1-(2-Hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Details

• Internal ID: 74b5e393-862f-496c-b494-4fc897d7df9f
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: 1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): COC1=C(C(=C(C=C1)C(=O)C=CC2=CC=C(C=C2)O)O)OC
• SMILES (Isomeric): COC1=C(C(=C(C=C1)C(=O)C=CC2=CC=C(C=C2)O)O)OC
• InChI: InChI=1S/C17H16O5/c1-21-15-10-8-13(16(20)17(15)22-2)14(19)9-5-11-3-6-12(18)7-4-11/h3-10,18,20H,1-2H3
• InChI Key: RURQJVCNVGERHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.50

Synonyms

• NCIOpen2_004731

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL3194	P02766	Transthyretin	92.43%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.43%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.34%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.51%	96.00%
CHEMBL2535	P11166	Glucose transporter	88.05%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.18%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.00%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	86.31%	90.20%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.73%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.37%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 253090
• LOTUS: LTS0123879
• wikiData: Q105245770