Coumurrayin

Details

• Internal ID: a3d36555-3a0f-478f-8ea2-a2f4f64f95e0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
• SMILES (Canonical): CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)C
• InChI: InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5,7-9H,6H2,1-4H3
• InChI Key: CPXPWRXPEOMRNV-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₄
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.12050905 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.80

Synonyms

• 17245-25-9
• 5,7-dimethoxy-8-(3-methylbut-2-enyl)chromen-2-one
• CHEMBL3235998
• 2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-butenyl)- ; Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
• SCHEMBL16341040
• DTXSID30938160
• BDBM50008742
• AKOS032948534
• Coumarin, 5,7-dimethoxy-8-(3-methyl-2-butenyl)-
• 5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one

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
CHEMBL288	Q08499	Phosphodiesterase 4D	6820 nM	IC50	PMID: 24597921

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.07%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.32%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.44%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.43%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.92%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.39%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.57%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.36%	97.21%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.29%	89.62%
CHEMBL2535	P11166	Glucose transporter	81.06%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%

Plants that contains it

• Angelica pubescens
• Angelica ursina
• Hortia longifolia
• Murraya alata
• Murraya paniculata
• Murraya paniculata
• Peucedanum rubricaule
• Seseli sibiricum
• Toddalia asiatica

Cross-Links

• PubChem: 176911
• NPASS: NPC73413
• ChEMBL: CHEMBL3235998
• LOTUS: LTS0122057
• wikiData: Q72461643