(2r)-1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one

Details

• Internal ID: faa77933-772b-4dbd-8825-1577fcdd5da3
• Taxonomy: Phenylpropanoids and polyketides > Alpha-methyldeoxybenzoin flavonoids
• IUPAC Name: (2R)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
• SMILES (Canonical): CC(C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O
• SMILES (Isomeric): C[C@H](C1=CC=C(C=C1)OC)C(=O)C2=C(C=C(C=C2)O)O
• InChI: InChI=1S/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3/t10-/m1/s1
• InChI Key: CCOJFDRSZSSKOG-SNVBAGLBSA-N
• Popularity: 3 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: 3.60

Synonyms

• (2r)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)propan-1-one
• 4842-48-2
• Spectrum_000679
• SpecPlus_000140
• Spectrum2_000394
• Spectrum3_000697
• Spectrum4_001404
• Spectrum5_000168
• BSPBio_002453
• KBioGR_001788
• KBioSS_001159
• SPECTRUM100616
• DivK1c_006236
• SPBio_000607
• CHEMBL3039482
• SCHEMBL12998482
• KBio1_001180
• KBio2_001159
• KBio2_003727
• KBio2_006295
• KBio3_001673
• DTXSID80356310
• CHEBI:113545
• [R,(-)]-1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)-1-propanone
• CCG-38665
• SDCCGMLS-0066394.P001
• NCGC00160149-01
• NCGC00160149-02
• BS-44301
• SR-05000002521
• SR-05000002521-1
• BRD-K98281970-001-02-6
• BRD-K98281970-001-03-4
• Q27194439
• (2R)-1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)-1-propanone

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	97.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL4208	P20618	Proteasome component C5	95.77%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.50%	99.15%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL2535	P11166	Glucose transporter	93.25%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.61%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.18%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.65%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.87%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.44%	95.89%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.16%	96.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.74%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.54%	91.19%
CHEMBL3401	O75469	Pregnane X receptor	80.39%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.26%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.17%	90.71%

Plants that contains it

• Erythrina poeppigiana
• Pericopsis elata
• Pterocarpus angolensis
• Pterocarpus erinaceus
• Pterocarpus indicus

Cross-Links

• PubChem: 821428
• LOTUS: LTS0219705
• wikiData: Q27194439