Marvin  11281209572D          

 17 19  0  0  0  0            999 V2000
    0.7015   -6.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -7.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143   -7.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -6.7823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -6.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -6.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7178   -8.3164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -8.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782   -7.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937   -6.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5059   -7.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4981   -8.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7735   -8.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036   -6.0161    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -9.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -9.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5069   -8.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  2  3  1  0  0  0  0
 10 11  2  0  0  0  0
  5  6  2  0  0  0  0
 11 12  1  0  0  0  0
  6  1  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1  9  1  0  0  0  0
 10 14  1  0  0  0  0
  1  2  2  0  0  0  0
 13 15  1  0  0  0  0
  8  7  1  0  0  0  0
 15 16  1  0  0  0  0
  7  2  1  0  0  0  0
  3 17  1  0  0  0  0
M  END
> <ID>
CHEBI:65524

> <NAME>
5-bromo-8-methoxy-1-methyl-beta-carboline

> <DEFINITION>
A member of the class of β-carboline that is 9H-β-carboline substituted by bromo, methoxy and a methyl group at positions 5, 8 and 1 respectively. It is isolated from a marine bryozoan Pterocella vesiculosa and has been found to exhibit moderate antitumour activity against the P388 murine leukemia cell line. Additionally it shows antimicrobial activity towards the Gram-positive bacterium Bacillus subtilis and the fungi Candida albicans and Trichophyton mentagrophytes.

> <STAR>
3

> <IUPAC_NAME>
5-bromo-8-methoxy-1-methyl-9H-beta-carboline

> <FORMULA>
C13H11BrN2O

> <MASS>
291.14300

> <MONOISOTOPIC_MASS>
290.00548

> <CHARGE>
0

> <SMILES>
COc1ccc(Br)c2c3ccnc(C)c3[nH]c12

> <INCHI>
InChI=1S/C13H11BrN2O/c1-7-12-8(5-6-15-7)11-9(14)3-4-10(17-2)13(11)16-12/h3-6,16H,1-2H3

> <INCHIKEY>
OVNRKQHNHZRXHF-UHFFFAOYSA-N

> <PUBMED_CITATION>
19220033

$$$$