KEGG   DRUG: Ergoloid mesylates
Entry
D02268                      Drug                                   

Name
Ergoloid mesylates (USP);
Dihydroergotoxine mesilate (JP17);
Circanol (TN);
Hydergine (TN);
Inorter (TN)
Formula
C28H34N5O5R. CH4SO3
Structure
Simcomp
Class
Neuropsychiatric agent
 DG01964  Ergot alkaloid
  DG01963  Vasodilator, ergot alkaloid
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
Same as: C14055
ATC code: C04AE01
Chemical structure group: DG01977
Efficacy
Nootropic, Vasodilator, alpha-Adrenergic receptor antagonist
Comment
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]
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
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C04 PERIPHERAL VASODILATORS
   C04A PERIPHERAL VASODILATORS
    C04AE Ergot alkaloids
     C04AE01 Ergoloid mesylates
      D02268  Ergoloid mesylates (USP)
USP drug classification [BR:br08302]
 Antidementia Agents
  Antidementia Agents, Other
   Ergoloid Mesylates
    D02268  Ergoloid mesylates (USP)
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Adrenaline
    ADRA1
     D02268  Ergoloid mesylates (USP)
    ADRA2
     D02268  Ergoloid mesylates (USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D02268  Dihydroergotoxine mesilate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02268
Other DBs
CAS: 8067-24-1
PubChem: 7849327
ChEBI: 34706
DrugBank: DB01049
NIKKAJI: J323.057K
LinkDB
KCF data

ATOM        44
            1   C1z C    21.0670  -14.5003
            2   N1y N    21.0670  -15.8037
            3   C1y C    22.1842  -13.8021
            4   O2x O    19.9033  -13.8021
            5   O1a O    21.0205  -12.6603
            6   C1y C    22.1842  -16.4553
            7   C5x C    18.7395  -15.8037
            8   N1y N    23.3479  -14.5003
            9   C1x C    22.1842  -12.4986
            10  C1z C    18.7395  -14.5003
            11  C5x C    23.3479  -15.7571
            12  O5x O    17.8551  -16.6882
            13  C1x C    24.4186  -13.8486
            14  C1x C    24.4186  -12.4986
            15  N1b N    17.1102  -13.7555
            16  C1c C    18.7395  -12.0072
            17  O5x O    24.4186  -16.4553
            18  C5a C    15.6206  -14.4537
            19  C1y C    15.6206  -15.8037
            20  O5a O    14.4569  -13.8021
            21  C1x C    14.4569  -16.4553
            22  C1x C    16.7379  -16.4553
            23  C1y C    14.4569  -17.7588
            24  N1y N    16.7379  -17.7588
            25  C8y C    13.3397  -18.3640
            26  C1y C    15.6206  -18.4105
            27  C1a C    17.9016  -18.4105
            28  C8y C    13.3397  -19.7139
            29  C8x C    12.2225  -17.7588
            30  C1x C    15.6206  -19.7139
            31  C8y C    14.4569  -20.3656
            32  C8y C    12.2225  -20.3656
            33  C8x C    11.1053  -18.3640
            34  C8x C    14.4569  -21.6690
            35  N4x N    12.2225  -21.6690
            36  C8x C    11.1053  -19.7139
            37  C1a C    19.9498  -11.3090
            38  C1a C    17.5757  -11.3090
            39  R   R    22.1927  -17.8508
            40  S4a S    31.0356  -16.5909
            41  C1a C    29.6355  -16.5909
            42  O1d O    32.4357  -16.5909
            43  O1d O    31.0356  -15.1909
            44  O1d O    31.0356  -17.9910
BOND        49
            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   40  41 1
            47   40  42 1
            48   40  43 2
            49   40  44 2

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