KEGG   DRUG: Dihydroergocryptine mesilateHelp
Entry
D07836                      Drug                                   

Name
Dihydroergocryptine mesilate;
Almirid (TN)
Formula
C32H43N5O5. CH4SO3
Exact mass
673.3145
Mol weight
673.82
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Remark
ATC code: N04BC03
Chemical structure group: DG01329
Efficacy
Antiparkinsonian, Vasodilator, Dopamine receptor agonist
Comment
Ergot alkaloid
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Drug interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N04 ANTI-PARKINSON DRUGS
   N04B DOPAMINERGIC AGENTS
    N04BC Dopamine agonists
     N04BC03 Dihydroergocryptine mesylate
      D07836  Dihydroergocryptine mesilate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D07836  Dihydroergocryptine mesilate
BRITE hierarchy
Other DBs
CAS: 14271-05-7
PubChem: 96024533
ChEMBL: CHEMBL3707289
LigandBox: D07836
NIKKAJI: J220.476B
LinkDB All DBs
KCF data Show

ATOM        47
            1   C1z C    22.3300  -15.9600
            2   N1y N    22.3300  -17.2200
            3   C1y C    23.4500  -15.3300
            4   O2x O    21.2100  -15.3300
            5   O1a O    22.3300  -14.0000
            6   C1y C    23.4500  -17.9200
            7   C5x C    20.0900  -17.2900
            8   N1y N    24.5000  -15.9600
            9   C1x C    23.4500  -14.0000
            10  C1z C    20.0900  -15.9600
            11  C5x C    24.5000  -17.2200
            12  O5x O    19.1100  -18.1300
            13  C1x C    25.6200  -15.3300
            14  C1x C    25.6200  -14.0000
            15  N1b N    18.4800  -15.2600
            16  C1c C    20.0900  -13.5100
            17  O5x O    25.6200  -17.9200
            18  C5a C    17.0100  -15.9600
            19  C1y C    17.0100  -17.2200
            20  O5a O    15.8900  -15.2600
            21  C1x C    15.8900  -17.9200
            22  C1x C    18.1300  -17.9200
            23  C1y C    15.8900  -19.1100
            24  N1y N    18.1300  -19.1100
            25  C8y C    14.7700  -19.7400
            26  C1y C    17.0100  -19.7400
            27  C1a C    19.1800  -19.7400
            28  C8y C    14.7700  -21.0700
            29  C8x C    13.7200  -19.1100
            30  C1x C    17.0100  -21.0700
            31  C8y C    15.8900  -21.7000
            32  C8y C    13.7200  -21.7000
            33  C8x C    12.6000  -19.7400
            34  C8x C    15.8900  -23.0300
            35  N4x N    13.7200  -23.0300
            36  C8x C    12.6000  -21.0700
            37  C1a C    21.2800  -12.8800
            38  C1a C    18.9000  -12.8800
            39  C1b C    23.4500  -19.2500
            40  C1c C    24.6400  -19.9500
            41  C1a C    25.8300  -19.2500
            42  C1a C    24.6400  -21.3500
            43  S4a S    32.8300  -18.3400
            44  O1d O    32.8300  -16.9400
            45  O1d O    32.8300  -19.7400
            46  O1d O    31.4300  -18.3400
            47  C1a C    34.2300  -18.3400
BOND        52
            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
            46   39  40 1
            47   40  41 1
            48   40  42 1
            49   43  44 2
            50   43  45 2
            51   43  46 1
            52   43  47 1

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KEGG   DRUG: DihydroergocryptineHelp
Entry
D07835                      Drug                                   

Name
Dihydroergocryptine
Formula
C32H43N5O5
Exact mass
577.3264
Mol weight
577.7143
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
 DG01967  Antiparkinson agent
Remark
Chemical structure group: DG01329
Efficacy
Antiparkinsonian, Vasodilator, Dopamine receptor agonist
Comment
Ergot alkaloid
Target
DRD2 [HSA:1813] [KO:K04145]
  Pathway
hsa04024  cAMP signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04728  Dopaminergic synapse
Interaction
Drug interaction
Structure map
map07057  Antiparkinsonian agents
Brite
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Dopamine
    DRD2
     D07835  Dihydroergocryptine
BRITE hierarchy
Other DBs
CAS: 25447-66-9
PubChem: 96024532
ChEMBL: CHEMBL1743263
LigandBox: D07835
NIKKAJI: J2.292F
LinkDB All DBs
KCF data Show

ATOM        42
            1   C1z C    26.8800  -15.9600
            2   N1y N    26.8800  -17.2200
            3   C1y C    28.0000  -15.3300
            4   O2x O    25.7600  -15.3300
            5   O1a O    26.8800  -14.0000
            6   C1y C    28.0000  -17.9200
            7   C5x C    24.6400  -17.2900
            8   N1y N    29.1200  -15.9600
            9   C1x C    28.0000  -14.0000
            10  C1z C    24.6400  -15.9600
            11  C5x C    29.1200  -17.2200
            12  O5x O    23.6600  -18.2000
            13  C1x C    30.2400  -15.3300
            14  C1x C    30.2400  -14.0000
            15  N1b N    22.9600  -15.2600
            16  C1c C    24.6400  -13.5100
            17  O5x O    30.2400  -17.9200
            18  C5a C    21.4900  -15.9600
            19  C1y C    21.4900  -17.2200
            20  O5a O    20.3700  -15.2600
            21  C1x C    20.3700  -17.9200
            22  C1x C    22.6100  -17.9200
            23  C1y C    20.3700  -19.1800
            24  N1y N    22.6100  -19.1800
            25  C8y C    19.2500  -19.8100
            26  C1y C    21.4900  -19.8100
            27  C1a C    23.7300  -19.8100
            28  C8y C    19.2500  -21.1400
            29  C8x C    18.1300  -19.1800
            30  C1x C    21.4900  -21.1400
            31  C8y C    20.3700  -21.7700
            32  C8y C    18.1300  -21.7700
            33  C8x C    17.0100  -19.8100
            34  C8x C    20.3700  -23.1000
            35  N4x N    18.1300  -23.1000
            36  C8x C    17.0100  -21.1400
            37  C1a C    25.8300  -12.8100
            38  C1a C    23.4500  -12.8100
            39  C1b C    28.0000  -19.3200
            40  C1c C    29.2124  -20.0200
            41  C1a C    30.4079  -19.3296
            42  C1a C    29.2125  -21.4198
BOND        48
            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
            46   39  40 1
            47   40  41 1
            48   40  42 1

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