KEGG   COMPOUND: C00757Help
Entry
C00757                      Compound                               

Name
Berberine;
Umbellatine
Formula
C20H18NO4
Exact mass
336.1236
Mol weight
336.3612
Structure
Mol fileKCF fileDB search
Remark
Drug group: DG01773
Reaction
Pathway
map00950  Isoquinoline alkaloid biosynthesis
map01063  Biosynthesis of alkaloids derived from shikimate pathway
map01110  Biosynthesis of secondary metabolites
map04152  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
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: 4019
ChEBI: 16118
ChEMBL: CHEMBL295124
KNApSAcK: C00001819
PDB-CCD: BER[PDBj]
3DMET: B00169
NIKKAJI: J7.320B
LinkDB All DBs
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

» Japanese version

DBGET integrated database retrieval system