3-Methyl-2-buten-1-yl cinnamate

Details

• Internal ID: 2da93c8c-5b6c-473a-818f-4572bbda965f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters
• IUPAC Name: 3-methylbut-2-enyl (E)-3-phenylprop-2-enoate
• SMILES (Canonical): CC(=CCOC(=O)C=CC1=CC=CC=C1)C
• SMILES (Isomeric): CC(=CCOC(=O)/C=C/C1=CC=CC=C1)C
• InChI: InChI=1S/C14H16O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3/b9-8+
• InChI Key: YEGFVCPUCLRIRL-CMDGGOBGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₂
• Molecular Weight: 216.27 g/mol
• Exact Mass: 216.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.80

Synonyms

• 3-Methyl-2-buten- 1-yl cinnamate

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.82%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	96.14%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.02%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.05%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.66%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	86.67%	94.73%
CHEMBL5028	O14672	ADAM10	83.43%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.16%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.96%	95.50%

Plants that contains it

• Pandanus tectorius

Cross-Links

• PubChem: 72550259
• LOTUS: LTS0137103
• wikiData: Q105347220