2',4',6'-Trihydroxydihydrochalcone

Details

• Internal ID: e808f086-d09b-4009-ad17-0dbdc6a9d648
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 3-phenyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
• SMILES (Canonical): C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(=O)C2=C(C=C(C=C2O)O)O
• InChI: InChI=1S/C15H14O4/c16-11-8-13(18)15(14(19)9-11)12(17)7-6-10-4-2-1-3-5-10/h1-5,8-9,16,18-19H,6-7H2
• InChI Key: QWQGMMRHTWIOGH-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.00

Synonyms

• 1088-08-0
• 3-phenyl-1-(2,4,6-trihydroxyphenyl)propan-1-one
• 3-phenyl-1-(2,4,6-trihydroxyphenyl)-1-propanone
• MLS000863605
• SMR000440736
• 2'',4'',6''-TRIHYDROXYDIHYDROCHALCONE
• Oprea1_342811
• SCHEMBL455029
• 3-phenylpropanoyl-phloroglucinol
• CHEMBL503375
• MEGxp0_001770
• ACon1_000587
• BDBM93618
• cid_1226045
• CHEBI:181117
• QWQGMMRHTWIOGH-UHFFFAOYSA-N
• REGID_for_CID_1226045
• HMS2270P21
• LMPK12120510
• AKOS040736356
• NCGC00168937-01
• CS-0256555
• F92822
• EN300-6496632
• 1-Propanone, 3-phenyl-1-(2,4,6-trihydroxyphenyl)-
• 3-phenyl-1-(2,4,6-trihydroxy-phenyl)-propan-1-one
• BRD-K37233286-001-01-2
• 3-phenyl-1-[2,4,6-tris(oxidanyl)phenyl]propan-1-one
• Z2065694361

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.47%	94.62%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.37%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.83%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.79%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.98%	95.50%
CHEMBL4208	P20618	Proteasome component C5	84.68%	90.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.62%	92.67%
CHEMBL3401	O75469	Pregnane X receptor	82.19%	94.73%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.04%	100.00%

Plants that contains it

• Greyia flanaganii
• Lindera umbellata
• Piper sarmentosum

Cross-Links

• PubChem: 1226045
• LOTUS: LTS0084030
• wikiData: Q105229337