Pestalolide

Details

• Internal ID: 34b5534f-6f30-40ba-93df-575b3672960a
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-heptyl-4-methyl-2H-furan-5-one
• SMILES (Canonical): CCCCCCCC1=C(C(=O)OC1)C
• SMILES (Isomeric): CCCCCCCC1=C(C(=O)OC1)C
• InChI: InChI=1S/C12H20O2/c1-3-4-5-6-7-8-11-9-14-12(13)10(11)2/h3-9H2,1-2H3
• InChI Key: UDWRSXHCHSNSFR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.60

Synonyms

• 3-heptyl-4-methyl-2H-furan-5-one
• RefChem:171966
• CHEBI:202152
• 3-heptyl-4-methyl-2H-uran-5-one

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	99.06%	89.63%
CHEMBL2581	P07339	Cathepsin D	96.97%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.69%	92.08%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	89.69%	85.94%
CHEMBL1907	P15144	Aminopeptidase N	88.26%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	88.10%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	85.36%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.88%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.77%	96.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.72%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.95%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Rhizophora apiculata

Cross-Links

• PubChem: 57342266
• LOTUS: LTS0099774
• wikiData: Q77369482