Methyl 3-(6-methoxy-1-benzofuran-5-yl)propanoate

Details

• Internal ID: 47c01b73-9756-4c96-8f65-b72ad7c00b31
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: methyl 3-(6-methoxy-1-benzofuran-5-yl)propanoate
• SMILES (Canonical): COC1=C(C=C2C=COC2=C1)CCC(=O)OC
• SMILES (Isomeric): COC1=C(C=C2C=COC2=C1)CCC(=O)OC
• InChI: InChI=1S/C13H14O4/c1-15-11-8-12-10(5-6-17-12)7-9(11)3-4-13(14)16-2/h5-8H,3-4H2,1-2H3
• InChI Key: AEFVITZAYCULNV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 48.70 Ų
• XlogP: 2.40

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.59%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.49%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.57%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.14%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.05%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.86%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.03%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	83.59%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	83.20%	94.73%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.14%	89.62%

Plants that contains it

• Zanthoxylum flavum

Cross-Links

• PubChem: 162907477
• LOTUS: LTS0212727
• wikiData: Q104910055