3-(3,4,5-Trimethoxyphenyl)propanoic acid

Details

• Internal ID: a89c50f9-d219-48de-add4-b2c3e53168bf
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 3-(3,4,5-trimethoxyphenyl)propanoic acid
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)CCC(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)CCC(=O)O
• InChI: InChI=1S/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14)
• InChI Key: ZCYXGVJUZBKJAI-UHFFFAOYSA-N
• Popularity: 22 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.20

Synonyms

• 3-(3,4,5-Trimethoxyphenyl)propanoic acid
• 3-(3,4,5-Trimethoxyphenyl)propionic acid
• Benzenepropanoic acid, 3,4,5-trimethoxy-
• 3,4,5-trimethoxydihydrocinnamic acid
• 3,4,5-Trimethoxyhydrocinnamic acid
• 3,4,5-Trimethoxyphenylpropionic acid
• CHEBI:583580
• MFCD00002775
• 3,4,5-trimethoxy-benzenepropanoic acid
• 3,4,5-Trimethoxybenzenepropanoic acid
• EINECS 246-706-4
• NSC169988
• NSC 169988
• AI3-38431
• Maybridge1_005958
• Oprea1_083965
• SCHEMBL429622
• CHEMBL484645
• MEGxp0_002067
• ACon1_001226
• HMS558G18
• DTXSID60179842
• CCG-52269
• AKOS000119417
• DS-6653
• HY-W022390
• NSC-169988
• Benzenepropanoic acid,3,4,5-trimethoxy-
• NCGC00169556-01
• 3-(3,4,5-Trimethoxyphenyl)propionicacid
• PD099450
• SY109418
• 3-(3,4,5-trimethoxyphenyl) propionic acid
• CS-0041622
• FT-0613601
• 3-(3,4,5-Trimethoxy-phenyl)-propionic acid
• beta-(3,4,5-Trimethoxy phenyl)propionic acid
• EN300-17346
• 3-(3',4',5'-trimethoxyphenyl)propionic acid
• beta -(3,4,5-Trimethoxy phenyl)propionic acid
• D78077
• .beta.-(3,4,5-Trimethoxy phenyl)propionic acid
• A817683
• 3-(3,4,5-Trimethoxyphenyl)propionic acid, >=98%
• J-015850
• SR-01000641513-1
• BRD-K95734889-001-01-9
• Q27225779
• Z56922108
• NCGC00169556-02!3-(3,4,5-trimethoxyphenyl)propanoic acid
• InChI=1/C12H16O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h6-7H,4-5H2,1-3H3,(H,13,14

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	97.63%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.36%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	93.35%	90.20%
CHEMBL2581	P07339	Cathepsin D	93.19%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.83%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.19%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.55%	91.11%
CHEMBL2535	P11166	Glucose transporter	82.83%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.06%	95.50%
CHEMBL4208	P20618	Proteasome component C5	80.89%	90.00%

Plants that contains it

• Piper crassinervium
• Piper longum
• Piper retrofractum

Cross-Links

• PubChem: 64860
• LOTUS: LTS0219755
• wikiData: Q27225779