3-Acetylaltholactone

Details

• Internal ID: 4ff03095-dfaf-427d-89cd-58d8bc6b18e6
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: [(2R,3R,3aR,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate
• InChI: InChI=1S/C15H14O5/c1-9(16)18-15-13(10-5-3-2-4-6-10)19-11-7-8-12(17)20-14(11)15/h2-8,11,13-15H,1H3/t11-,13+,14+,15+/m0/s1
• InChI Key: PQTDQVRTMJEDLP-ZGKBOVNRSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.40

Synonyms

• CHEMBL2397520
• (+)-3-O-ACETYLALTHOLACTONE
• [(2R,3R,3Ar,7aS)-5-oxo-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-3-yl] acetate

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.94%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.89%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.37%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	89.93%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	87.62%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.25%	99.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.04%	94.62%
CHEMBL5028	O14672	ADAM10	81.25%	97.50%

Plants that contains it

• Goniothalamus aruensis
• Goniothalamus undulatus

Cross-Links

• PubChem: 10355968
• LOTUS: LTS0126863
• wikiData: Q104399435