Methyl 4-(7-hydroxy-2-oxochromen-3-yl)-2-methylbut-2-enoate

Details

• Internal ID: b22a35f3-978d-4143-8567-61f8ee545312
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: methyl 4-(7-hydroxy-2-oxochromen-3-yl)-2-methylbut-2-enoate
• SMILES (Canonical): CC(=CCC1=CC2=C(C=C(C=C2)O)OC1=O)C(=O)OC
• SMILES (Isomeric): CC(=CCC1=CC2=C(C=C(C=C2)O)OC1=O)C(=O)OC
• InChI: InChI=1S/C15H14O5/c1-9(14(17)19-2)3-4-11-7-10-5-6-12(16)8-13(10)20-15(11)18/h3,5-8,16H,4H2,1-2H3
• InChI Key: HGGHSLWURIOHDI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.49%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.76%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.87%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.65%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.12%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.63%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.55%	85.00%
CHEMBL4208	P20618	Proteasome component C5	83.10%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.70%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%
CHEMBL3959	P16083	Quinone reductase 2	80.36%	89.49%

Plants that contains it

• Phebalium clavatum

Cross-Links

• PubChem: 85405515
• LOTUS: LTS0121813
• wikiData: Q105027730