2-methyl-4-tetradec-1-enyl-2H-furan-5-one

Details

• Internal ID: 9ffbc1a7-8075-451f-a2dd-f55d23122a50
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-methyl-4-tetradec-1-enyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCCCC=CC1=CC(OC1=O)C
• SMILES (Isomeric): CCCCCCCCCCCCC=CC1=CC(OC1=O)C
• InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-17(2)21-19(18)20/h14-17H,3-13H2,1-2H3
• InChI Key: OWNIRRPVQFRFNQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.50

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
CHEMBL230	P35354	Cyclooxygenase-2	94.88%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.82%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.09%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.21%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.07%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.83%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.92%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.81%	97.25%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.11%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.03%	96.09%

Plants that contains it

• Lindera glauca

Cross-Links

• PubChem: 85957551
• LOTUS: LTS0182157
• wikiData: Q105202148