Nocapyrone E

Details

• Internal ID: 6f3f5f95-aaac-4c88-aebe-a0f3709f6ff5
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 3-ethyl-6-[(E)-pent-2-en-2-yl]pyran-2-one
• SMILES (Canonical): CCC=C(C)C1=CC=C(C(=O)O1)CC
• SMILES (Isomeric): CC/C=C(\C)/C1=CC=C(C(=O)O1)CC
• InChI: InChI=1S/C12H16O2/c1-4-6-9(3)11-8-7-10(5-2)12(13)14-11/h6-8H,4-5H2,1-3H3/b9-6+
• InChI Key: MHYXYBIZEFPTAE-RMKNXTFCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₂
• Molecular Weight: 192.25 g/mol
• Exact Mass: 192.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70

Synonyms

• CHEBI:69705
• CHEMBL1835443
• Q27138047

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	96.15%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.28%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.12%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.99%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.08%	89.34%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	80.76%	83.57%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.58%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 53345949
• LOTUS: LTS0078903
• wikiData: Q27138047