Quercitrin hydrate

Details

• Internal ID: 44b5e202-deb1-4474-a7de-87882cfca362
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;hydrate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O.O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O.O
• InChI: InChI=1S/C21H20O11.H2O/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8;/h2-7,15,17-18,21-26,28-29H,1H3;1H2/t7-,15-,17+,18+,21-;/m0./s1
• InChI Key: UGZLJOKGLBVBHF-IKGPWECESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₂
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.11112613 g/mol
• Topological Polar Surface Area (TPSA): 187.00 Ų
• XlogP: 0.00

Synonyms

• Quercitrin hydrate, >=78%
• MLS002207177
• CHEMBL1707283
• SCHEMBL16062178
• CHEBI:189427
• SMR001306752
• 4967D039-D207-4BC5-8DC0-891EB41BB0DF
• 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one;hydrate

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5422	P07237	Protein disulfide-isomerase	5590 nM	AC50	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.97%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.08%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.16%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.54%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.51%	94.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.82%	95.64%
CHEMBL3194	P02766	Transthyretin	87.42%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.84%	90.71%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.59%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.20%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.00%	99.23%
CHEMBL4208	P20618	Proteasome component C5	82.43%	90.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.38%	97.36%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 16219923
• NPASS: NPC223424
• ChEMBL: CHEMBL1707283