Marvin  02081314122D          

 31 34  0  0  0  0            999 V2000
   -2.1664    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1676    1.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982    2.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0251    2.6859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    1.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530    0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3210    0.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9818    0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923   -0.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292    0.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1415    0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8805    2.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8819    1.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8825    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -0.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -1.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4548    0.1971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4488    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9352   -0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7548   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2412   -0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0880    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 14 15  2  0  0  0  0
  5  8  1  0  0  0  0
 15 16  1  0  0  0  0
  6 10  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9  7  1  0  0  0  0
  1 18  1  0  0  0  0
  7  8  1  0  0  0  0
  2 19  1  0  0  0  0
  9 10  2  0  0  0  0
 19 20  1  0  0  0  0
  5  4  2  0  0  0  0
 20 21  2  0  0  0  0
  4  1  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 21 23  1  0  0  0  0
 10 11  1  0  0  0  0
  3 24  1  0  0  0  0
 11 13  1  0  0  0  0
 24 25  1  0  0  0  0
 12  9  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  1  0  0  0  0
 27 28  2  0  0  0  0
 12 13  2  0  0  0  0
 28 29  1  0  0  0  0
  3  6  2  0  0  0  0
 28 30  1  0  0  0  0
 13 14  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <ID>
CHEBI:65976

> <NAME>
glycyrrhizol A

> <DEFINITION>
A member of the class of coumestans that is 3,4-didehydroterocarpan substituted by hydroxy groups at positions 7 and 4', a methoxy group at position 5 and prenyl groups at positions 6 and 5'. Isolated from the roots of Glycyrrhiza uralensis, it exhibits antibacterial activity.

> <STAR>
3

> <SYNONYM>
7,4'-dihydroxy-5-methoxy-6,5'-di(3,3-dimethylallyl)-pterocarpene

> <IUPAC_NAME>
1-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c]chromene-3,9-diol

> <FORMULA>
C26H28O5

> <MASS>
420.49750

> <MONOISOTOPIC_MASS>
420.19367

> <CHARGE>
0

> <SMILES>
COc1c(CC=C(C)C)c(O)cc2OCc3c(oc4cc(O)c(CC=C(C)C)cc34)-c12

> <INCHI>
InChI=1S/C26H28O5/c1-14(2)6-8-16-10-18-19-13-30-23-12-21(28)17(9-7-15(3)4)25(29-5)24(23)26(19)31-22(18)11-20(16)27/h6-7,10-12,27-28H,8-9,13H2,1-5H3

> <INCHIKEY>
CBPFOSMNDISZLV-UHFFFAOYSA-N

> <REAXYS_REGISTRY_NUMBER>
18589784

> <WIKIPEDIA_ACCESSION>
Glycyrrhizol

> <PUBMED_CITATION>
16441081; 21449211; 22030309

$$$$