6-(1-Hydroxy-3-oxobutyl)-7-methoxycoumarin

Details

• Internal ID: 287ca68a-d2a6-45d3-8c67-f2d64f730f71
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 6-(1-hydroxy-3-oxobutyl)-7-methoxychromen-2-one
• SMILES (Canonical): CC(=O)CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O
• SMILES (Isomeric): CC(=O)CC(C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O
• InChI: InChI=1S/C14H14O5/c1-8(15)5-11(16)10-6-9-3-4-14(17)19-12(9)7-13(10)18-2/h3-4,6-7,11,16H,5H2,1-2H3
• InChI Key: IKTQFLXJWYKGDA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 0.70

Synonyms

• 6-(1-hydroxy-3-oxobutyl)-7-methoxycoumarin
• 6-(1-hydroxy-3-oxobutyl)-7-methoxychromen-2-one
• 6-(1-hydroxy-3-oxobutyl)-7-methoxy-2H-chromen-2-one

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
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.94%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.33%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.11%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.10%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.90%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.43%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.22%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	83.50%	90.20%

Plants that contains it

• Citrus maxima

Cross-Links

• PubChem: 101664569
• LOTUS: LTS0026112
• wikiData: Q105114931