KEGG   DRUG: D07838Help
Entry
D07838                      Drug                                   

Name
Dihydroergotamine tartrate;
Divegal (TN)
Formula
(C33H37N5O5)2. C4H6O6
Exact mass
1316.5754
Mol weight
1317.4416
Structure
Mol fileKCF fileDB searchJmolKegDraw
Activity
Antimigraine
Remark
ATC code: 
Target
5-HT1A-receptor agonist/antagonist [HSA:3350] [KO:K04153];
alpha1-adrenergic receptor agonist/antagonist [HSA:146 147 148] [KO:K04137 K04136 K04135];
dopamine D2-receptor antagonist [HSA:1813] [KO:K04145]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
hsa04540  Gap junction
hsa04970  Salivary secretion  
 
Metabolism
Enzyme: CYP3A [HSA:1576 1577 1551]
Interaction
Drug interaction
Structure map
Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N02 ANALGESICS
   N02C ANTIMIGRAINE PREPARATIONS
    N02CA Ergot alkaloids
     N02CA01 Dihydroergotamine
      D07838  Dihydroergotamine tartrate
USP drug classification [BR:br08302]
 Antimigraine Agents
  Ergot Alkaloids
   Dihydroergotamine
    D07838  Dihydroergotamine tartrate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    alpha1-adrenergic receptor [HSA:146 147 148] [KO:K04137 K04136 K04135]
     Dihydroergotamine [ATC:N02CA01]
      D07838  Dihydroergotamine tartrate
   Dopamine
    dopamine D2-receptor [HSA:1813] [KO:K04145]
     Dihydroergotamine [ATC:N02CA01]
      D07838  Dihydroergotamine tartrate
   Serotonin
    5-HT1A-receptor [HSA:3350] [KO:K04153]
     Dihydroergotamine [ATC:N02CA01]
      D07838  Dihydroergotamine tartrate
BRITE hierarchy
Other DBs
CAS: 
5989-77-5
PubChem: 
LigandBox: 
NIKKAJI: 
KCF data Show

