3,5-Dimethyl-6-(pent-3-en-1-yl)benzofuran-7-ol

Details

• Internal ID: d482089f-dc06-455d-bf86-8b9569d204cb
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 3,5-dimethyl-6-[(E)-pent-3-enyl]-1-benzofuran-7-ol
• SMILES (Canonical): CC=CCCC1=C(C2=C(C=C1C)C(=CO2)C)O
• SMILES (Isomeric): C/C=C/CCC1=C(C2=C(C=C1C)C(=CO2)C)O
• InChI: InChI=1S/C15H18O2/c1-4-5-6-7-12-10(2)8-13-11(3)9-17-15(13)14(12)16/h4-5,8-9,16H,6-7H2,1-3H3/b5-4+
• InChI Key: YUHGYYHCMKCXAZ-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 4.30

Synonyms

• 3,5-Dimethyl-6-(pent-3-en-1-yl)benzofuran-7-ol

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	97.80%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.24%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.70%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.80%	89.34%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 10421381
• LOTUS: LTS0147318
• wikiData: Q105362907