KEGG   DRUG: Ergoloid mesylatesHelp
Entry
D02268                      Drug                                   

Name
Ergoloid mesylates (USP);
Dihydroergotoxine mesilate (JP17);
Circanol (TN);
Hydergine (TN);
Inorter (TN)
Formula
C28H34N5O5R. CH4SO3
Structure
Mol fileKCF fileDB search
Simcomp 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
Drug 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
BRITE hierarchy
Other DBs
CAS: 8067-24-1
PubChem: 7849327
ChEBI: 34706
DrugBank: DB01049
NIKKAJI: J323.057K
LinkDB All DBs
KCF data Show

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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