2-(2-Hydroxypropan-2-yl)-9-methoxy-2,3-dihydrofuro(3,2-g)chromen-7-one

Details

• Internal ID: 6f77e20b-39a4-470b-9a0c-9447d2684c8a
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 2-(2-hydroxypropan-2-yl)-9-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)O
• SMILES (Isomeric): CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)OC)O
• InChI: InChI=1S/C15H16O5/c1-15(2,17)10-7-9-6-8-4-5-11(16)20-12(8)14(18-3)13(9)19-10/h4-6,10,17H,7H2,1-3H3
• InChI Key: KMOMCIKYMUNSPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.90

Synonyms

• 2-(2-Hydroxypropan-2-yl)-9-methoxy-2,3-dihydrofuro(3,2-g)chromen-7-one
• 2-(2-hydroxypropan-2-yl)-9-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
• DTXSID60923827
• Furo(3,2-g)chromen-7-one, 2,3-dihydro-2-(2-hydroxypropan-2-yl)-9-methoxy-
• 2-(2-Hydroxypropan-2-yl)-9-methoxy-2,3-dihydro-7H-furo[3,2-g][1]benzopyran-7-one

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	97.55%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.57%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.51%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.47%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.97%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.93%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.87%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.25%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.43%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.07%	98.75%

Plants that contains it

• Brosimum gaudichaudii
• Euxylophora paraensis
• Fatoua villosa

Cross-Links

• PubChem: 180058
• LOTUS: LTS0179999
• wikiData: Q82897910