ATOM        96
            1   C1z C    24.2900  -15.6800
            2   N1y N    24.3600  -17.0100
            3   C1y C    25.4800  -15.0500
            4   O2x O    23.1700  -15.0500
            5   O1a O    24.2900  -14.3500
            6   C1y C    25.4800  -17.6400
            7   C5x C    21.9800  -17.0100
            8   N1y N    26.6000  -15.6800
            9   C1x C    25.4800  -13.7200
            10  C1z C    21.9800  -15.6800
            11  C5x C    26.6000  -17.0100
            12  C1b C    25.4800  -18.9700
            13  O5x O    21.0700  -17.9200
            14  C1x C    27.7200  -15.0500
            15  C1x C    27.7200  -13.7200
            16  N1b N    20.3000  -14.9100
            17  C1a C    21.9800  -14.2800
            18  O5x O    27.7900  -17.7100
            19  C8y C    26.6000  -19.6700
            20  C5a C    18.8300  -15.6800
            21  C8x C    26.6000  -21.0000
            22  C8x C    27.7900  -18.9700
            23  C1y C    18.8300  -17.0100
            24  O5a O    17.6400  -14.9800
            25  C8x C    27.7200  -21.6300
            26  C8x C    28.9100  -19.6700
            27  C1x C    17.6400  -17.6400
            28  C1x C    19.9500  -17.6400
            29  C8x C    28.9100  -21.0000
            30  C1y C    17.6400  -18.9700
            31  N1y N    19.9500  -18.9700
            32  C8y C    16.5200  -19.6000
            33  C1y C    18.8300  -19.6700
            34  C1a C    21.1400  -19.6700
            35  C8y C    16.5200  -20.9300
            36  C8x C    15.4000  -18.9700
            37  C1x C    18.8300  -21.0000
            38  C8y C    17.6400  -21.6300
            39  C8y C    15.4000  -21.6300
            40  C8x C    14.2100  -19.6000
            41  C8x C    17.6400  -22.9600
            42  N4x N    15.4000  -22.9600
            43  C8x C    14.2100  -20.9300
            44  O6a O    32.2700  -19.3200
            45  C6a C    33.4600  -18.6200
            46  C1c C    34.7200  -19.3200
            47  C1c C    35.9100  -18.6200
            48  C6a C    37.1000  -19.3200
            49  O6a O    38.3600  -18.6200
            50  O6a O    37.1000  -20.7200
            51  O6a O    33.4600  -17.2200
            52  O1a O    34.7200  -20.7200
            53  O1a O    35.9100  -17.2200
            54  C1z C    24.2900  -15.6800
            55  O1a O    24.2900  -14.3500
            56  N1y N    24.3600  -17.0100
            57  C1y C    25.4800  -17.6400
            58  C5x C    26.6000  -17.0100
            59  O5x O    27.7900  -17.7100
            60  N1y N    26.6000  -15.6800
            61  C1y C    25.4800  -15.0500
            62  C1x C    25.4800  -13.7200
            63  C1x C    27.7200  -13.7200
            64  C1x C    27.7200  -15.0500
            65  C1b C    25.4800  -18.9700
            66  C8y C    26.6000  -19.6700
            67  C8x C    26.6000  -21.0000
            68  C8x C    27.7200  -21.6300
            69  C8x C    28.9100  -21.0000
            70  C8x C    28.9100  -19.6700
            71  C8x C    27.7900  -18.9700
            72  C5x C    21.9800  -17.0100
            73  O5x O    21.0700  -17.9200
            74  C1z C    21.9800  -15.6800
            75  O2x O    23.1700  -15.0500
            76  N1b N    20.3000  -14.9100
            77  C5a C    18.8300  -15.6800
            78  C1y C    18.8300  -17.0100
            79  C1x C    17.6400  -17.6400
            80  C1y C    17.6400  -18.9700
            81  C8y C    16.5200  -19.6000
            82  C8y C    16.5200  -20.9300
            83  C8y C    17.6400  -21.6300
            84  C8x C    17.6400  -22.9600
            85  N4x N    15.4000  -22.9600
            86  C8y C    15.4000  -21.6300
            87  C8x C    14.2100  -20.9300
            88  C8x C    14.2100  -19.6000
            89  C8x C    15.4000  -18.9700
            90  C1x C    18.8300  -21.0000
            91  C1y C    18.8300  -19.6700
            92  N1y N    19.9500  -18.9700
            93  C1x C    19.9500  -17.6400
            94  C1a C    21.1400  -19.6700
            95  O5a O    17.6400  -14.9800
            96  C1a C    21.9800  -14.2800
BOND        109
            1    44  45 1
            2    45  46 1
            3    46  47 1
            4    47  48 1
            5    48  49 1
            6    48  50 2
            7    45  51 2
            8    46  52 1 #Up
            9    47  53 1 #Up
            10    1   5 1 #Down
            11    2   6 1
            12    2   7 1
            13    3   8 1
            14    3   9 1
            15    4  10 1
            16    6  11 1
            17    6  12 1 #Down
            18    7  13 2
            19    8  14 1
            20    9  15 1
            21   10  16 1
            22   10  17 1 #Up
            23   11  18 2
            24   12  19 1
            25   16  20 1
            26   19  21 2
            27   19  22 1
            28   23  20 1 #Up
            29   20  24 2
            30   21  25 1
            31   22  26 2
            32   23  27 1
            33   23  28 1
            34   25  29 2
            35   27  30 1
            36   28  31 1
            37   30  32 1
            38   30  33 1
            39   31  34 1
            40   32  35 1
            41   32  36 2
            42   33  37 1
            43   35  38 1
            44   35  39 2
            45   36  40 1
            46   38  41 2
            47   39  42 1
            48   39  43 1
            49    7  10 1
            50    8  11 1
            51   14  15 1
            52   26  29 1
            53   31  33 1
            54   37  38 1
            55   40  43 2
            56   41  42 1
            57    1   2 1
            58    1   3 1
            59    1   4 1
            60   54  55 1 #Down
            61   56  57 1
            62   56  72 1
            63   61  60 1
            64   61  62 1
            65   75  74 1
            66   57  58 1
            67   57  65 1 #Down
            68   72  73 2
            69   60  64 1
            70   62  63 1
            71   74  76 1
            72   74  96 1 #Up
            73   58  59 2
            74   65  66 1
            75   76  77 1
            76   66  67 2
            77   66  71 1
            78   78  77 1 #Up
            79   77  95 2
            80   67  68 1
            81   71  70 2
            82   78  79 1
            83   78  93 1
            84   68  69 2
            85   79  80 1
            86   93  92 1
            87   80  81 1
            88   80  91 1
            89   92  94 1
            90   81  82 1
            91   81  89 2
            92   91  90 1
            93   82  83 1
            94   82  86 2
            95   89  88 1
            96   83  84 2
            97   86  85 1
            98   86  87 1
            99   72  74 1
            100  60  58 1
            101  64  63 1
            102  70  69 1
            103  92  91 1
            104  90  83 1
            105  88  87 2
            106  84  85 1
            107  54  56 1
            108  54  61 1
            109  54  75 1
BRACKET     1    13.3000  -23.9400   13.3000  -12.7400
            1    29.6800  -12.7400   29.6800  -23.9400
            1  2
 ORIGINAL  1    1   5   2   6  11  18   8   3   9  15  14  44  12  19  21  25
            1   29  26  22   7  13  10   4  16  20  23  27  30  32  35  38  41
            1   42  39  43  40  36  37  33  31  28  34  46  45  24  17
 REPEAT    1   57  58  59  60  61  62  63  64  65  66  67  68  69  70  71  72
            1   73  74  75  76  77  78  79  80  81  82  83  84  85  86  87  88
            1   89  90  91  92  93  94  95  96  97  98  99 100 101 102

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