4,2',3',4'-Tetrahydroxychalcone

Details

• Internal ID: c2f4c56b-2eb9-41e2-bc56-11ef19dcd761
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-3-(4-hydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-one
• SMILES (Canonical): C1=CC(=CC=C1C=CC(=O)C2=C(C(=C(C=C2)O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=C(C=C2)O)O)O)O
• InChI: InChI=1S/C15H12O5/c16-10-4-1-9(2-5-10)3-7-12(17)11-6-8-13(18)15(20)14(11)19/h1-8,16,18-20H/b7-3+
• InChI Key: HHNXXWDNZKAGHV-XVNBXDOJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL3780469
• CHEBI:196261
• LMPK12120151
• (E)-3-(4-hydroxyphenyl)-1-(2,3,4-trihydroxyphenyl)prop-2-en-1-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	97.13%	91.11%
CHEMBL3194	P02766	Transthyretin	95.02%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.14%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.02%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.38%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.16%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.94%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%

Plants that contains it

• Acacia kempeana

Cross-Links

• PubChem: 42607560
• LOTUS: LTS0015804
• wikiData: Q76534945