KEGG   DRUG: DihydroergocristineHelp
Entry
D07834                      Drug                                   

Name
Dihydroergocristine (BAN)
Formula
C35H41N5O5
Exact mass
611.3108
Mol weight
611.7305
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
  DG01963  Vasodilator, ergot alkaloid
Remark
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
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C04 PERIPHERAL VASODILATORS
   C04A PERIPHERAL VASODILATORS
    C04AE Ergot alkaloids
     C04AE04 Dihydroergocristine
      D07834  Dihydroergocristine (BAN)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D07834  Dihydroergocristine (BAN)
    ADRA2
     D07834  Dihydroergocristine (BAN)
BRITE hierarchy
Other DBs
CAS: 17479-19-5
PubChem: 96024531
ChEBI: 59912
ChEMBL: CHEMBL601773
LigandBox: D07834
NIKKAJI: J984I
KCF data Show

ATOM        45
            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  C1b C    28.0000  -19.1800
            13  O5x O    23.6600  -18.2000
            14  C1x C    30.2400  -15.3300
            15  C1x C    30.2400  -14.0000
            16  N1b N    22.9600  -15.2600
            17  C1c C    24.6400  -13.5100
            18  O5x O    30.2400  -17.9200
            19  C8y C    29.0500  -19.8800
            20  C5a C    21.4900  -15.9600
            21  C8x C    29.0500  -21.1400
            22  C8x C    30.1700  -19.1800
            23  C1y C    21.4900  -17.2200
            24  O5a O    20.3700  -15.2600
            25  C8x C    30.1700  -21.7700
            26  C8x C    31.2900  -19.8800
            27  C1x C    20.3700  -17.9200
            28  C1x C    22.6100  -17.9200
            29  C8x C    31.2900  -21.1400
            30  C1y C    20.3700  -19.1800
            31  N1y N    22.6100  -19.1800
            32  C8y C    19.2500  -19.8100
            33  C1y C    21.4900  -19.8100
            34  C1a C    23.7300  -19.8100
            35  C8y C    19.2500  -21.1400
            36  C8x C    18.1300  -19.1800
            37  C1x C    21.4900  -21.1400
            38  C8y C    20.3700  -21.7700
            39  C8y C    18.1300  -21.7700
            40  C8x C    17.0100  -19.8100
            41  C8x C    20.3700  -23.1000
            42  N4x N    18.1300  -23.1000
            43  C8x C    17.0100  -21.1400
            44  C1a C    25.8300  -12.8100
            45  C1a C    23.4500  -12.8100
BOND        52
            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

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