Violapyrone A

Details

• Internal ID: 007e33aa-98ac-4739-a4e3-c6bcb9e4a628
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(4-methylpentyl)pyran-2-one
• SMILES (Canonical): CC1=C(C=C(OC1=O)CCCC(C)C)O
• SMILES (Isomeric): CC1=C(C=C(OC1=O)CCCC(C)C)O
• InChI: InChI=1S/C12H18O3/c1-8(2)5-4-6-10-7-11(13)9(3)12(14)15-10/h7-8,13H,4-6H2,1-3H3
• InChI Key: PWPBTWIUAZEBGE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 3.00

Synonyms

• CHEMBL3087381

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	96.89%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.52%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.78%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.04%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.39%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.67%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	83.66%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.41%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.40%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.72%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	81.32%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72947654
• LOTUS: LTS0090894
• wikiData: Q77561236