KEGG   DRUG: Bufogenin
Entry
D01378                      Drug                                   
Name
Bufogenin (JAN/INN);
Resibufogenin
Formula
C24H32O4
Exact mass
384.2301
Mol weight
384.5085
Structure
Simcomp
Remark
Same as: C17058
Efficacy
Cardiotonic
Other DBs
CAS: 465-39-4
PubChem: 7848441
ChEBI: 31319
PDB-CCD: 6JI[PDBj]
LigandBox: D01378
NIKKAJI: J2.050H
KCF data

ATOM        28
            1   C1x C    21.0000  -17.7100
            2   C1y C    21.0000  -19.0400
            3   C1x C    22.1900  -19.7400
            4   C1x C    22.1900  -17.0800
            5   C1z C    23.3100  -17.7100
            6   C1y C    23.3100  -19.0400
            7   C1x C    24.4300  -19.7400
            8   C1x C    25.5500  -19.0400
            9   C1y C    24.4300  -17.0800
            10  C1y C    25.5500  -17.7100
            11  C1x C    25.6200  -15.1200
            12  C1x C    24.4300  -15.7500
            13  C1z C    26.7400  -15.7500
            14  C1x C    28.9800  -15.8200
            15  C1y C    27.8600  -15.1200
            16  C1y C    28.9800  -17.0800
            17  C1z C    26.7400  -17.0800
            18  C8y C    27.8600  -13.7900
            19  C1a C    26.7400  -14.4900
            20  C1a C    23.3100  -16.3800
            21  O1a O    19.8800  -19.7400
            22  C8x C    29.0500  -13.1600
            23  C8x C    29.0500  -11.8300
            24  C8y C    27.9300  -11.2000
            25  O7x O    26.7400  -11.8300
            26  C8x C    26.7400  -13.1600
            27  O6a O    27.9300   -9.8700
            28  O2x O    27.9189  -18.4411
BOND        33
            1     5   6 1
            2    13  17 1
            3    16  14 1
            4    14  15 1
            5    15  13 1
            6     6   7 1
            7     7   8 1
            8     8  10 1
            9     9   5 1
            10   15  18 1
            11    5   4 1
            12   13  19 1 #Up
            13    4   1 1
            14    5  20 1 #Up
            15    1   2 1
            16    2  21 1 #Up
            17    9  10 1
            18   10  17 1
            19   13  11 1
            20   11  12 1
            21   12   9 1
            22   18  22 1
            23   22  23 2
            24   23  24 1
            25   24  25 1
            26   25  26 1
            27   26  18 2
            28    2   3 1
            29   24  27 2
            30    3   6 1
            31   17  28 1 #Up
            32   17  16 1
            33   16  28 1 #Up

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Drug (1)   
   LigandBox (1)   
Chemical substance (6)   
   KEGG COMPOUND (1)   
   PubChem (1)   
   ChEBI (1)   
   MASSBANK (1)   
   NIKKAJI (1)   
   PDB-CCD (1)   
All databases (7)   

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