Mrv0541 01151411412D          

 27 29  0  0  0  0            999 V2000
   10.8194   -5.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8182   -6.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5331   -7.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313   -5.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2466   -5.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2455   -6.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9584   -7.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6771   -6.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6783   -5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9608   -5.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919   -5.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1056   -5.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8206   -5.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.1046   -4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3925   -4.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9561   -7.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3904   -7.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3881   -7.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339   -5.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5380   -4.2296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2520   -4.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5347   -7.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034   -7.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3893   -6.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1048   -5.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1046   -4.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0
 13 14  2  0  0  0  0
  1  2  2  0  0  0  0
 14 15  1  0  0  0  0
  5  4  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 11  1  0  0  0  0
  4  1  1  0  0  0  0
  7 17  2  0  0  0  0
  5 10  1  0  0  0  0
  8 18  1  0  0  0  0
  6  7  1  0  0  0  0
 18 19  1  0  0  0  0
  7  8  1  0  0  0  0
 13 20  1  0  0  0  0
  8  9  2  0  0  0  0
 14 21  1  0  0  0  0
  9 10  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
  3 23  1  0  0  0  0
  2 24  1  0  0  0  0
 11 12  2  0  0  0  0
 24 25  1  0  0  0  0
  2  3  1  0  0  0  0
  1 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <ID>
CHEBI:69355

> <NAME>
casticin

> <DEFINITION>
A tetramethoxyflavone that consists of quercetagetin in which the hydroxy groups at positions 3, 6, 7 and 4' have been replaced by methoxy groups. It has been isolated from Eremophila mitchellii.

> <STAR>
3

> <SYNONYM>
vitexicarpin; quercetagetin 3,6,7,4'-tetramethyl ether; 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-1-benzopyran-4-one; 3,6,7,4'-tetra-O-methyl-5,3'-dihydroxyflavone; 3',5-dihydroxy-3,4',6,7-tetramethoxyflavone

> <IUPAC_NAME>
5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one

> <FORMULA>
C19H18O8

> <MASS>
374.34140

> <MONOISOTOPIC_MASS>
374.10017

> <CHARGE>
0

> <SMILES>
COc1ccc(cc1O)-c1oc2cc(OC)c(OC)c(O)c2c(=O)c1OC

> <INCHI>
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3

> <INCHIKEY>
PJQLSMYMOKWUJG-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
479-91-4

> <REAXYS_REGISTRY_NUMBER>
1300392

> <CHEMIDPLUS>
479-91-4

> <LIPID_MAPS_INSTANCE_ACCESSION>
LMPK12113010

> <WIKIPEDIA_ACCESSION>
Casticin

> <PUBMED_CITATION>
21877688; 22407499; 23135489; 23464460; 23476684; 23761826; 23816816; 24126491; 24247269

$$$$