KEGG   DRUG: BergeninHelp
Entry
D01040                      Drug                                   

Name
Bergenin (JAN)
Formula
C14H16O9
Exact mass
328.0794
Mol weight
328.2714
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Source
Mallotus japonicus [TAX:29747]
Remark
Same as: C09919
Efficacy
Antibiotic, Anti-inflammatory
Comment
Bergenin: major constituent of Mallotus japonicus
Other DBs
CAS: 477-90-7
PubChem: 7848103
ChEBI: 69499
ChEMBL: CHEMBL1512567 CHEMBL273019
LigandBox: D01040
NIKKAJI: J475.124H
LinkDB All DBs
KCF data Show

ATOM        23
            1   C8y C    21.2067  -18.0177
            2   C1y C    22.4184  -17.3247
            3   C8y C    21.2010  -19.4157
            4   C8y C    19.9952  -17.3187
            5   C1y C    23.6241  -18.0294
            6   O2x O    22.4300  -15.9267
            7   C7x C    22.4067  -20.1264
            8   C8x C    19.9952  -20.1206
            9   C8y C    18.7778  -18.0177
            10  O1a O    19.9952  -15.9208
            11  O7x O    23.6241  -19.4274
            12  C1y C    24.8415  -17.3480
            13  C1y C    23.6474  -15.2394
            14  O6a O    22.4008  -21.5301
            15  C8y C    18.7778  -19.4157
            16  O2a O    17.5664  -17.3187
            17  C1y C    24.8532  -15.9500
            18  O1a O    26.0530  -18.0527
            19  C1b C    23.6591  -13.8356
            20  O1a O    17.5664  -20.1206
            21  C1a C    16.3547  -18.0177
            22  O1a O    26.0763  -15.2568
            23  O1a O    24.8822  -13.1483
BOND        25
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    7  14 2
            14    8  15 2
            15    9  16 1
            16   12  17 1
            17   12  18 1 #Down
            18   13  19 1 #Down
            19   15  20 1
            20   16  21 1
            21   17  22 1 #Up
            22   19  23 1
            23    7  11 1
            24    9  15 1
            25   13  17 1

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