KEGG   COMPOUND: C00757Help
Entry
C00757                      Compound                               

Name
Berberine;
Umbellatine
Formula
C20H18NO4
Exact mass
336.1236
Mol weight
336.3612
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Drug group: 
Reaction
Pathway
Isoquinoline alkaloid biosynthesis
Biosynthesis of alkaloids derived from shikimate pathway
Biosynthesis of secondary metabolites
AMPK signaling pathway
Enzyme
1.3.3.8         1.5.1.31        1.21.3.2
Brite
Phytochemical compounds [BR:br08003]
 Alkaloids
  Alkaloids derived from tyrosine
   Isoquinoline alkaloids
    C00757  Berberine
Risk category of Japanese OTC drugs [BR:br08312]
 Second-class OTC drugs
  Inorganic and organic chemicals
   Berberine
    C00757  Berberine
 Third-class OTC drugs
  Inorganic and organic chemicals
   Coptis rhizome
    C00757  Berberine
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A
   Berberine
    C00757  Berberine
 Transporter substrates
  ABCB1
   Berberine
    C00757  Berberine
Major components of natural products [BR:br08323]
 Crude drugs
  Phellodendron bark
   C00757  Berberine
  Coptis rhizome
   C00757  Berberine
 Medicinal herbs
  Goldenseal
   C00757  Berberine
BRITE hierarchy
Other DBs
CAS: 
2086-83-1
PubChem: 
ChEBI: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        25
            1   C8y C    23.1048  -11.2046
            2   C8y C    23.1048  -12.6055
            3   C8x C    24.3179  -13.3059
            4   C8y C    25.5311  -12.6055
            5   C8y C    25.5311  -11.2046
            6   C8x C    24.3179  -10.5042
            7   C8y C    26.7443  -13.3059
            8   N5y N    27.9574  -12.6055 #+
            9   C1x C    27.9574  -11.2046
            10  C1x C    26.7443  -10.5042
            11  C8x C    26.7443  -14.7068
            12  C8y C    27.9574  -15.4072
            13  C8y C    29.1707  -14.7068
            14  C8x C    29.1707  -13.3059
            15  C8x C    27.9574  -16.8081
            16  C8x C    29.1707  -17.5085
            17  C8y C    30.3838  -16.8081
            18  C8y C    30.3838  -15.4072
            19  O2x O    21.7724  -10.7718
            20  C1x C    20.9490  -11.9051
            21  O2x O    21.7724  -13.0384
            22  O2a O    31.6011  -14.7045
            23  C1a C    32.7993  -15.3964
            24  O2a O    31.6011  -17.5108
            25  C1a C    32.7993  -16.8189
BOND        29
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17   12  15 1
            18   15  16 2
            19   16  17 1
            20   17  18 2
            21   13  18 1
            22    1  19 1
            23   19  20 1
            24   20  21 1
            25    2  21 1
            26   18  22 1
            27   22  23 1
            28   17  24 1
            29   24  25 1

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