KEGG   DRUG: Calcipotriol hydrateHelp
Entry
D10198                      Drug                                   

Name
Calcipotriol hydrate (JAN);
Calcipotriol monohydrate;
Calcipotriene hydrate;
Dovonex (TN)
Product
  Generic
Formula
C27H40O3. H2O
Exact mass
430.3083
Mol weight
430.62
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01607  Vitamin D derivatives
  DG01606  Activated vitamin D3
Remark
ATC code: D05AX02
Chemical structure group: DG00394
Product (DG00394): D01125<JP/US> D10198<US>
Product (mixture): D10534<JP/US>
Efficacy
Antipsoriatic, Vitamin D receptor agonist
  Disease
Plaque psoriasis [DS:H01656]
Comment
synthetic derivative of Calcitriol [CPD:C01673]
Target
NR1I1 (VDR) [HSA:7421] [KO:K08539]
  Pathway
hsa04961  Endocrine and other factor-regulated calcium reabsorption
hsa04978  Mineral absorption
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D05 ANTIPSORIATICS
   D05A ANTIPSORIATICS FOR TOPICAL USE
    D05AX Other antipsoriatics for topical use
     D05AX02 Calcipotriol
      D10198  Calcipotriol hydrate (JAN) <US>
USP drug classification [BR:br08302]
 Dermatological Agents
  Dermatological Agents, Other
   Psoriasis Agents
    Calcipotriene
     D10198  Calcipotriol hydrate (JAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Vitamin D3 like receptor
    NR1I1 (VDR)
     D10198  Calcipotriol hydrate (JAN) <US>
BRITE hierarchy
Other DBs
CAS: 147657-22-5
PubChem: 163312231
ChEBI: 90861
LinkDB All DBs
KCF data Show

ATOM        31
            1   C1x C    17.3600  -15.2600
            2   C1x C    17.3600  -16.6600
            3   C2y C    18.5500  -17.3600
            4   C1y C    19.8100  -16.6600
            5   C1z C    19.8100  -15.2600
            6   C1x C    18.5500  -14.5600
            7   C1x C    21.1400  -17.0800
            8   C1x C    21.9100  -15.9600
            9   C1y C    21.1400  -14.8400
            10  C1a C    19.8100  -13.8600
            11  C2b C    18.5500  -18.8300
            12  C2b C    17.3600  -19.5300
            13  C2y C    17.3600  -20.9300
            14  C1x C    16.1700  -21.6300
            15  C1y C    16.1700  -23.0300
            16  C1x C    17.3600  -23.7300
            17  C1y C    18.5500  -23.0300
            18  C2y C    18.5500  -21.6300
            19  C2a C    19.7400  -20.9300
            20  O1a O    14.9800  -23.7300
            21  O1a O    19.7400  -23.7300
            22  C1c C    21.5600  -13.5100
            23  C2b C    22.9600  -13.5100
            24  C1a C    20.7200  -12.3900
            25  C2b C    23.7300  -12.3200
            26  C1c C    25.1300  -12.3200
            27  O1a O    25.8300  -13.5100
            28  C1y C    25.8300  -11.1300
            29  C1x C    27.0200  -10.4300
            30  C1x C    25.8300   -9.7300
            31  O0  O    25.8300  -22.1200
BOND        33
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    5   9 1
            11    5  10 1 #Up
            12    3  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 1
            17   15  16 1
            18   16  17 1
            19   17  18 1
            20   13  18 1
            21   18  19 2
            22   15  20 1 #Down
            23   17  21 1 #Up
            24    9  22 1
            25   22  23 1
            26   22  24 1 #Down
            27   23  25 2
            28   25  26 1
            29   26  27 1 #Down
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   30  28 1

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