(E)-N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide

Details

• Internal ID: fb351699-3f9d-4350-a3aa-f31aa904e274
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: (E)-N-methyl-N-(2-methylsulfanylacetyl)-3-phenylprop-2-enamide
• SMILES (Canonical): CN(C(=O)CSC)C(=O)C=CC1=CC=CC=C1
• SMILES (Isomeric): CN(C(=O)CSC)C(=O)/C=C/C1=CC=CC=C1
• InChI: InChI=1S/C13H15NO2S/c1-14(13(16)10-17-2)12(15)9-8-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3/b9-8+
• InChI Key: DUAHAAQSQOKADM-CMDGGOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅NO₂S
• Molecular Weight: 249.33 g/mol
• Exact Mass: 249.08234989 g/mol
• Topological Polar Surface Area (TPSA): 62.70 Ų
• XlogP: 2.20

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
CHEMBL4040	P28482	MAP kinase ERK2	96.34%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	93.97%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.71%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.46%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.97%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.52%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.87%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.75%	91.11%
CHEMBL5028	O14672	ADAM10	81.63%	97.50%

Plants that contains it

• Glycosmis chlorosperma

Cross-Links

• PubChem: 10444760
• LOTUS: LTS0157851
• wikiData: Q104989121