3-(2-Hydroxypropan-2-yl)-5-methoxy-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one

Details

• Internal ID: 39de3e8d-3990-42b9-bd84-db4ceed6fb53
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > p-Dioxolo[2,3-g]coumarins
• IUPAC Name: 3-(2-hydroxypropan-2-yl)-5-methoxy-2,3-dihydropyrano[3,2-g][1,4]benzodioxin-7-one
• InChI: InChI=1S/C15H16O6/c1-15(2,17)10-7-19-9-6-8-4-5-11(16)21-12(8)14(18-3)13(9)20-10/h4-6,10,17H,7H2,1-3H3
• InChI Key: JDBHDTATRRGHRW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₆
• Molecular Weight: 292.28 g/mol
• Exact Mass: 292.09468823 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.35%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	91.70%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.56%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.90%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.99%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.09%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.11%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.79%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.35%	97.25%
CHEMBL2581	P07339	Cathepsin D	82.95%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.70%	98.75%

Plants that contains it

• Haplophyllum obtusifolium

Cross-Links

• PubChem: 162890422
• LOTUS: LTS0084084
• wikiData: Q105125328