2-Propenal, 3-(4-hydroxy-3,5-dimethoxyphenyl)-

Details

• Internal ID: 227242fa-d9be-4fc7-ba0c-24520de07824
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC=O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C=CC=O
• InChI: InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3
• InChI Key: CDICDSOGTRCHMG-UHFFFAOYSA-N
• Popularity: 66 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.40

Synonyms

• 87345-53-7
• 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal
• CDICDSOGTRCHMG-UHFFFAOYSA-N
• DTXSID201016569
• 3,5-dimethoxy-4 hydroxycinnamaldehyde
• FT-0714545
• Q2288772

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	95.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.95%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.51%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.67%	86.33%
CHEMBL3194	P02766	Transthyretin	88.02%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	84.48%	98.11%
CHEMBL4208	P20618	Proteasome component C5	81.17%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.63%	89.00%

Plants that contains it

• Ananas comosus
• Cirsium helenioides
• Codonopsis cordifolioidea
• Daphne feddei
• Duhaldea cappa
• Hibiscus taiwanensis
• Ilex rotunda
• Machilus zuihoensis
• Magnolia officinalis
• Mikania microptera
• Phyllostachys edulis
• Platycarya strobilacea
• Populus euphratica
• Wikstroemia canescens
• Zanthoxylum ailanthoides
• Zanthoxylum simulans

Cross-Links

• PubChem: 119216
• LOTUS: LTS0069561
• wikiData: Q2288772