4-{3-[4-(Acetyloxy)phenyl]acryloyl}phenyl acetate

Details

• Internal ID: 1180042f-16fc-41c6-999d-46b3d3d8e8c5
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > Retrochalcones
• IUPAC Name: [4-[(E)-3-(4-acetyloxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)C2=CC=C(C=C2)OC(=O)C
• InChI: InChI=1S/C19H16O5/c1-13(20)23-17-8-3-15(4-9-17)5-12-19(22)16-6-10-18(11-7-16)24-14(2)21/h3-12H,1-2H3/b12-5+
• InChI Key: LOJPXZIWUJIYDA-LFYBBSHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₅
• Molecular Weight: 324.30 g/mol
• Exact Mass: 324.09977361 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 3.20

Synonyms

• [4-[(E)-3-(4-acetyloxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
• AN-308/25123035

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
CHEMBL2039	P27338	Monoamine oxidase B	96.56%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.25%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.48%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.38%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.78%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.42%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.42%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.47%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.57%	95.50%

Plants that contains it

• Chamaecyparis obtusa

Cross-Links

• PubChem: 5884182
• LOTUS: LTS0202167
• wikiData: Q105154754