2-[4-(4-Methylpent-3-enyl)furan-2-yl]benzene-1,4-diol

Details

• Internal ID: 46b29935-9891-4e5c-9e8b-5788d263c6ca
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: 2-[4-(4-methylpent-3-enyl)furan-2-yl]benzene-1,4-diol
• SMILES (Canonical): CC(=CCCC1=COC(=C1)C2=C(C=CC(=C2)O)O)C
• SMILES (Isomeric): CC(=CCCC1=COC(=C1)C2=C(C=CC(=C2)O)O)C
• InChI: InChI=1S/C16H18O3/c1-11(2)4-3-5-12-8-16(19-10-12)14-9-13(17)6-7-15(14)18/h4,6-10,17-18H,3,5H2,1-2H3
• InChI Key: XMPRNTVGVZUZRY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₃
• Molecular Weight: 258.31 g/mol
• Exact Mass: 258.125594432 g/mol
• Topological Polar Surface Area (TPSA): 53.60 Ų
• XlogP: 4.20

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	97.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.85%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.20%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.07%	99.15%
CHEMBL4208	P20618	Proteasome component C5	87.92%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.69%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.67%	94.45%
CHEMBL3194	P02766	Transthyretin	83.66%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.76%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.58%	96.09%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 71327567
• LOTUS: LTS0156035
• wikiData: Q104393187