Ascosalipyrone

Details

• Internal ID: 6b4432f9-68ee-4ab3-8162-5d315c6a4a69
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(4-methyl-3-oxohexan-2-yl)pyran-2-one
• SMILES (Canonical): CCC(C)C(=O)C(C)C1=CC(=C(C(=O)O1)C)O
• SMILES (Isomeric): CCC(C)C(=O)C(C)C1=CC(=C(C(=O)O1)C)O
• InChI: InChI=1S/C13H18O4/c1-5-7(2)12(15)9(4)11-6-10(14)8(3)13(16)17-11/h6-7,9,14H,5H2,1-4H3
• InChI Key: VVRGKRUUYORUTO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.10

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	96.66%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.16%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.19%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	90.40%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.89%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.08%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.94%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.36%	96.95%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.24%	90.93%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.99%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54687513
• LOTUS: LTS0086407
• wikiData: Q77625393