Dihydroechinofuran

Details

• Internal ID: 9364ba63-befd-4d4b-974c-5845632df0ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[4-(4-methylpent-3-enyl)-2,5-dihydrofuran-2-yl]cyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CC(=CCCC1=CC(OC1)C2=CC(=O)C=CC2=O)C
• SMILES (Isomeric): CC(=CCCC1=CC(OC1)C2=CC(=O)C=CC2=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/h4,6-9,16H,3,5,10H2,1-2H3
• InChI Key: MQVIMAJNAQWVSP-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): 43.40 Ų
• XlogP: 1.90

Synonyms

• CHEBI:81531
• C18134
• Q27155447
• 2-[4-(4-methylpent-3-enyl)-2,5-dihydrofuran-2-yl]cyclohexa-2,5-diene-1,4-dione

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	96.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.37%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	88.97%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.90%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.13%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.19%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.37%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.20%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.97%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.69%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.63%	86.33%

Plants that contains it

• Lithospermum erythrorhizon

Cross-Links

• PubChem: 13850222
• LOTUS: LTS0083763
• wikiData: Q27155447