2-(4-Hydroxyphenyl)Ethyl 4-Methoxybenzoate

Details

• Internal ID: 241acf89-7262-460e-80ce-698a9b44f0a4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > P-methoxybenzoic acids and derivatives
• IUPAC Name: 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
• SMILES (Canonical): COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
• SMILES (Isomeric): COC1=CC=C(C=C1)C(=O)OCCC2=CC=C(C=C2)O
• InChI: InChI=1S/C16H16O4/c1-19-15-8-4-13(5-9-15)16(18)20-11-10-12-2-6-14(17)7-3-12/h2-9,17H,10-11H2,1H3
• InChI Key: DSMAYKYXHOGICG-UHFFFAOYSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.60

Synonyms

• p-hydroxyphenethyl anisate
• 4-Hydroxyphenethyl 4-methoxybenzoate
• 2-(4-hydroxyphenyl)ethyl 4-methoxybenzoate
• 4-Hydroxyphenethylanisate
• MLS000574897
• 2-(4-Hydroxyphenyl)ethyl-methoxybenzoate
• SMR000156229
• 4-methoxybenzoic acid 2-(4-hydroxyphenyl)ethyl ester
• Hydroxyphenethylanisate, 4-
• p-Hydroxyphenethylanistate
• p-Hydroxy-phenethylanisate
• CHEMBL1078244
• BDBM69035
• Benzoic acid, 4-methoxy-, 2-(4-hydroxyphenyl)ethyl ester
• DTXSID70563192
• CHEBI:116332
• cid_14704104
• HMS2227C12
• HMS3334C21
• 4-Hydroxyphenethyl4-methoxybenzoate
• HY-N2269
• MFCD28964243
• AKOS030530371
• CS-0019598
• FT-0775884
• Q27199214

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293224	P10636	Microtubule-associated protein tau	8912.5 nM	Potency	via CMAUP
CHEMBL1293277	O15118	Niemann-Pick C1 protein	3981.1 nM	Potency	via CMAUP
CHEMBL1293294	P51151	Ras-related protein Rab-9A	4466.8 nM	Potency	via CMAUP
CHEMBL1293232	Q16637	Survival motor neuron protein	354.8 nM; 354.8 nM	Potency; Potency	via Super-PRED; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.50%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.37%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.78%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.90%	94.00%
CHEMBL2581	P07339	Cathepsin D	87.94%	98.95%
CHEMBL2535	P11166	Glucose transporter	87.10%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.21%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.62%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.11%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.68%	95.89%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.74%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.46%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.34%	93.99%

Plants that contains it

• Euphorbia micractina
• Hansenia forbesii
• Hansenia weberbaueriana
• Rhodiola rosea

Cross-Links

• PubChem: 14704104
• NPASS: NPC2596
• ChEMBL: CHEMBL1078244
• LOTUS: LTS0271293
• wikiData: Q27199214