Myricetin 3-beta-D-glucopyranoside

Details

• Internal ID: f9c12b24-97a3-4813-8b9e-8fa369cb8c1f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-3-[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)OC4C(C(C(C(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
• InChI Key: FOHXFLPXBUAOJM-UHFFFAOYSA-N
• Popularity: 2 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

• myricetin-3-O-hexoside
• myricetin-3-o-galactoside
• SCHEMBL2284475
• FT-0775431
• B0005-458103
• 5,7-dihydroxy-3-[(3R,4S,5R,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

• Arctostaphylos uva-ursi
• Argania spinosa
• Betula pendula
• Bridelia ferruginea
• Camellia sinensis
• Cistus × incanus
• Cistus ladanifer
• Clitoria ternatea
• Dioscorea bulbifera
• Embelia keniensis
• Epilobium hirsutum
• Euphorbia petiolata
• Euphorbia stepposa
• Fagopyrum megacarpum
• Fallopia dumetorum
• Hypericum richeri
• Juglans mandshurica
• Kunzea ambigua
• Larix sibirica
• Limonium aureum
• Limonium sinense
• Loropetalum chinense
• Maesa lanceolata
• Melaleuca quinquenervia
• Myrtus communis
• Nelumbo nucifera
• Nymphaea odorata
• Oenothera glaucifolia
• Oenothera howardii
• Oenothera speciosa
• Parinari curatellifolia
• Pelargonium reniforme
• Phyllolobium chinense
• Picea abies
• Pimenta dioica
• Prosopis farcta
• Rhoiptelea chiliantha
• Rhus coriaria
• Ribes nigrum
• Vaccinium macrocarpon
• Vitis vinifera
• Warburgia ugandensis
• Xylonagra arborea

Cross-Links

• PubChem: 12311099
• LOTUS: LTS0197005
• wikiData: Q104252596