myricetin 3-O-alpha-D-glucopyranoside

Details

• Internal ID: e75d7a23-f85b-42a9-a12a-8b87b5833f90
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21-/m1/s1
• InChI Key: FOHXFLPXBUAOJM-QUCXHVEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀O₁₃
• Molecular Weight: 480.40 g/mol
• Exact Mass: 480.09039069 g/mol
• Topological Polar Surface Area (TPSA): 227.00 Ų
• XlogP: 0.00

Synonyms

• SCHEMBL345349
• CHEBI:75823
• Q27145573
• 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl alpha-D-glucopyranoside
• 5,7-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.73%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.54%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.15%	95.64%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.26%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.98%	99.17%
CHEMBL3194	P02766	Transthyretin	90.79%	90.71%
CHEMBL2424	Q04760	Glyoxalase I	88.16%	91.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.09%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.22%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.21%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.09%	97.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.48%	80.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.41%	94.45%

Plants that contains it

• Embelia keniensis
• Euphorbia petiolata
• Loropetalum chinense
• Nelumbo nucifera

Cross-Links

• PubChem: 10299455
• LOTUS: LTS0190797
• wikiData: Q27145573