7-Isopentyloxycoumarin

Details

• Internal ID: 5b4f6908-e224-4229-9679-8b39cc20407e
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-(3-methylbutoxy)chromen-2-one
• SMILES (Canonical): CC(C)CCOC1=CC2=C(C=C1)C=CC(=O)O2
• SMILES (Isomeric): CC(C)CCOC1=CC2=C(C=C1)C=CC(=O)O2
• InChI: InChI=1S/C14H16O3/c1-10(2)7-8-16-12-5-3-11-4-6-14(15)17-13(11)9-12/h3-6,9-10H,7-8H2,1-2H3
• InChI Key: MIERKMYAZQXRBE-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60

Synonyms

• CHEMBL4211130
• SCHEMBL14329520

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	95.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.24%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.09%	94.00%
CHEMBL2039	P27338	Monoamine oxidase B	93.75%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	92.78%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.06%	99.17%
CHEMBL1907	P15144	Aminopeptidase N	91.04%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.88%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.71%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.54%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.84%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.48%	94.45%

Plants that contains it

• Heracleum dissectum

Cross-Links

• PubChem: 13889368
• LOTUS: LTS0119173
• wikiData: Q105164599