2-Ethyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one

Details

• Internal ID: db276b3c-9bbf-4a65-a436-900d70d47529
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-ethyl-5-hydroxy-7-methoxychromen-4-one
• SMILES (Canonical): CCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
• SMILES (Isomeric): CCC1=CC(=O)C2=C(C=C(C=C2O1)OC)O
• InChI: InChI=1S/C12H12O4/c1-3-7-4-9(13)12-10(14)5-8(15-2)6-11(12)16-7/h4-6,14H,3H2,1-2H3
• InChI Key: OCZDBBLBUHBUAH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60

Synonyms

• 2-Ethyl-5-hydroxy-7-methoxy-4H-chromen-4-one
• 2-Ethyl-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
• 4h-1-benzopyran-4-one,2-ethyl-5-hydroxy-7-methoxy-
• CHEMBL446501
• DTXSID70450114

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	98.14%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.09%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.97%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.94%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.50%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.11%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.87%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.86%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.03%	93.65%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.50%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.36%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.34%	93.99%
CHEMBL4208	P20618	Proteasome component C5	82.12%	90.00%
CHEMBL3194	P02766	Transthyretin	80.38%	90.71%

Plants that contains it

• Baeckea frutescens

Cross-Links

• PubChem: 10966034
• LOTUS: LTS0053839
• wikiData: Q82269694