3-(2,4,6-Trihydroxyphenyl)-1-(4-hydroxyphenyl)-propan-1-one

Details

• Internal ID: 98878391-438a-4c38-97b3-0b9bf560cb4d
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones
• IUPAC Name: 1-(4-hydroxyphenyl)-3-(2,4,6-trihydroxyphenyl)propan-1-one
• SMILES (Canonical): C1=CC(=CC=C1C(=O)CCC2=C(C=C(C=C2O)O)O)O
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)CCC2=C(C=C(C=C2O)O)O)O
• InChI: InChI=1S/C15H14O5/c16-10-3-1-9(2-4-10)13(18)6-5-12-14(19)7-11(17)8-15(12)20/h1-4,7-8,16-17,19-20H,5-6H2
• InChI Key: BGXMCVFPVOOLOC-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.10

Synonyms

• SCHEMBL7197489
• 2,4,4',6-tetrahydroxydihydrochalcone

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	93.96%	91.11%
CHEMBL4208	P20618	Proteasome component C5	90.09%	90.00%
CHEMBL3194	P02766	Transthyretin	90.03%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.36%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.85%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.16%	86.33%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.06%	85.00%
CHEMBL2535	P11166	Glucose transporter	83.11%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.08%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.41%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.33%	96.95%

Plants that contains it

• Sorghum bicolor

Cross-Links

• PubChem: 70018969
• LOTUS: LTS0077857
• wikiData: Q104935781