5-Allyl-2-methoxyphenol acetate

Details

• Internal ID: 283a75cd-746c-490b-8582-5d1b8ce1f562
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (2-methoxy-5-prop-2-enylphenyl) acetate
• SMILES (Canonical): CC(=O)OC1=C(C=CC(=C1)CC=C)OC
• SMILES (Isomeric): CC(=O)OC1=C(C=CC(=C1)CC=C)OC
• InChI: InChI=1S/C12H14O3/c1-4-5-10-6-7-11(14-3)12(8-10)15-9(2)13/h4,6-8H,1,5H2,2-3H3
• InChI Key: ITFUXZJPFSNXBV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₃
• Molecular Weight: 206.24 g/mol
• Exact Mass: 206.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30

Synonyms

• Phenol, 5-allyl-2-methoxy-, acetate
• 1941-09-9
• SCHEMBL16679994
• 3-Allyl-6-methoxyphenyl acetate
• DTXSID80941124
• ITFUXZJPFSNXBV-UHFFFAOYSA-N
• 5-Allyl-2-methoxyphenyl acetate #
• 2-Methoxy-5-(prop-2-en-1-yl)phenyl acetate

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	96.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.40%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.08%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.06%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.50%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.36%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.21%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.18%	96.95%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	82.91%	97.88%
CHEMBL4208	P20618	Proteasome component C5	82.84%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.76%	95.56%

Plants that contains it

• Thymus camphoratus

Cross-Links

• PubChem: 596380
• LOTUS: LTS0196560
• wikiData: Q82917904