Coniferyl acetate

Details

• Internal ID: 1581f007-74b2-4bde-9b46-16f8854642bb
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CC(=O)OC/C=C/C1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C12H14O4/c1-9(13)16-7-3-4-10-5-6-11(14)12(8-10)15-2/h3-6,8,14H,7H2,1-2H3/b4-3+
• InChI Key: XLZFUNZRKIQHOL-ONEGZZNKSA-N
• Popularity: 34 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.00

Synonyms

• coniferyl-9-O-acetate
• 94930-81-1
• (E)-3-(4-Hydroxy-3-methoxyphenyl)allyl acetate
• Phenol, 4-[3-(acetyloxy)-1-propenyl]-2-methoxy-
• (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl acetate
• 79440-81-6
• (E)-coniferyl acetate
• CHEBI:47905
• XLZFUNZRKIQHOL-ONEGZZNKSA-N
• DTXSID901220230
• C20225
• Q27120847
• [(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] acetate
• 4-[(1E)-3-(Acetyloxy)-1-propen-1-yl]-2-methoxyphenol

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	98.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.75%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.47%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL3194	P02766	Transthyretin	89.45%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	87.85%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.79%	89.62%
CHEMBL4208	P20618	Proteasome component C5	83.82%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.57%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.70%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	81.55%	94.73%

Plants that contains it

• Alpinia galanga
• Olearia teretifolia

Cross-Links

• PubChem: 12835430
• LOTUS: LTS0094480
• wikiData: Q27120847