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

Details

• Internal ID: 8849c5ba-a7d7-46f9-bbda-77389ae07f53
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retro-dihydrochalcones
• IUPAC Name: 3-(2,6-dihydroxy-4-methoxyphenyl)-1-phenylpropan-1-one
• SMILES (Canonical): COC1=CC(=C(C(=C1)O)CCC(=O)C2=CC=CC=C2)O
• SMILES (Isomeric): COC1=CC(=C(C(=C1)O)CCC(=O)C2=CC=CC=C2)O
• InChI: InChI=1S/C16H16O4/c1-20-12-9-15(18)13(16(19)10-12)7-8-14(17)11-5-3-2-4-6-11/h2-6,9-10,18-19H,7-8H2,1H3
• InChI Key: YKQDHGLAIZBHEU-UHFFFAOYSA-N
• Popularity: 0 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: 2.80

Synonyms

There are no found synonyms.

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	94.75%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL240	Q12809	HERG	94.04%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.20%	95.56%
CHEMBL2535	P11166	Glucose transporter	91.97%	98.75%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL4208	P20618	Proteasome component C5	88.29%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.27%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.11%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.56%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	80.40%	94.73%

Plants that contains it

• Mitrella kentii
• Piper aduncum
• Populus laurifolia

Cross-Links

• PubChem: 162966195
• LOTUS: LTS0208379
• wikiData: Q105349845