Phenethyl tiglate

Details

• Internal ID: ccd2466f-bddd-4104-bbd5-77d3611f36ae
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-phenylethyl (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCCC1=CC=CC=C1
• SMILES (Isomeric): C/C=C(\C)/C(=O)OCCC1=CC=CC=C1
• InChI: InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+
• InChI Key: KVMWYGAYARXPOL-QDEBKDIKSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30

Synonyms

• 55719-85-2
• 2-Phenylethyl tiglate
• Phenylethyl tiglate
• Phenethyl 2-methylcrotonate
• 2-phenylethyl (E)-2-methylbut-2-enoate
• FEMA No. 2870
• FEMA 2870
• 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-
• 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-
• Benzylcarbinyl tiglate
• DTXSID8047684
• Phenyl ethyl tiglate
• NSC-69122
• 121LO7146V
• Phenylethyl-alpha-methylbutenoate
• 2-Phenylethyl trans-2-methylbutenoate
• 2-Phenylethyl trans-2,3-dimethylacrylate
• 2-BUTENOIC ACID, 2-METHYL-, PHENETHYL ESTER
• EINECS 259-774-5
• BRN 2523411
• AI3-05783
• 2-Phenylethyl 2-methyl-2-butenoate, (E)-
• UNII-121LO7146V
• Fema2870
• Phenyl ethyl angelate, 2-
• 1-06-00-00238 (Beilstein Handbook Reference)
• SCHEMBL872900
• SCHEMBL873497
• CHEMBL3560718
• DTXCID6027684
• PHENETHYL TIGLATE [FHFI]
• CHEBI:195940
• KVMWYGAYARXPOL-QDEBKDIKSA-N
• .BETA.-PHENYLETHYL TIGLATE
• NSC69122
• Tox21_302686
• (E)-phenethyl 2-methylbut-2-enoate
• NCGC00256845-01
• 2-phenylethyl (2E)-2-methylbut-2-enoate
• CAS-55719-85-2
• Phenethyl tiglate, >=95%, stabilized, FG
• EN300-23051428
• 2-Butenoic acid,2-methyl-,2-phenylethyl ester,(2E)-
• Q27251355

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	97.04%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.66%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.94%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.47%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.00%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.51%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.49%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.86%	95.50%

Plants that contains it

• Achillea abrotanoides
• Pelargonium vitifolium
• Persicaria hydropiper
• Plumeria rubra

Cross-Links

• PubChem: 5357002
• LOTUS: LTS0116715
• wikiData: Q27251355