Marvin  04191313482D          

 24 28  0  0  0  0            999 V2000
    1.2264  -11.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448  -11.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3741  -12.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711  -11.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559  -11.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6602  -12.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9431  -12.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388  -12.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691  -13.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552  -14.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402  -13.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5334  -14.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356  -15.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577  -15.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601  -15.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869  -13.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968  -14.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770  -15.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114  -12.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5106  -11.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828  -11.4938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7679  -12.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2745  -12.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3863  -14.2140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
 10 11  2  0  0  0  0
  1 20  1  0  0  0  0
 11 12  1  0  0  0  0
  4  5  2  0  0  0  0
 12 13  2  0  0  0  0
  5  2  1  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 19  8  1  0  0  0  0
 12 16  1  0  0  0  0
  2  7  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
  6  3  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
 10  9  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
  2  1  2  0  0  0  0
  9 24  2  0  0  0  0
M  END
> <ID>
CHEBI:66841

> <NAME>
7-oxohernangerine

> <DEFINITION>
An oxoaporphine alkaloid that is 7H-dibenzo[de,g]quinolin-7-one substituted by a methylenedioxy group across positions 1 and 2, a methoxy group at position 11 and a hydroxy group at position 10. Isolated from Hernandia nymphaeifolia and Lindera chunii, it exhibits activity against HIV-1 integrase.

> <STAR>
3

> <IUPAC_NAME>
11-hydroxy-12-methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one

> <FORMULA>
C18H11NO5

> <MASS>
321.28360

> <MONOISOTOPIC_MASS>
321.06372

> <CHARGE>
0

> <SMILES>
COc1c(O)ccc2C(=O)c3nccc4cc5OCOc5c(-c12)c34

> <INCHI>
InChI=1S/C18H11NO5/c1-22-17-10(20)3-2-9-13(17)14-12-8(4-5-19-15(12)16(9)21)6-11-18(14)24-7-23-11/h2-6,20H,7H2,1H3

> <INCHIKEY>
IVWNIIWOWTWWKH-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
9286227

> <PUBMED_CITATION>
12237535

$$$$