3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one

Details

• Internal ID: 4902d5b1-643a-4d41-a35e-1961a6d0d547
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
• SMILES (Canonical): CC(=CC=CC1=CC(=O)OC1)C
• SMILES (Isomeric): CC(=C/C=C/C1=CC(=O)OC1)C
• InChI: InChI=1S/C10H12O2/c1-8(2)4-3-5-9-6-10(11)12-7-9/h3-6H,7H2,1-2H3/b5-3+
• InChI Key: WTMZLLJMAPNMPS-HWKANZROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.20 g/mol
• Exact Mass: 164.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.00

Synonyms

• (E)-4-(4-Methyl-1,3-pentadienyl)-2(5H)-furanone

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	93.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.75%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.52%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.92%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.77%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.41%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.47%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.26%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.20%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.94%	96.00%

Plants that contains it

• Packera clevelandii

Cross-Links

• PubChem: 10986587
• LOTUS: LTS0213900
• wikiData: Q105312656