Methyl 3-(4-hydroxyphenyl)propionate

Details

• Internal ID: 9d665d71-abf3-4955-a7b4-3468056815dc
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 3-(4-hydroxyphenyl)propanoate
• SMILES (Canonical): COC(=O)CCC1=CC=C(C=C1)O
• SMILES (Isomeric): COC(=O)CCC1=CC=C(C=C1)O
• InChI: InChI=1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
• InChI Key: XRAMJHXWXCMGJM-UHFFFAOYSA-N
• Popularity: 65 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00

Synonyms

• 5597-50-2
• Methyl 3-(4-hydroxyphenyl)propanoate
• Benzenepropanoic acid, 4-hydroxy-, methyl ester
• Methyl3-(4-hydroxyphenyl)propionate
• Methyl p-hydroxyhydrocinnamate
• Hydrocinnamic acid, p-hydroxy-, methyl ester
• 3-(4-Hydroxyphenyl)propionic Acid Methyl Ester
• Methyl 3-(p-hydroxyphenyl)propionate
• WAT13AU7XB
• Methyl 4-hydroxyhydrocinnamate
• 4-Hydroxybenzenepropanoic acid methyl ester
• MFCD00071577
• 3-(4-hydroxyphenyl)propanoic acid methyl ester
• methyl 3-[4-hydroxyphenyl)propionate
• UNII-WAT13AU7XB
• Methyl phloretate
• 3-(4'-HYDROXYPHENYL)-PROPIONIC ACID-OME
• AI3-31900
• Phloretic acid methyl ester
• 3-(4-HYDROXY-PHENYL)-PROPIONIC ACID-OME
• SCHEMBL95254
• MLS001075620
• CHEMBL445197
• methyl 4-hydroxybenzenepropanoate
• AMY4025
• DTXSID90204550
• CHEBI:176565
• HMS2269F04
• methyl 3(4-hydroxy phenyl)propionate
• AKOS005216656
• methyl 3-(4-hydroxyphenyl) propionate
• methyl-3-(4-hydroxyphenyl)-propionate
• AC-5143
• CS-W017209
• GS-3165
• 4-hydroxyhydrocinnamic acid methyl ester
• NCGC00247439-01
• SMR000639229
• SY003634
• methyl ester4-hydroxy-benzenepropanoic acid
• FT-0613675
• M2196
• Methyl 3-(4-hydroxyphenyl)propionate, 97%
• METHYL-3-(4-HYDROXYPHENYL)PROPIONATE
• EN300-93776
• 3-(4-hydroxyphenyl) propionic acid methyl ester
• 3-(4-hydroxyphenyl)-propionic acid methyl ester
• 3-(4-Hydroxyphenyl)propionic acid, methyl ester
• 3-(4-Hydroxy-phenyl)-propanoic acid methyl ester
• 3-(4-hydroxy-phenyl)-propionic acid methyl ester
• J-522087
• Propanoic acid, 3-(4-hydroxyphenyl), methyl ester
• Q27292532
• Z796576156
• 5K3
• 875738-58-2
• InChI=1/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H

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	96.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.09%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.43%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	89.77%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.91%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.13%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.83%	90.00%
CHEMBL2535	P11166	Glucose transporter	81.29%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.18%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.00%	95.50%

Plants that contains it

• Asparagus officinalis
• Cestrum parqui
• Piper sarmentosum
• Rhaponticoides africana
• Tragopogon pratensis

Cross-Links

• PubChem: 79706
• LOTUS: LTS0191448
• wikiData: Q27292532