Marvin  01241315132D          

 21 22  0  0  0  0            999 V2000
   -2.9223    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086   -0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104    1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758   -1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632   -0.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    0.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6493    1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0753    1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3544    2.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088   -1.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6368    1.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512    0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7821    1.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 10 11  1  0  0  0  0
  5  6  2  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
  1  2  2  0  0  0  0
 13 14  2  0  0  0  0
  4  7  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7  8  2  0  0  0  0
  3 17  1  0  0  0  0
  1 18  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5 20  1  0  0  0  0
  9 10  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <ID>
CHEBI:65899

> <NAME>
flavokawain B

> <DEFINITION>
A member of the class of chalcones that consists of trans-chalcone substituted by hydroxy group at positions 2' and methoxy groups at positions 4' and 6'. Isolated from Piper methysticum and Piper rusbyi, it exhibits antileishmanial, anti-inflammatory and antineoplastic activities.

> <STAR>
3

> <SYNONYM>
4',6'-dimethoxy-2'-hydroxychalcone; 2'-hydroxy-4',6'-dimethoxychalcone

> <IUPAC_NAME>
(2E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylprop-2-en-1-one

> <FORMULA>
C17H16O4

> <MASS>
284.30650

> <MONOISOTOPIC_MASS>
284.10486

> <CHARGE>
0

> <SMILES>
COc1cc(O)c(C(=O)\C=C\c2ccccc2)c(OC)c1

> <INCHI>
InChI=1S/C17H16O4/c1-20-13-10-15(19)17(16(11-13)21-2)14(18)9-8-12-6-4-3-5-7-12/h3-11,19H,1-2H3/b9-8+

> <INCHIKEY>
QKQLSQLKXBHUSO-CMDGGOBGSA-N

> <CAS_REGISTRY_NUMBER>
1175-97-9

> <REAXYS_REGISTRY_NUMBER>
2059845

> <CHEMIDPLUS>
1175-97-9

> <PUBMED_CITATION>
11830162; 17354169; 19537711; 20112340; 21543203; 22540374

$$$$