3-Phenylprop-2-enyl acetate

Details

• Internal ID: caee243e-0eee-48a6-a929-47e3db52409c
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-phenylprop-2-enyl acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC=CC=C1
• SMILES (Isomeric): CC(=O)OCC=CC1=CC=CC=C1
• InChI: InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
• InChI Key: WJSDHUCWMSHDCR-UHFFFAOYSA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₂
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.30

Synonyms

• 3-phenylprop-2-enyl acetate
• MFCD00008722
• (Acetoxymethyl)styrene
• (E)-3-Phenylallyl Acetate
• CHEMBL3185011
• acetic acid 3-phenyl-allyl ester
• AKOS032455783
• NCGC00248267-01
• SY033240
• SY112956
• FT-0623840

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.82%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.71%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.34%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.63%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.93%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.75%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.03%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.97%	99.17%
CHEMBL5028	O14672	ADAM10	81.50%	97.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.82%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.80%	95.50%

Plants that contains it

• Bidens graveolens
• Cinnamomum burmanni
• Cinnamomum osmophloeum
• Cinnamomum verum
• Coreopsis woytkowskii
• Cucumis melo
• Illicium verum
• Litchi chinensis
• Nicotiana langsdorffii
• Pandanus tectorius
• Rhodiola rosea

Cross-Links

• PubChem: 7660
• LOTUS: LTS0061721
• wikiData: Q61734302