KEGG   COMPOUND: C14055Help
Entry
C14055                      Compound                               

Name
Dihydroergotoxine mesylate;
Dihydroergotoxine mesilate;
Ergoloid mesylates
Formula
C28H34N5O5R. CH4SO3
Structure
Mol fileKCF fileDB search
Remark
Same as: D02268
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]
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 classes of therapeutic agents [br08360.html]
 Cardiovascular agents
  D02268
BRITE hierarchy
Other DBs
CAS: 8067-24-1
PubChem: 854293
ChEBI: 34706
NIKKAJI: J323.057K
LinkDB All DBs
KCF data Show

ATOM        44
            1   C1z C    21.1206  -15.1100
            2   N1y N    21.1206  -16.3864
            3   C1y C    22.2147  -14.4262
            4   O2x O    19.9810  -14.4262
            5   O1a O    21.0751  -13.3081
            6   C1y C    22.2147  -17.0245
            7   C5x C    18.8413  -16.3864
            8   N1y N    23.3543  -15.1100
            9   C1x C    22.2147  -13.1497
            10  C1z C    18.8413  -15.1100
            11  C5x C    23.3543  -16.3407
            12  O5x O    17.9753  -17.2525
            13  C1x C    24.4028  -14.4718
            14  C1x C    24.4028  -13.1497
            15  N1b N    17.2458  -14.3806
            16  C1c C    18.8413  -12.6685
            17  O5x O    24.4028  -17.0245
            18  C5a C    15.7870  -15.0643
            19  C1y C    15.7870  -16.3864
            20  O5a O    14.6475  -14.4262
            21  C1x C    14.6475  -17.0245
            22  C1x C    16.8812  -17.0245
            23  C1y C    14.6475  -18.3010
            24  N1y N    16.8812  -18.3010
            25  C8y C    13.5534  -18.8936
            26  C1y C    15.7870  -18.9392
            27  C1a C    18.0208  -18.9392
            28  C8y C    13.5534  -20.2156
            29  C8x C    12.4593  -18.3010
            30  C1x C    15.7870  -20.2156
            31  C8y C    14.6475  -20.8538
            32  C8y C    12.4593  -20.8538
            33  C8x C    11.3653  -18.8936
            34  C8x C    14.6475  -22.1302
            35  N4x N    12.4593  -22.1302
            36  C8x C    11.3653  -20.2156
            37  C1a C    20.0266  -11.9848
            38  C1a C    17.7017  -11.9848
            39  R   R    22.2230  -18.3911
            40  S4a S    30.8828  -17.1573
            41  C1a C    29.5117  -17.1573
            42  O1d O    32.2539  -17.1573
            43  O1d O    30.8828  -15.7862
            44  O1d O    30.8828  -18.5284
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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