1-(3,4-Dihydroxyphenyl)-3-(4-hydroxy-2,6-dimethoxyphenyl)prop-2-en-1-one

Details

• Internal ID: 5512e6a7-6018-4b8b-9ff4-73ed1c5e6657
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retrochalcones
• IUPAC Name: 1-(3,4-dihydroxyphenyl)-3-(4-hydroxy-2,6-dimethoxyphenyl)prop-2-en-1-one
• SMILES (Canonical): COC1=CC(=CC(=C1C=CC(=O)C2=CC(=C(C=C2)O)O)OC)O
• SMILES (Isomeric): COC1=CC(=CC(=C1C=CC(=O)C2=CC(=C(C=C2)O)O)OC)O
• InChI: InChI=1S/C17H16O6/c1-22-16-8-11(18)9-17(23-2)12(16)4-6-13(19)10-3-5-14(20)15(21)7-10/h3-9,18,20-21H,1-2H3
• InChI Key: SIULBRQCTCBXFC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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
CHEMBL3194	P02766	Transthyretin	96.17%	90.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.49%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.03%	95.56%
CHEMBL4208	P20618	Proteasome component C5	89.46%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.20%	99.17%
CHEMBL2535	P11166	Glucose transporter	88.43%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.73%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	85.23%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.66%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.48%	80.78%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.89%	89.00%

Plants that contains it

• Onychium japonicum

Cross-Links

• PubChem: 123186082
• LOTUS: LTS0073993
• wikiData: Q105254066