3-(4-Hydroxyphenyl)prop-2-enal

Details

• Internal ID: 95dc7e36-7903-46c6-bdb3-d3d80de8dfb0
• Taxonomy: Phenylpropanoids and polyketides > Cinnamaldehydes
• IUPAC Name: 3-(4-hydroxyphenyl)prop-2-enal
• SMILES (Canonical): C1=CC(=CC=C1C=CC=O)O
• SMILES (Isomeric): C1=CC(=CC=C1C=CC=O)O
• InChI: InChI=1S/C9H8O2/c10-7-1-2-8-3-5-9(11)6-4-8/h1-7,11H
• InChI Key: CJXMVKYNVIGQBS-UHFFFAOYSA-N
• Popularity: 38 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₈O₂
• Molecular Weight: 148.16 g/mol
• Exact Mass: 148.052429494 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.80

Synonyms

• 2-Propenal, 3-(4-hydroxyphenyl)-
• p-hydroxylcinnamaldehyde
• Spectrum2_001963
• SPBio_002085
• CHEBI:181650
• DTXSID201313650
• AKOS017404930

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.45%	91.11%
CHEMBL3194	P02766	Transthyretin	89.89%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	88.75%	98.35%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.45%	91.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.17%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.44%	90.00%

Plants that contains it

• Alpinia galanga
• Aralia bipinnata
• Broussonetia papyrifera
• Carya cathayensis
• Chamaecyparis formosensis
• Cucurbita maxima
• Sarcophyte sanguinea
• Spiraea formosana
• Zanthoxylum ailanthoides

Cross-Links

• PubChem: 440733
• LOTUS: LTS0148306
• wikiData: Q104961846