Quercetin dihydrate(RG)

Details

• Internal ID: 853d45eb-2083-4ef9-93f3-c611cdfbd77c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2
• InChI Key: RPVIQWDFJPYNJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₀O₁₇
• Molecular Weight: 626.50 g/mol
• Exact Mass: 626.14829948 g/mol
• Topological Polar Surface Area (TPSA): 286.00 Ų
• XlogP: -1.40

Synonyms

• Quercetin-3,4'-O-di-beta-glucoside
• 29125-80-2
• 5,7-Dihydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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	97.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.77%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.76%	94.00%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	92.30%	95.78%
CHEMBL3194	P02766	Transthyretin	91.42%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.87%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.85%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.88%	95.64%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.80%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.41%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.33%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.84%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.31%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.20%	96.21%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.30%	95.53%

Plants that contains it

• Allium ascalonicum
• Allium cepa
• Allium tuberosum
• Crocus antalyensis

Cross-Links

• PubChem: 22630387
• LOTUS: LTS0169662
• wikiData: Q105243056