Ketcher 09272114042D 1   1.00000     0.00000     0

 15 16  0     0  0            999 V2000
   12.9826  -14.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9826  -15.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507  -16.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7190  -15.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7190  -14.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8507  -14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5872  -16.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4553  -15.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4553  -14.7871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5872  -14.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3129  -16.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144  -14.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583  -14.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1144  -16.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2583  -15.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  1  6  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
  5 10  1  0     0  0
  8 11  2  0     0  0
  1 12  1  0     0  0
 12 13  1  0     0  0
  2 14  1  0     0  0
 14 15  1  0     0  0
M  END
> <ID>
CHEBI:9055

> <NAME>
scoparone

> <DEFINITION>
A member of the class of coumarins that is esculetin in which the two hydroxy groups at positions 6 and 7 are replaced by methoxy groups. It is a major constituent of the Chinese herbal medicine Yin Chen Hao, and exhibits a variety of pharmacological activities such as anti-inflammatory, anti-allergic, and anti-tumor activities.

> <STAR>
3

> <SYNONYM>
scopoletin monomethyl ether; scopoletin methyl ether; scoparone; scoparon; O-methylscopoletin; O-methylisoscopoletin; O,O-dimethylesculetin; esculetin dimethyl ether; esculetin 6,7-dimethyl ether; escoparone; aesculetin dimethyl ether; 6,7-dimethylesculetin; 6,7-dimethoxycoumarin; 6,7-dimethoxybenzopyran-2-one; 6,7-dimethoxy-2H-1-benzopyran-2-one

> <IUPAC_NAME>
6,7-dimethoxy-2H-chromen-2-one

> <FORMULA>
C11H10O4

> <MASS>
206.197

> <MONOISOTOPIC_MASS>
206.05791

> <CHARGE>
0

> <SMILES>
COC1=C(OC)C=C2C=CC(=O)OC2=C1

> <INCHI>
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3

> <INCHIKEY>
GUAFOGOEJLSQBT-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
120-08-1

> <REAXYS_REGISTRY_NUMBER>
169572

> <CHEMIDPLUS>
120-08-1

> <KEGG_COMPOUND_ACCESSION>
C09311

> <KNAPSACK_ACCESSION>
C00002498

> <METACYC_ACCESSION>
CPD-14452

> <NIST_CHEMISTRY_WEBBOOK>
120-08-1

> <WIKIPEDIA_ACCESSION>
Scoparone

> <PUBMED_CITATION>
157008; 1830846; 22068685; 23086487; 23930012; 27188970; 27306123; 27869223; 27929444; 27983636; 28623783; 28950382; 28970015; 29164835; 29793313; 29901189; 29921497; 30119184; 30360359; 30736072; 30861122; 30934718; 31421545; 32000066; 32521698; 32877694; 32961278; 33090488; 33560596; 33894369; 34410946; 544448; 700833

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