(2R)-5-methyl-2-octylfuran-3-one

Details

• Internal ID: bd007f31-89b3-4d7e-b022-2cfca356f536
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (2R)-5-methyl-2-octylfuran-3-one
• SMILES (Canonical): CCCCCCCCC1C(=O)C=C(O1)C
• SMILES (Isomeric): CCCCCCCC[C@@H]1C(=O)C=C(O1)C
• InChI: InChI=1S/C13H22O2/c1-3-4-5-6-7-8-9-13-12(14)10-11(2)15-13/h10,13H,3-9H2,1-2H3/t13-/m1/s1
• InChI Key: ZLLDSWALGJWTSW-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.40

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	96.15%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.35%	94.73%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.80%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.62%	92.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	86.11%	94.80%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.91%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.08%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.03%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	81.87%	97.79%

Plants that contains it

• Allium fistulosum

Cross-Links

• PubChem: 162966106
• LOTUS: LTS0223326
• wikiData: Q105378959