2-(4-Oxo-6-phenylhex-2-enyl)-2,3-dihydropyran-6-one

Details

• Internal ID: d0f3466f-a99d-4706-b55c-2bec1727ce80
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-(4-oxo-6-phenylhex-2-enyl)-2,3-dihydropyran-6-one
• SMILES (Canonical): C1C=CC(=O)OC1CC=CC(=O)CCC2=CC=CC=C2
• SMILES (Isomeric): C1C=CC(=O)OC1CC=CC(=O)CCC2=CC=CC=C2
• InChI: InChI=1S/C17H18O3/c18-15(13-12-14-6-2-1-3-7-14)8-4-9-16-10-5-11-17(19)20-16/h1-8,11,16H,9-10,12-13H2
• InChI Key: IRHVCJVCISOATN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.10

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.31%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.59%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.72%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.94%	98.95%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.66%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.98%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.79%	95.50%

Plants that contains it

• Cryptocarya rugulosa

Cross-Links

• PubChem: 74834977
• LOTUS: LTS0057848
• wikiData: Q105118877