(E)-3-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-2-enal

Details

• Internal ID: b78eaf65-2c49-4781-97bb-9243100a7b06
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: (E)-3-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-2-enal
• SMILES (Canonical): CC(=C(C)C1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
• SMILES (Isomeric): C/C(=C(/C)\C1=C(C=CC2=C1OC(=O)C=C2)OC)/C=O
• InChI: InChI=1S/C15H14O4/c1-9(8-16)10(2)14-12(18-3)6-4-11-5-7-13(17)19-15(11)14/h4-8H,1-3H3/b10-9+
• InChI Key: JSPFGMUFGCFXKI-MDZDMXLPSA-N
• Popularity: 0 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

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	86.40%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.16%	85.30%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.76%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.49%	91.11%

Plants that contains it

• Micromelum minutum
• Murraya paniculata

Cross-Links

• PubChem: 14655263
• LOTUS: LTS0218555
• wikiData: Q105134500