Marvin  04031315052D          

 23 24  0  0  0  0            999 V2000
   11.0792    1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    0.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4957    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8057    0.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5206   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5188    1.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2341    0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2329    0.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9498   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6725    0.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5203   -1.0944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2346   -1.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0923    1.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0921    2.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3768    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0903   -1.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620   -0.2673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9479    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6614   -1.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    0.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8  7  2  0  0  0  0
 13 14  1  0  0  0  0
  7  4  1  0  0  0  0
  4 15  1  0  0  0  0
  8  9  1  0  0  0  0
 15 16  1  0  0  0  0
  2  1  1  0  0  0  0
  5 17  1  0  0  0  0
  4  5  2  0  0  0  0
 17 18  1  0  0  0  0
  3  2  1  0  0  0  0
 17 19  2  0  0  0  0
  5  6  1  0  0  0  0
 18 20  1  0  0  0  0
  6  9  2  0  0  0  0
 20 21  1  1  0  0  0
  8 12  1  0  0  0  0
 20 22  1  0  0  0  0
  9 10  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <ID>
CHEBI:66661

> <NAME>
6-[1'-oxo-3'(R)-methoxy-butyl]-5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran

> <DEFINITION>
A member of the class of chromenes that is 2H-chromene substituted by geminal methyl groups at position 2, methoxy groups at positions 5 and 7 and a (3R)-3-methoxybutanoyl group at position 6. Isolated from the leaves of Mallotus apelta, it exhibits antineoplastic activity.

> <STAR>
3

> <SYNONYM>
Mallotus benzopyran 2

> <IUPAC_NAME>
(3R)-1-(5,7-dimethoxy-2,2-dimethyl-2H-chromen-6-yl)-3-methoxybutan-1-one

> <FORMULA>
C18H24O5

> <MASS>
320.38020

> <MONOISOTOPIC_MASS>
320.16237

> <CHARGE>
0

> <SMILES>
CO[C@H](C)CC(=O)c1c(OC)cc2OC(C)(C)C=Cc2c1OC

> <INCHI>
InChI=1S/C18H24O5/c1-11(20-4)9-13(19)16-15(21-5)10-14-12(17(16)22-6)7-8-18(2,3)23-14/h7-8,10-11H,9H2,1-6H3/t11-/m1/s1

> <INCHIKEY>
DPGWUIJYAVUNMD-LLVKDONJSA-N

> <PUBMED_CITATION>
16276967

$$$$