Pinoquercetin

Details

• Internal ID: 1f73d618-eb16-424d-8b3b-1ca474d6ef4d
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methylchromen-4-one
• SMILES (Canonical): CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
• SMILES (Isomeric): CC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
• InChI: InChI=1S/C16H12O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,17-20,22H,1H3
• InChI Key: DTFXGVGIKNSCQQ-UHFFFAOYSA-N
• Popularity: 57 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₂O₇
• Molecular Weight: 316.26 g/mol
• Exact Mass: 316.05830272 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 2.50

Synonyms

• 491-49-6
• 6-C-Methylquercetin
• 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methylchromen-4-one
• methylquercetin
• CHEBI:8224
• SCHEMBL12557418
• DTXSID00415175
• LMPK12112292
• Q27108001
• 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-4H-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	98.03%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.42%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.39%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	93.85%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.00%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.77%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.22%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.56%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.35%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.96%	99.23%
CHEMBL3194	P02766	Transthyretin	81.29%	90.71%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	80.15%	85.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.13%	94.42%

Plants that contains it

• Kunzea ambigua

Cross-Links

• PubChem: 5281679
• LOTUS: LTS0124239
• wikiData: Q27108001