7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-9-methoxy-

Details

• Internal ID: d12335ca-1077-4e10-86c7-5571633709b5
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
• SMILES (Canonical): COC1=C2C(=CC3=C1OCC3)C=CC(=O)O2
• SMILES (Isomeric): COC1=C2C(=CC3=C1OCC3)C=CC(=O)O2
• InChI: InChI=1S/C12H10O4/c1-14-12-10-8(4-5-15-10)6-7-2-3-9(13)16-11(7)12/h2-3,6H,4-5H2,1H3
• InChI Key: BUNGCZLFHHXKBX-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₄
• Molecular Weight: 218.20 g/mol
• Exact Mass: 218.05790880 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.90

Synonyms

• 9-Methoxy-2H-furo[3,2-g]chromen-7(3H)-one
• 7H-Furo[3,2-g][1]benzopyran-7-one, 2,3-dihydro-9-methoxy-
• 9-methoxy-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
• 9-Methoxy-2,3-dihydrofuro[3,2-g]coumarin
• 2,3-Dihydroxanthotoxin
• 9-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
• 4',5'-Dihydro-8-methoxypsoralen
• NSC401281
• ZE8WE76SKK
• CHEMBL139604
• NSC-401281
• 2,3-Dihydro-9-methoxy-7H-furo(3,2-g)(1)benzopyran-7-one
• 7H-Furo(3,2-g)(1)benzopyran-7-one, 2,3-dihydro-9-methoxy-
• 9-METHOXY-2,3-DIHYDROFURO(3,2-G)COUMARIN
• UNII-ZE8WE76SKK
• MLS001179313
• SCHEMBL9131770
• DTXSID7063188
• BUNGCZLFHHXKBX-UHFFFAOYSA-N
• HMS2837J04
• EINECS 223-238-9
• BDBM50418102
• AKOS015961749
• NSC 401281
• 7H-Furo[3, 2,3-dihydro-9-methoxy-
• NCGC00247236-01
• AC-14685
• SMR000477465
• FT-0660545
• 9-Methoxy-2,3-dihydro-furo[3,2-g]chromen-7-one
• AO-048/37315006
• 5-BENZOFURANACRYLIC ACID, 2,3-DIHYDRO-6-HYDROXY-7-METHOXY-, .DELTA.-LACTONE

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	99.09%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.67%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.44%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.85%	94.45%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.70%	93.99%
CHEMBL2581	P07339	Cathepsin D	90.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL214	P08908	Serotonin 1a (5-HT1a) receptor	84.26%	92.83%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%
CHEMBL2535	P11166	Glucose transporter	80.43%	98.75%

Plants that contains it

• Aegle marmelos

Cross-Links

• PubChem: 77409
• LOTUS: LTS0222345
• wikiData: Q72489686