7-Methoxy-3,5-dimethyl-6-(pent-3-en-1-yl)benzofuran

Details

• Internal ID: 5bb213a8-5260-4e83-9801-7eb5e0a05aad
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 7-methoxy-3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran
• SMILES (Canonical): CC=CCCC1=C(C2=C(C=C1C)C(=CO2)C)OC
• SMILES (Isomeric): C/C=C/CCC1=C(C2=C(C=C1C)C(=CO2)C)OC
• InChI: InChI=1S/C16H20O2/c1-5-6-7-8-13-11(2)9-14-12(3)10-18-16(14)15(13)17-4/h5-6,9-10H,7-8H2,1-4H3/b6-5+
• InChI Key: XQCXEGXEIQGTSU-AATRIKPKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₂
• Molecular Weight: 244.33 g/mol
• Exact Mass: 244.146329876 g/mol
• Topological Polar Surface Area (TPSA): 22.40 Ų
• XlogP: 4.60

Synonyms

• 7-Methoxy-3,5-dimethyl-6-(pent-3-en-1-yl)benzofuran

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	97.24%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.66%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.63%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.47%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.47%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	84.68%	93.31%
CHEMBL4302	P08183	P-glycoprotein 1	84.17%	92.98%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.40%	94.03%
CHEMBL2581	P07339	Cathepsin D	81.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.09%	95.56%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 10037474
• LOTUS: LTS0200945
• wikiData: Q105339624