4'-Hydroxy-2',4,6'-trimethoxychalcone

Details

• Internal ID: 6faa96c3-17f5-4712-8d25-7b920f92ae65
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols
• IUPAC Name: (E)-1-(4-hydroxy-2,6-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
• SMILES (Canonical): COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2OC)O)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2OC)O)OC
• InChI: InChI=1S/C18H18O5/c1-21-14-7-4-12(5-8-14)6-9-15(20)18-16(22-2)10-13(19)11-17(18)23-3/h4-11,19H,1-3H3/b9-6+
• InChI Key: FQZORWOCAANBNC-RMKNXTFCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.20

Synonyms

• SCHEMBL4831536
• CHEMBL1514861
• LMPK12120322
• CCG-208574
• NCGC00163652-01
• SR-05000002187
• SR-05000002187-2

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	95.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.07%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.88%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.54%	96.00%
CHEMBL3194	P02766	Transthyretin	91.81%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.06%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.82%	95.50%
CHEMBL2535	P11166	Glucose transporter	86.70%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.29%	91.07%

Plants that contains it

• Vitex tripinnata

Cross-Links

• PubChem: 11174470
• LOTUS: LTS0124535
• wikiData: Q76416751