRAN-2-YL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
• 2-HYDROXY-4-(3,5,7-TRIHYDROXY-4-OXO-4H-CHROMEN-2-YL)PHENYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
• 4H-1-BENZOPYRAN-4-ONE, 2-(4-(.BETA.-D-GLUCOPYRANURONOSYLOXY)-3-HYDROXYPHENYL)-3,5,7-TRIHYDROXY-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.07%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	97.97%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL3194	P02766	Transthyretin	97.40%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.43%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.97%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.74%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.43%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.79%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.46%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.67%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.11%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.18%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.71%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.53%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	83.39%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.98%	96.12%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.62%	95.50%
CHEMBL4530	P00488	Coagulation factor XIII	80.59%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.39%	95.89%

Plants that contains it

• Psidium guajava

Cross-Links

• PubChem: 57331045
• LOTUS: LTS0120473
• wikiData: Q27271345