2-Methylbenzofuran-4-carbaldehyde

Details

• Internal ID: 27e13306-8945-4db2-876a-54f74573a69e
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-methyl-1-benzofuran-4-carbaldehyde
• SMILES (Canonical): CC1=CC2=C(C=CC=C2O1)C=O
• SMILES (Isomeric): CC1=CC2=C(C=CC=C2O1)C=O
• InChI: InChI=1S/C10H8O2/c1-7-5-9-8(6-11)3-2-4-10(9)12-7/h2-6H,1H3
• InChI Key: FKJDUAWKFXHUKH-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₂
• Molecular Weight: 160.17 g/mol
• Exact Mass: 160.052429494 g/mol
• Topological Polar Surface Area (TPSA): 30.20 Ų
• XlogP: 2.20

Synonyms

• 2-methylbenzofuran-4-carbaldehyde
• SCHEMBL6681988
• 2-Methylbenzofuran-4-carbaldehyd
• FKJDUAWKFXHUKH-UHFFFAOYSA-N
• 2-Methyl-benzofuran-4-carboxaldehyde
• AKOS006372741

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.99%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.68%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.47%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.89%	86.33%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.58%	94.80%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	87.09%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.48%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.81%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.37%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.22%	93.65%

Plants that contains it

• Habropetalum dawei

Cross-Links

• PubChem: 13170313
• LOTUS: LTS0172947
• wikiData: Q104996641