[3-Methoxy-2-(5-methylhex-4-enoyl)phenyl]methyl acetate

Details

• Internal ID: 0b65d0f5-89e8-4ad2-af68-7cce19f6a496
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [3-methoxy-2-(5-methylhex-4-enoyl)phenyl]methyl acetate
• InChI: InChI=1S/C17H22O4/c1-12(2)7-5-9-15(19)17-14(11-21-13(3)18)8-6-10-16(17)20-4/h6-8,10H,5,9,11H2,1-4H3
• InChI Key: JSYNLMGRSVKNQH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 52.60 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.60%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.05%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.54%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.73%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.41%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	87.75%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.78%	95.50%
CHEMBL2535	P11166	Glucose transporter	86.70%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.89%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.73%	94.45%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 86155688
• LOTUS: LTS0069777
• wikiData: Q105134644