KEGG   DRUG: Dihydroergocristine mesilate
Entry
D07833                      Drug                                   

Name
Dihydroergocristine mesilate (BAN);
Diertine (TN)
Formula
C35H41N5O5. CH4SO3
Exact mass
707.2989
Mol weight
707.8362
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
  DG01963  Vasodilator, ergot alkaloid
Remark
Same as: C13168
ATC code: C04AE04
Chemical structure group: DG00284
Efficacy
Vasodilator (peripheral)
Comment
Ergot alkaloid derivative
Target
ADRA1 [HSA:148 147 146] [KO:K04135 K04136 K04137]
ADRA2 [HSA:150 151 152] [KO:K04138 K04139 K04140]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
hsa04270  Vascular smooth muscle contraction
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C04 PERIPHERAL VASODILATORS
   C04A PERIPHERAL VASODILATORS
    C04AE Ergot alkaloids
     C04AE04 Dihydroergocristine
      D07833  Dihydroergocristine mesilate (BAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D07833  Dihydroergocristine mesilate (BAN)
    ADRA2
     D07833  Dihydroergocristine mesilate (BAN)
Other DBs
CAS: 24730-10-7
PubChem: 96024530
ChEBI: 31490
ChEMBL: CHEMBL1255837
LigandBox: D07833
NIKKAJI: J290.056D
LinkDB
KCF data

ATOM        50
            1   C1z C    23.6600  -15.9600
            2   N1y N    23.6600  -17.2200
            3   C1y C    24.7800  -15.3300
            4   O2x O    22.5400  -15.3300
            5   O1a O    23.6600  -14.0000
            6   C1y C    24.7800  -17.9200
            7   C5x C    21.4200  -17.2900
            8   N1y N    25.9000  -15.9600
            9   C1x C    24.7800  -14.0000
            10  C1z C    21.4200  -15.9600
            11  C5x C    25.9000  -17.2200
            12  C1b C    24.7800  -19.1800
            13  O5x O    20.4400  -18.2000
            14  C1x C    27.0200  -15.3300
            15  C1x C    27.0200  -14.0000
            16  N1b N    19.7400  -15.2600
            17  C1c C    21.4200  -13.5100
            18  O5x O    27.0200  -17.9200
            19  C8y C    25.8300  -19.8800
            20  C5a C    18.2700  -15.9600
            21  C8x C    25.8300  -21.1400
            22  C8x C    26.9500  -19.1800
            23  C1y C    18.2700  -17.2200
            24  O5a O    17.1500  -15.2600
            25  C8x C    26.9500  -21.7700
            26  C8x C    28.0700  -19.8800
            27  C1x C    17.1500  -17.9200
            28  C1x C    19.3900  -17.9200
            29  C8x C    28.0700  -21.1400
            30  C1y C    17.1500  -19.1800
            31  N1y N    19.3900  -19.1800
            32  C8y C    16.0300  -19.8100
            33  C1y C    18.2700  -19.8100
            34  C1a C    20.5100  -19.8100
            35  C8y C    16.0300  -21.1400
            36  C8x C    14.9100  -19.1800
            37  C1x C    18.2700  -21.1400
            38  C8y C    17.1500  -21.7700
            39  C8y C    14.9100  -21.7700
            40  C8x C    13.7900  -19.8100
            41  C8x C    17.1500  -23.1000
            42  N4x N    14.9100  -23.1000
            43  C8x C    13.7900  -21.1400
            44  C1a C    22.6100  -12.8100
            45  C1a C    20.2300  -12.8100
            46  S4a S    33.1800  -17.9200
            47  C1a C    31.7800  -17.8500
            48  O1d O    34.5800  -17.9200
            49  O1d O    33.1800  -16.5200
            50  O1d O    33.1800  -19.2500
BOND        56
            1     4  10 1
            2     6  11 1
            3     6  12 1 #Down
            4     7  13 2
            5     8  14 1
            6     9  15 1
            7    10  16 1
            8    10  17 1 #Up
            9    11  18 2
            10   12  19 1
            11   16  20 1
            12   19  21 2
            13   19  22 1
            14   23  20 1 #Up
            15   20  24 2
            16   21  25 1
            17   22  26 2
            18   23  27 1
            19   23  28 1
            20   25  29 2
            21   27  30 1
            22   28  31 1
            23   30  32 1
            24   30  33 1
            25   31  34 1
            26   32  35 1
            27   32  36 2
            28   33  37 1
            29   35  38 1
            30   35  39 2
            31   36  40 1
            32   38  41 2
            33   39  42 1
            34   39  43 1
            35    7  10 1
            36    8  11 1
            37   14  15 1
            38   26  29 1
            39   31  33 1
            40   37  38 1
            41   40  43 2
            42   41  42 1
            43   17  44 1
            44   17  45 1
            45    1   2 1
            46    1   3 1
            47    1   4 1
            48    1   5 1 #Down
            49    2   6 1
            50    2   7 1
            51    3   8 1
            52    3   9 1
            53   46  47 1
            54   46  48 1
            55   46  49 2
            56   46  50 2

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