1-Propanone, 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-, (2R)-

Details

• Internal ID: ccd6440b-8b9c-4b60-8897-3a74b53ecedf
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: (2R)-3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C(CO)C(=O)C2=CC(=C(C=C2)O)OC)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)[C@H](CO)C(=O)C2=CC(=C(C=C2)O)OC)O
• InChI: InChI=1S/C17H18O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,18-20H,9H2,1-2H3/t12-/m0/s1
• InChI Key: QMYGRGKKZBRZKH-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.80

Synonyms

• 1-Propanone, 3-hydroxy-1,2-bis(4-hydroxy-3-methoxyphenyl)-, (2R)-
• DTXSID901318413
• AKOS040760810

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	95.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.06%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.77%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.44%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.96%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.52%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	90.51%	100.00%
CHEMBL4208	P20618	Proteasome component C5	90.37%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.32%	96.00%
CHEMBL1907588	P02708	Acetylcholine receptor; alpha1/beta1/delta/gamma	84.30%	98.33%
CHEMBL2581	P07339	Cathepsin D	84.02%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.32%	96.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.20%	89.62%
CHEMBL3194	P02766	Transthyretin	83.04%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.47%	90.71%

Plants that contains it

• Anastatica hierochuntica
• Daphne feddei
• Microtropis japonica
• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 101504852
• LOTUS: LTS0039900
• wikiData: Q105224246