1,4-Bis(2-hydroxy-4-methoxyphenyl)butane-1,4-dione

Details

• Internal ID: b1b1a613-e5ae-4629-a45a-cd18822e3d9e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1,4-bis(2-hydroxy-4-methoxyphenyl)butane-1,4-dione
• SMILES (Canonical): COC1=CC(=C(C=C1)C(=O)CCC(=O)C2=C(C=C(C=C2)OC)O)O
• SMILES (Isomeric): COC1=CC(=C(C=C1)C(=O)CCC(=O)C2=C(C=C(C=C2)OC)O)O
• InChI: InChI=1S/C18H18O6/c1-23-11-3-5-13(17(21)9-11)15(19)7-8-16(20)14-6-4-12(24-2)10-18(14)22/h3-6,9-10,21-22H,7-8H2,1-2H3
• InChI Key: PIRROWWLKSATON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.20

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	97.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL4208	P20618	Proteasome component C5	94.88%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.51%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.93%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.06%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.92%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.36%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.41%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14825502
• LOTUS: LTS0097840
• wikiData: Q105209676