3-(3,4,5-Trimethoxyphenyl)prop-2-enyl 2-methylbut-2-enoate

Details

• Internal ID: 3d25deed-8b63-4cee-b3ce-38cad46f76c0
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3-(3,4,5-trimethoxyphenyl)prop-2-enyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=CC1=CC(=C(C(=C1)OC)OC)OC
• SMILES (Isomeric): CC=C(C)C(=O)OCC=CC1=CC(=C(C(=C1)OC)OC)OC
• InChI: InChI=1S/C17H22O5/c1-6-12(2)17(18)22-9-7-8-13-10-14(19-3)16(21-5)15(11-13)20-4/h6-8,10-11H,9H2,1-5H3
• InChI Key: RCHYRDLYWQUNHQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₅
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14672380 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.40

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	96.40%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.35%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.49%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.16%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.10%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.92%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.59%	97.21%
CHEMBL3401	O75469	Pregnane X receptor	83.28%	94.73%
CHEMBL2535	P11166	Glucose transporter	82.11%	98.75%

Plants that contains it

• Ligularia veitchiana

Cross-Links

• PubChem: 74941947
• LOTUS: LTS0131001
• wikiData: Q105233639