Senglutinosin

Details

• Internal ID: b708aebd-69cc-4d58-aefe-ceb8980f2510
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes
• IUPAC Name: [2-[(2,3-dimethylphenyl)methyl]-4-methylfuran-3-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=C(OC=C1C)CC2=CC=CC(=C2C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OCC1=C(OC=C1C)CC2=CC=CC(=C2C)C
• InChI: InChI=1S/C20H24O3/c1-6-13(2)20(21)23-12-18-15(4)11-22-19(18)10-17-9-7-8-14(3)16(17)5/h6-9,11H,10,12H2,1-5H3/b13-6-
• InChI Key: KPKYGFYBRSEOLB-MLPAPPSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.90

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
CHEMBL3401	O75469	Pregnane X receptor	95.54%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.72%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.31%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.06%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%

Plants that contains it

• Senecio glutinosus

Cross-Links

• PubChem: 15627956
• LOTUS: LTS0261506
• wikiData: Q105144265