(E)-4-(5-acetyl-2-hydroxyphenyl)-2-methylbut-2-enal

Details

• Internal ID: e1e711ae-24d1-48cb-a1e3-48b272c4770e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (E)-4-(5-acetyl-2-hydroxyphenyl)-2-methylbut-2-enal
• SMILES (Canonical): CC(=CCC1=C(C=CC(=C1)C(=O)C)O)C=O
• SMILES (Isomeric): C/C(=C\CC1=C(C=CC(=C1)C(=O)C)O)/C=O
• InChI: InChI=1S/C13H14O3/c1-9(8-14)3-4-12-7-11(10(2)15)5-6-13(12)16/h3,5-8,16H,4H2,1-2H3/b9-3+
• InChI Key: ZDMKUBRRBGKXQT-YCRREMRBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₃
• Molecular Weight: 218.25 g/mol
• Exact Mass: 218.094294304 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.80

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	97.07%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.23%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.79%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.75%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.50%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	87.11%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.21%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	84.61%	91.49%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.60%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.48%	96.09%
CHEMBL2535	P11166	Glucose transporter	80.61%	98.75%

Plants that contains it

• Artemisia monosperma

Cross-Links

• PubChem: 14730829
• LOTUS: LTS0189027
• wikiData: Q105372405