2-(3-Phenoxybenzoyl)oxybutanedioic acid

Details

• Internal ID: 65203266-a7f7-4ea1-9746-0c7fea2d2511
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Diphenylethers
• IUPAC Name: 2-(3-phenoxybenzoyl)oxybutanedioic acid
• InChI: InChI=1S/C17H14O7/c18-15(19)10-14(16(20)21)24-17(22)11-5-4-8-13(9-11)23-12-6-2-1-3-7-12/h1-9,14H,10H2,(H,18,19)(H,20,21)
• InChI Key: LPUDLAAWIYSWSO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 2.40

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
CHEMBL221	P23219	Cyclooxygenase-1	95.94%	90.17%
CHEMBL2581	P07339	Cathepsin D	93.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL2535	P11166	Glucose transporter	90.18%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.48%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.15%	96.09%
CHEMBL2808	Q13133	LXR-alpha	88.10%	97.06%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.80%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.78%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.63%	99.15%
CHEMBL1255126	O15151	Protein Mdm4	85.64%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.87%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.73%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.28%	95.89%

Plants that contains it

• Lemna gibba

Cross-Links

• PubChem: 163192422
• LOTUS: LTS0223543
• wikiData: Q105155355