1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one

Details

• Internal ID: df5905b6-bd66-4383-8db9-c4d61762876f
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
• SMILES (Canonical): COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=CC=C2)O
• InChI: InChI=1S/C16H16O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
• InChI Key: MDMCODCJMHTFIZ-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.30

Synonyms

• 1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylpropan-1-one
• 2',6'-Dihydroxy-4'-methoxydihydrochalcone
• 1-(2,6-Dihydroxy-4-methoxy-phenyl)-3-phenyl-propan-1-one
• CHEBI:28523
• EEW35E6HOL
• 1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-1-propanone
• CHEMBL486009
• EINECS 252-459-3
• 2',6'-Dihydroxy 4'-methoxydihydrochalcone
• UNII-EEW35E6HOL
• SCHEMBL4742840
• DTXSID80188734
• BDBM50491174
• LMPK12120511
• 2',6'-Dihydroxy-4'-methoxydihydrochalone
• 2',6'-Dihydroxy 4'- methoxydihydrochalkone
• C09644
• 2',6'-Dihydroxy-4'-methoxy-b-phenylpropiophenone
• Q27103754
• 1-Propanone, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.99%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.63%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.24%	94.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.15%	95.50%
CHEMBL4208	P20618	Proteasome component C5	88.78%	90.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.66%	92.67%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.53%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.04%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.04%	94.73%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.61%	91.71%

Plants that contains it

• Boesenbergia rotunda
• Cryptocarya idenburgensis
• Etlingera littoralis
• Greyia flanaganii
• Lindera umbellata
• Litsea glaucescens
• Litsea pungens
• Miliusa balansae
• Mitrella kentii
• Ononis natrix
• Persicaria senegalensis
• Piper aduncum
• Piper hispidum
• Piper hostmannianum
• Piper longicaudatum
• Pityrogramma calomelanos
• Pityrogramma chrysophylla
• Sarcandra glabra

Cross-Links

• PubChem: 169676
• NPASS: NPC294593
• ChEMBL: CHEMBL486009
• LOTUS: LTS0269836
• wikiData: Q27103754