(2R)-4-decyl-3-hydroxy-2-methyl-2H-furan-5-one

Details

• Internal ID: 8a3675e2-e095-4ba0-90db-4ad7a4dd361a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Annonaceous acetogenins
• IUPAC Name: (2R)-4-decyl-3-hydroxy-2-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCCCCC1=C(C(OC1=O)C)O
• SMILES (Isomeric): CCCCCCCCCCC1=C([C@H](OC1=O)C)O
• InChI: InChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-10-11-13-14(16)12(2)18-15(13)17/h12,16H,3-11H2,1-2H3/t12-/m1/s1
• InChI Key: IQOUMOYDTBQVJI-GFCCVEGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₆O₃
• Molecular Weight: 254.36 g/mol
• Exact Mass: 254.18819469 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.10

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
CHEMBL2581	P07339	Cathepsin D	95.46%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.96%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL299	P17252	Protein kinase C alpha	86.62%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.59%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.25%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.29%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.39%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.89%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.22%	86.33%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 162963969
• LOTUS: LTS0180049
• wikiData: Q105293047