Marvin  11191216342D          

 21 23  0  0  0  0            999 V2000
    5.0918  -17.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7140  -17.9121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1596  -18.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9089  -17.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9833  -18.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3586  -17.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1685  -17.6624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247  -19.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287  -19.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989  -18.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7856  -19.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2290  -18.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5213  -17.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5317  -16.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9454  -17.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2152  -19.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945  -19.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9197  -19.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759  -20.2569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910  -17.9522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419  -19.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
 10 11  2  0  0  0  0
 11 17  1  0  0  0  0
  2  3  1  0  0  0  0
 16 12  2  0  0  0  0
  5  6  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  3  5  2  0  0  0  0
 13 14  2  0  0  0  0
  6  7  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  1  2  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
 16 18  1  0  0  0  0
  6  4  2  0  0  0  0
 17 19  2  0  0  0  0
  8  9  1  0  0  0  0
  2 20  1  0  0  0  0
  9 11  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <ID>
CHEBI:65471

> <NAME>
bauhinoxepin I

> <DEFINITION>
A dibenzooxepine that is 10,11-dihydrodibenzo[b,f]oxepine-1,4-dione substituted by a hydroxy, a methoxy and a methyl group at positions 8, 2 and 3 respectively. It is isolated from the root extract of Bauhinia purpurea and exhibits antimalarial, antimycobacterial, antifungal, anti-inflammatory and cytotoxic activities.

> <STAR>
3

> <SYNONYM>
5,6-dihydro-8-hydroxy-3-methoxy-1,4-dione-2-methyldibenz[b,f]-oxepin

> <IUPAC_NAME>
8-hydroxy-2-methoxy-3-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,4-dione

> <FORMULA>
C16H14O5

> <MASS>
286.27940

> <MONOISOTOPIC_MASS>
286.08412

> <CHARGE>
0

> <SMILES>
COC1=C(C)C(=O)C2=C(CCc3cc(O)ccc3O2)C1=O

> <INCHI>
InChI=1S/C16H14O5/c1-8-13(18)16-11(14(19)15(8)20-2)5-3-9-7-10(17)4-6-12(9)21-16/h4,6-7,17H,3,5H2,1-2H3

> <INCHIKEY>
ATBQBNKWWGOEFJ-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
11175326

> <PUBMED_CITATION>
17480099

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