6-But-2-en-2-yl-4-methoxypyran-2-one

Details

• Internal ID: 4249d03a-b8e2-49ff-b95a-0bf8aaf609b2
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-but-2-en-2-yl-4-methoxypyran-2-one
• SMILES (Canonical): CC=C(C)C1=CC(=CC(=O)O1)OC
• SMILES (Isomeric): CC=C(C)C1=CC(=CC(=O)O1)OC
• InChI: InChI=1S/C10H12O3/c1-4-7(2)9-5-8(12-3)6-10(11)13-9/h4-6H,1-3H3
• InChI Key: HOXZLCMLRLXRIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.20 g/mol
• Exact Mass: 180.078644241 g/mol
• Topological Polar Surface Area (TPSA): 35.50 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.62%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.63%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.93%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.06%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.50%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.17%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.55%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.45%	95.50%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.61%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.43%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.08%	90.00%

Plants that contains it

• Rhizophora mucronata

Cross-Links

• PubChem: 72739884
• LOTUS: LTS0077079
• wikiData: Q104168069