Ketcher 06231515212D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   16.0376  -11.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1833  -11.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0333  -12.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8961  -11.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3208  -11.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1916  -10.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8878  -13.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1833  -13.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7546  -11.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3208  -12.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4673  -11.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3332   -9.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7503  -12.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4714  -10.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6087  -13.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4623  -10.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5255   -9.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631  -12.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5963  -14.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3165  -13.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4631  -11.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4547  -14.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3123  -14.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1750  -12.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1666  -14.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0332  -13.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8917  -12.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7502  -13.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8959  -11.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0     0  0
  1  3  2  0     0  0
  1  4  1  0     0  0
  2  5  2  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  0     0  0
  4  9  1  0     0  0
  5 10  1  0     0  0
  5 11  1  0     0  0
  6 12  2  0     0  0
  7 13  1  0     0  0
 11 14  1  0     0  0
 13 15  1  1     0  0
 14 16  1  0     0  0
 14 17  1  0     0  0
 15 18  1  0     0  0
 15 19  2  0     0  0
 18 20  2  0     0  0
 18 21  1  0     0  0
 19 22  1  0     0  0
 20 23  1  0     0  0
 20 24  1  0     0  0
 23 25  1  0     0  0
 24 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
 27 29  1  0     0  0
  8 10  2  0     0  0
  9 13  1  0     0  0
 12 14  1  0     0  0
 22 23  2  0     0  0
M  END
> <ID>
CHEBI:5730

> <NAME>
hispaglabridin A

> <DEFINITION>
A member of the class of  hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' , a  3-methylbut-2-en-1-yl group at position 3' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively.

> <STAR>
3

> <IUPAC_NAME>
4-[(3R)-8,8-dimethyl-3,4-dihydro-2H,8H-benzo[1,2-b:3,4-b']dipyran-3-yl]-2-(3-methylbut-2-en-1-yl)benzene-1,3-diol

> <FORMULA>
C25H28O4

> <MASS>
392.48740

> <MONOISOTOPIC_MASS>
392.19876

> <CHARGE>
0

> <SMILES>
CC(C)=CCc1c(O)ccc([C@@H]2COc3c(C2)ccc2OC(C)(C)C=Cc32)c1O

> <INCHI>
InChI=1S/C25H28O4/c1-15(2)5-7-19-21(26)9-8-18(23(19)27)17-13-16-6-10-22-20(24(16)28-14-17)11-12-25(3,4)29-22/h5-6,8-12,17,26-27H,7,13-14H2,1-4H3/t17-/m0/s1

> <INCHIKEY>
HZHXMXSXYQCAIG-KRWDZBQOSA-N

> <CAS_REGISTRY_NUMBER>
68978-03-0

> <REAXYS_REGISTRY_NUMBER>
7495534

> <KEGG_COMPOUND_ACCESSION>
C10425

> <KNAPSACK_ACCESSION>
C00002534

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12080013

> <PUBMED_CITATION>
7381508; 9641259

$$$$