Marvin  12101216372D          

 25 27  0  0  0  0            999 V2000
   -2.3781   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3781   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698   -1.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6698    0.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9537   -0.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.3255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2438    0.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1832    0.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2460    1.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810    1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717    1.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3870    1.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3889    2.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    2.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0940    0.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0923   -1.3287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -2.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2  3  2  0  0  0  0
  8 15  2  0  0  0  0
  5  8  1  0  0  0  0
 14 16  1  0  0  0  0
  6  7  1  0  0  0  0
  4 17  1  0  0  0  0
  7 10  1  0  0  0  0
 17 18  1  0  0  0  0
  9  8  1  0  0  0  0
 18 19  2  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  3  6  1  0  0  0  0
 19 21  1  0  0  0  0
  5  4  1  0  0  0  0
  1 22  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  0  0  0  0
  2 24  1  0  0  0  0
  1  2  1  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <ID>
CHEBI:65606

> <NAME>
celebixanthone

> <DEFINITION>
A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 3, 4 and 8, a methoxy group at position 2 and a prenyl group at position 1. Isolated from Cratoxylum celebicum and the roots of Cratoxylum cochinchinense, it exhibits cytotoxic and antimalarial activities.

> <STAR>
3

> <IUPAC_NAME>
3,4,8-trihydroxy-2-methoxy-1-(3-methylbut-2-en-1-yl)-9H-xanthen-9-one

> <FORMULA>
C19H18O6

> <MASS>
342.34260

> <MONOISOTOPIC_MASS>
342.11034

> <CHARGE>
0

> <SMILES>
COc1c(O)c(O)c2oc3cccc(O)c3c(=O)c2c1CC=C(C)C

> <INCHI>
InChI=1S/C19H18O6/c1-9(2)7-8-10-13-15(21)14-11(20)5-4-6-12(14)25-19(13)17(23)16(22)18(10)24-3/h4-7,20,22-23H,8H2,1-3H3

> <INCHIKEY>
OQPZXQVAOOHEFP-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
1298314

> <PUBMED_CITATION>
16651783

$$$$