2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one

Details

• Internal ID: 9ddbe12d-4347-4d01-8f9f-c32c78f4fdbb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
• SMILES (Canonical): C1C=CC(=O)OC1C=CC2=CC=CC=C2
• SMILES (Isomeric): C1C=CC(=O)OC1/C=C/C2=CC=CC=C2
• InChI: InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+
• InChI Key: RLGHFVLWYYVMQZ-MDZDMXLPSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.90

Synonyms

• SMR000156256
• NSC104956
• Rac-Goniothalamin
• (R,S)-Goniothalamin
• 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
• MEGxp0_002057
• CHEMBL1170485
• ACon0_001424
• BDBM47423
• cid_5317826
• HMS2212H06
• NCGC00247605-01
• 2-[(E)-styryl]-2,3-dihydropyran-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293299	Q03164	Histone-lysine N-methyltransferase MLL	6309.6 nM	Potency	via CMAUP
CHEMBL5514	P42858	Huntingtin	10000 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	31622.8 nM	Potency	via CMAUP
CHEMBL1293235	P02545	Prelamin-A/C	3548.1 nM	Potency	via CMAUP
CHEMBL1293294	P51151	Ras-related protein Rab-9A	2238.7 nM	Potency	via CMAUP
CHEMBL2971	O60674	Tyrosine-protein kinase JAK2	8516 nM	IC50	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.90%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.43%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.03%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.36%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.18%	96.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.96%	94.23%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.94%	96.25%

Plants that contains it

• Goniothalamus leiocarpus

Cross-Links

• PubChem: 5317826
• NPASS: NPC324835
• ChEMBL: CHEMBL1170485