3-[(2e)-4-Hydroxy-4-methylpent-2-en-1-yl]furan-2(5h)-one

Details

• Internal ID: b6199340-b963-45c0-a5b3-bffdb2c2f0de
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-[(E)-4-hydroxy-4-methylpent-2-enyl]-2H-furan-5-one
• SMILES (Canonical): CC(C)(C=CCC1=CCOC1=O)O
• SMILES (Isomeric): CC(C)(/C=C/CC1=CCOC1=O)O
• InChI: InChI=1S/C10H14O3/c1-10(2,12)6-3-4-8-5-7-13-9(8)11/h3,5-6,12H,4,7H2,1-2H3/b6-3+
• InChI Key: JQLGFJVAPASLOL-ZZXKWVIFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90

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	94.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.58%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.43%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.10%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.42%	90.00%

Plants that contains it

• Sibiraea angustata

Cross-Links

• PubChem: 102170498
• LOTUS: LTS0072321
• wikiData: Q105133527