KEGG   DRUG: Dihydroergotoxine
Entry
D07839                      Drug                                   
Name
Dihydroergotoxine;
Co-Dergocrin (TN)
Formula
C28H34N5O5R
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
  DG01963  Vasodilator, ergot alkaloid
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Chemical structure group: DG01977
Efficacy
Vasodilator
Comment
Mixture of Dihydroergocornine (R = -CH(CH3)2) [CPD:C14053], Dihydroergocristine (R = -CH2C6H5) [CPD:C13168], Dihydro-alpha-ergocryptine (R = -CH2CH(CH3)2) [CPD:C13167], Dihydro-beta-ergocryptine (R = -CH(CH3)CH2CH3) [CPD:C14054] (3:3:2:1)
Ergot alkaloid derivative
Drug acting on the central nervous system
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01964  Ergot alkaloid
   DG01963  Vasodilator, ergot alkaloid
    DG01977  Dihydroergotoxine
     D07839  Dihydroergotoxine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01977  Dihydroergotoxine
     D07839  Dihydroergotoxine
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07839
Drug groups [BR:br08330]
 Neuropsychiatric agent
  DG01964  Ergot alkaloid
   DG01963  Vasodilator, ergot alkaloid
    DG01977  Dihydroergotoxine
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG01977  Dihydroergotoxine
Other DBs
CAS: 11032-41-0
PubChem: 96024536
NIKKAJI: J955E
LinkDB
KCF data

ATOM        39
            1   C1z C    27.4400  -16.0300
            2   N1y N    27.4400  -17.2900
            3   C1y C    28.4900  -15.3300
            4   O2x O    26.2500  -15.3300
            5   O1a O    27.3700  -14.2100
            6   C1y C    28.4900  -17.9200
            7   C5x C    25.1300  -17.2900
            8   N1y N    29.6800  -16.0300
            9   C1x C    28.4900  -14.0700
            10  C1z C    25.1300  -16.0300
            11  C5x C    29.6800  -17.2200
            12  O5x O    24.2900  -18.1300
            13  C1x C    30.7300  -15.4000
            14  C1x C    30.7300  -14.0700
            15  N1b N    23.5200  -15.2600
            16  C1c C    25.1300  -13.5800
            17  O5x O    30.7300  -17.9200
            18  C5a C    22.1200  -15.9600
            19  C1y C    22.1200  -17.2900
            20  O5a O    20.9300  -15.3300
            21  C1x C    20.9300  -17.9200
            22  C1x C    23.1700  -17.9200
            23  C1y C    20.9300  -19.1800
            24  N1y N    23.1700  -19.1800
            25  C8y C    19.8800  -19.8100
            26  C1y C    22.1200  -19.8800
            27  C1a C    24.2900  -19.8800
            28  C8y C    19.8800  -21.1400
            29  C8x C    18.7600  -19.1800
            30  C1x C    22.1200  -21.1400
            31  C8y C    20.9300  -21.7700
            32  C8y C    18.7600  -21.7700
            33  C8x C    17.6400  -19.8100
            34  C8x C    20.9300  -23.0300
            35  N4x N    18.7600  -23.0300
            36  C8x C    17.6400  -21.1400
            37  C1a C    26.3200  -12.8800
            38  C1a C    24.0100  -12.8800
            39  R   R    28.4900  -19.3200
BOND        45
            1     4  10 1
            2     6  11 1
            3     7  12 2
            4     8  13 1
            5     9  14 1
            6    10  15 1
            7    10  16 1 #Up
            8    11  17 2
            9    15  18 1
            10   19  18 1 #Up
            11   18  20 2
            12   19  21 1
            13   19  22 1
            14   21  23 1
            15   22  24 1
            16   23  25 1
            17   23  26 1
            18   24  27 1
            19   25  28 1
            20   25  29 2
            21   26  30 1
            22   28  31 1
            23   28  32 2
            24   29  33 1
            25   31  34 2
            26   32  35 1
            27   32  36 1
            28    7  10 1
            29    8  11 1
            30   13  14 1
            31   24  26 1
            32   30  31 1
            33   33  36 2
            34   34  35 1
            35   16  37 1
            36   16  38 1
            37    1   2 1
            38    1   3 1
            39    1   4 1
            40    1   5 1 #Down
            41    2   6 1
            42    2   7 1
            43    3   8 1
            44    3   9 1
            45    6  39 1 #Down

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