2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal

Details

• Internal ID: 4e31cf47-6624-40d3-ae98-344f67697558
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 2-(7-methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal
• SMILES (Canonical): CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
• SMILES (Isomeric): CC(=C(C=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)C
• InChI: InChI=1S/C15H14O4/c1-9(2)11(8-16)14-12(18-3)6-4-10-5-7-13(17)19-15(10)14/h4-8H,1-3H3
• InChI Key: PBAZKMWQUBDDLZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80

Synonyms

• 53011-72-6
• 2-(7-Methoxy-2-oxochromen-8-yl)-3-methylbut-2-enal
• CHEMBL1098016
• 2-(7-Methoxy-2-oxo-2H-chromen-8-yl)-3-methylbut-2-enal
• 7-Methoxy-alpha-(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde
• DTXSID40201059
• BDBM50428427
• AKOS032948558
• Murralongin, >=95% (LC/MS-ELSD)
• XM163795
• 7-Methoxy--(1-methylethylidene)-2-oxo-2H-1-benzopyran-8-acetaldehyde

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL261	P00915	Carbonic anhydrase I	9110 nM	Ki	PMID: 22892213
CHEMBL3594	Q16790	Carbonic anhydrase IX	8120 nM	Ki	PMID: 22892213
CHEMBL2326	P43166	Carbonic anhydrase VII	8850 nM	Ki	PMID: 22892213
CHEMBL3242	O43570	Carbonic anhydrase XII	7440 nM	Ki	PMID: 22892213
CHEMBL3912	Q8N1Q1	Carbonic anhydrase XIII	8890 nM	Ki	PMID: 22892213

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.42%	94.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.71%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	86.58%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.34%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	85.03%	90.20%

Plants that contains it

• Boenninghausenia albiflora
• Galipea panamensis
• Leionema coxii
• Micromelum minutum
• Murraya alata
• Murraya paniculata
• Murraya paniculata
• Phebalium filifolium
• Rauia resinosa

Cross-Links

• PubChem: 179620
• NPASS: NPC175159
• ChEMBL: CHEMBL1098016
• LOTUS: LTS0059920
• wikiData: Q72493316