Dillapional

Details

• Internal ID: 73f28669-e6b8-400e-a447-26238ce5d2f2
• Taxonomy: Phenylpropanoids and polyketides > Cinnamaldehydes
• IUPAC Name: (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-enal
• SMILES (Canonical): COC1=C(C2=C(C=C1C=CC=O)OCO2)OC
• SMILES (Isomeric): COC1=C(C2=C(C=C1/C=C/C=O)OCO2)OC
• InChI: InChI=1S/C12H12O5/c1-14-10-8(4-3-5-13)6-9-11(12(10)15-2)17-7-16-9/h3-6H,7H2,1-2H3/b4-3+
• InChI Key: UQBPCDWQJZVCPU-ONEGZZNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 1.60

Synonyms

• 38971-74-3
• NSC369504
• NSC 369504
• (E)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)prop-2-enal
• SCHEMBL7191379
• CHEMBL1983011
• DTXSID50420032
• CHEBI:172477
• NSC-369504
• (E)-3-(6,7-Dimethoxy-1,3-benzodioxol-5-yl)-2-propenal

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.46%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.63%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.04%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.49%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	88.32%	80.96%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.32%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	88.24%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.18%	96.09%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	83.85%	82.67%
CHEMBL4208	P20618	Proteasome component C5	83.62%	90.00%

Plants that contains it

• Foeniculum vulgare
• Piper hispidum

Cross-Links

• PubChem: 5458880
• LOTUS: LTS0121039
• wikiData: Q82231285