5,8-Dimethoxychalepensin

Details

• Internal ID: 7e9281b5-35bb-43f9-b4e1-8f29703043dc
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens > 8-methoxypsoralens
• IUPAC Name: 4,9-dimethoxy-6-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one
• InChI: InChI=1S/C18H18O5/c1-6-18(2,3)12-9-11-13(20-4)10-7-8-22-14(10)16(21-5)15(11)23-17(12)19/h6-9H,1H2,2-5H3
• InChI Key: KHRPPPVMZUBIOV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₅
• Molecular Weight: 314.30 g/mol
• Exact Mass: 314.11542367 g/mol
• Topological Polar Surface Area (TPSA): 57.90 Ų
• XlogP: 4.20

Synonyms

• CHEBI:175031
• DTXSID001138365
• 4,9-dimethoxy-6-(2-methylbut-3-en-2-yl)uro[3,2-g]chromen-7-one
• 6-(1,1-Dimethyl-2-propen-1-yl)-4,9-dimethoxy-7H-furo[3,2-g][1]benzopyran-7-one
• 42438-50-6

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
CHEMBL4040	P28482	MAP kinase ERK2	99.65%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.80%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.64%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.28%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	90.35%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.38%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.26%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.81%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.97%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.95%	89.34%
CHEMBL1907	P15144	Aminopeptidase N	81.75%	93.31%

Plants that contains it

• Dorstenia gigas

Cross-Links

• PubChem: 101718033
• LOTUS: LTS0103932
• wikiData: Q105141303