1'-Acetoxychavicol acetate

Details

• Internal ID: d5bc362d-cd34-487b-9851-ba2277963020
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC=C(C=C1)C(C=C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C
• InChI: InChI=1S/C13H14O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h4-8,13H,1H2,2-3H3/t13-/m0/s1
• InChI Key: JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
• Popularity: 88 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.20

Synonyms

• 52946-22-2
• 1'-Acetoxychavicol
• [4-[(1S)-1-acetyloxyprop-2-enyl]phenyl] acetate
• (1S)-1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
• CHEBI:469
• UNII-SQV3080A20
• 1'S-1'-Acetoxychavicol acetate
• SQV3080A20
• (alphaS)-4-(Acetyloxy)-alpha-ethenylbenzenemethanol
• Benzenemethanol, 4-(acetyloxy)-alpha-ethenyl-, acetate, (S)-
• ACETOXYCHAVICOL ACETATE, D/L-1''-
• CCRIS 7708
• Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, 1-acetate, (.alpha.S)-
• Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, acetate, (.alpha.S)-
• 1'-Acethoxychavicol
• 1-[4-(acetyloxy)phenyl]prop-2-en-1-yl acetate
• D0I0BV
• 1/'-Acetoxychavicol acetate
• CHEMBL323727
• GTPL6298
• GALANGAL ACETATE, (S)-
• SCHEMBL17454871
• (S)-1'-Acetoxychavicol Acetate
• DTXSID80967420
• GALANGAL ACETATE, (-)-
• JAMQIUWGGBSIKZ-ZDUSSCGKSA-N
• (S)-4-(1-Acetoxyallyl)phenyl acetate
• PD046214
• (1'S)-1'-ACETOXYCHAVICOL ACETATE
• [4-[(1S)-1-acetoxyallyl]phenyl] acetate
• 1'-ACETOXYCHAVICOL ACETATE, (-)-
• EN300-27114805
• Q27070798
• Z2737403435
• Benzenemethanol, 4-(acetyloxy)-.alpha.-ethenyl-, acetate, (S)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.30%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.99%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.13%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	83.83%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL4208	P20618	Proteasome component C5	82.69%	90.00%

Plants that contains it

• Alpinia conchigera
• Alpinia galanga

Cross-Links

• PubChem: 119104
• NPASS: NPC88868
• ChEMBL: CHEMBL323727
• LOTUS: LTS0153905
• wikiData: Q27070798