KEGG   COMPOUND: C01375Help
Entry
C01375                      Compound                               

Name
Tacrolimus;
FK506;
FK 506
Formula
C44H69NO12
Exact mass
803.482
Mol weight
804.0182
Structure
Mol fileKCF fileDB searchJmolKegDraw
Sequence
0 Ska  1 Mtk  2 Mtk  3 Man  4 Pyd  5 Mte  6 Mte  7 Mak  8 Mae
9 Mtn  10 Man  11 Pip
  Gene
0-4 fkbB [UP:Q9ZGA4]; 5-6 fkbC; 7-10 fkbA [UP:P95814]; 11 fkbP
[UP:Q9ZGA6]
  Organism
Streptomyces sp. MA6548
  Type
PKNRP
Remark
Same as: 
Comment
4 Pyd is modified by vinyl. (allylmalonyl-CoA extension unit)
Pathway
Type I polyketide structures
Brite
Lipids [BR:br08002]
 PK  Polyketides
  PK04 Macrolides and lactone polyketides
   C01375  Tacrolimus
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D11 OTHER DERMATOLOGICAL PREPARATIONS
   D11A OTHER DERMATOLOGICAL PREPARATIONS
    D11AH Agents for dermatitis, excluding corticosteroids
     D11AH01 Tacrolimus
      D08556  Tacrolimus (INN)
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L04 IMMUNOSUPPRESSANTS
   L04A IMMUNOSUPPRESSANTS
    L04AD Calcineurin inhibitors
     L04AD02 Tacrolimus
      D08556  Tacrolimus (INN)
USP drug classification [BR:br08302]
 Dermatological Agents
  Tacrolimus
   D08556  Tacrolimus (INN)
 Immunological Agents
  Immune Suppressants
   Tacrolimus
    D08556  Tacrolimus (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Hydrolases
   calcineurin
    Tacrolimus
     D08556  Tacrolimus (INN)
Cytochrome P450 interactions [BR:br08309]
 CYP inhbitors
  CYP3A
   Tacrolimus
    D08556  Tacrolimus (INN)
 CYP substrates
  CYP3A4
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A5
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A7
   Tacrolimus
    D08556  Tacrolimus (INN)
  CYP3A
   Tacrolimus
    D08556  Tacrolimus (INN)
 Transporter inhibitors
  ABCB1
   Tacrolimus
    D08556  Tacrolimus (INN)
BRITE hierarchy
Other DBs
CAS: 
104987-11-3
PubChem: 
ChEBI: 
LIPIDMAPS: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        57
            1   C2c C    19.9500  -13.0200
            2   C2b C    19.9500  -11.6200
            3   C1y C    18.7600  -10.9200
            4   C1x C    18.7600   -9.5200
            5   C1x C    17.5000   -8.8200
            6   C1y C    16.3100   -9.5200
            7   C1y C    16.3100  -10.9200
            8   C1x C    17.5000  -11.6200
            9   O2a O    15.1200  -11.6200
            10  O1a O    15.1200   -8.8200
            11  C1a C    13.9300  -10.9200
            12  C1c C    21.1400  -13.7200
            13  C1a C    18.7600  -13.7200
            14  C1c C    22.3300  -13.0200
            15  C1c C    23.5200  -13.7200
            16  C1b C    23.5200  -15.1200
            17  C5a C    24.8500  -15.6800
            18  C1c C    25.4800  -17.0100
            19  C2b C    24.7800  -18.2700
            20  C2c C    23.5200  -18.9700
            21  C1a C    22.3300  -18.2700
            22  C1b C    23.5200  -20.3700
            23  C1c C    22.3300  -21.0700
            24  C1a C    21.1400  -20.3700
            25  C1b C    23.0300  -22.2600
            26  C1c C    22.0500  -23.3100
            27  C1y C    20.7200  -22.9600
            28  C1y C    19.7400  -23.9400
            29  C1x C    18.4100  -23.5900
            30  C1y C    18.0600  -22.2600
            31  C1z C    19.0400  -21.2800
            32  O2x O    20.3700  -21.6300
            33  O2a O    20.0900  -25.2700
            34  O2a O    22.4000  -24.6400
            35  C1a C    23.7300  -25.0600
            36  C1a C    19.1100  -26.2500
            37  O1a O    20.2300  -20.6500
            38  C5a C    18.3400  -20.0900
            39  C5a C    19.0400  -18.8300
            40  N1y N    18.3400  -17.6400
            41  C1x C    16.9400  -17.6400
            42  C1y C    19.0400  -16.4500
            43  C1x C    18.3400  -15.1900
            44  C1x C    16.9400  -15.1900
            45  C1x C    16.2400  -16.3800
            46  O5a O    20.4399  -18.8128
            47  O5a O    16.9401  -20.1072
            48  C1a C    16.7085  -21.8946
            49  C7a C    20.4400  -16.4500
            50  O6a O    21.1400  -17.6624
            51  O7a O    21.1400  -15.2376
            52  C1a C    22.3300  -11.6200
            53  O1a O    24.7353  -13.0249
            54  O5a O    25.8880  -14.9486
            55  C1b C    26.8793  -17.0553
            56  C2b C    27.6074  -15.8838
            57  C2a C    28.9795  -15.8586
BOND        60
            1     1   2 2
            2     3   2 1 #Up
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     6   7 1
            7     7   8 1
            8     3   8 1
            9     7   9 1 #Up
            10    6  10 1 #Down
            11    9  11 1
            12    1  12 1
            13    1  13 1
            14   12  14 1
            15   14  15 1
            16   15  16 1
            17   16  17 1
            18   17  18 1
            19   18  19 1
            20   19  20 2
            21   20  21 1
            22   20  22 1
            23   22  23 1
            24   23  24 1 #Up
            25   23  25 1
            26   25  26 1
            27   26  27 1
            28   27  28 1
            29   28  29 1
            30   29  30 1
            31   30  31 1
            32   31  32 1
            33   32  27 1
            34   28  33 1 #Up
            35   26  34 1 #Down
            36   34  35 1
            37   33  36 1
            38   31  37 1 #Up
            39   31  38 1
            40   38  39 1
            41   41  40 1
            42   40  42 1
            43   42  43 1
            44   43  44 1
            45   44  45 1
            46   41  45 1
            47   39  40 1
            48   39  46 2
            49   38  47 2
            50   30  48 1 #Up
            51   42  49 1
            52   49  50 2
            53   49  51 1
            54   12  51 1 #Down
            55   14  52 1 #Down
            56   15  53 1 #Up
            57   17  54 2
            58   18  55 1 #Down
            59   55  56 1
            60   56  57 2

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