4-(3,4-Dimethoxyphenyl)but-3-enyl acetate

Details

• Internal ID: 2a2a6f2d-662f-4215-81ce-68b948697c56
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: 4-(3,4-dimethoxyphenyl)but-3-enyl acetate
• SMILES (Canonical): CC(=O)OCCC=CC1=CC(=C(C=C1)OC)OC
• SMILES (Isomeric): CC(=O)OCCC=CC1=CC(=C(C=C1)OC)OC
• InChI: InChI=1S/C14H18O4/c1-11(15)18-9-5-4-6-12-7-8-13(16-2)14(10-12)17-3/h4,6-8,10H,5,9H2,1-3H3
• InChI Key: LTWAPTPDRUNVGD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₄
• Molecular Weight: 250.29 g/mol
• Exact Mass: 250.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.77%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.22%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.47%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.51%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.33%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.10%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.64%	95.56%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.17%	89.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.38%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.05%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.80%	89.62%
CHEMBL4208	P20618	Proteasome component C5	80.53%	90.00%
CHEMBL2581	P07339	Cathepsin D	80.15%	98.95%

Plants that contains it

• Zingiber montanum

Cross-Links

• PubChem: 68905284
• LOTUS: LTS0075492
• wikiData: Q105351207