KEGG   DRUG: Tretinoin tocoferilHelp
Entry
D01516                      Drug                                   

Name
Tretinoin tocoferil (JAN);
Tocoretinate
Formula
C49H76O3
Exact mass
712.5794
Mol weight
713.1259
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01604  Retinol derivative
Remark
Same as: C12967
Therapeutic category: 2699
ATC code: D10AD01 L01XX14
Chemical structure group: DG00433
Product (DG00433): D00094<JP/US> D01516<JP>
Efficacy
Anti-ulcerative (skin), Retinoic acid receptor (RAR) agonist
Comment
Retinol derivative
Target
NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
  Pathway
hsa04659  Th17 cell differentiation
Interaction
Drug interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D10 ANTI-ACNE PREPARATIONS
   D10A ANTI-ACNE PREPARATIONS FOR TOPICAL USE
    D10AD Retinoids for topical use in acne
     D10AD01 Tretinoin
      D01516  Tretinoin tocoferil (JAN) <JP>
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX14 Tretinoin
      D01516  Tretinoin tocoferil (JAN) <JP>
USP drug classification [BR:br08302]
 Antineoplastics
  Retinoids
   Tretinoin
    D01516  Tretinoin tocoferil (JAN)
 Dermatological Agents
  Acne and Rosacea Agents
   Retinoids
    Tretinoin
     D01516  Tretinoin tocoferil (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  26  Epidermides
   269  Miscellaneous
    2699  Others
     D01516  Tretinoin tocoferil (JAN)
Risk category of Japanese OTC drugs [BR:br08312]
 Third-class OTC drugs
  Inorganic and organic chemicals
   Tretinoin tocoferil
    D01516  Tretinoin tocoferil (JAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Retinoic acid receptor (RAR)
    NR1B (RAR)
     D01516  Tretinoin tocoferil (JAN) <JP>
BRITE hierarchy
Other DBs
CAS: 40516-48-1
PubChem: 7848579
ChEBI: 32240
ChEMBL: CHEMBL262520
LigandBox: D01516
NIKKAJI: J561.974B
KCF data Show

ATOM        52
            1   C2y C     8.4700  -22.8900
            2   C1z C     7.2100  -22.1900
            3   C2y C     8.4700  -24.3600
            4   C1x C     6.0200  -22.8900
            5   C1a C     7.9100  -21.0000
            6   C1a C     6.5100  -21.0000
            7   C1x C     7.2100  -25.0600
            8   C1a C     9.6600  -25.0600
            9   C1x C     6.0200  -24.3600
            10  C2b C     9.6600  -22.1900
            11  C2b C    10.8500  -22.8900
            12  C2c C    12.1100  -22.1900
            13  C2b C    13.3000  -22.8900
            14  C2b C    14.4900  -22.1900
            15  C2b C    15.6800  -22.8900
            16  C2c C    16.9400  -22.1900
            17  C2b C    18.1300  -22.8900
            18  C7a C    19.3200  -22.1900
            19  O7a O    20.5100  -22.8900
            20  O6a O    19.3200  -20.7900
            21  C8y C    21.7700  -22.1900
            22  C1a C    12.1100  -20.7900
            23  C1a C    16.9400  -20.7900
            24  C8y C    22.9600  -22.8900
            25  C8y C    22.9600  -20.0900
            26  C8y C    21.7700  -20.7900
            27  C8y C    24.1500  -20.7900
            28  C8y C    24.1500  -22.1900
            29  C1x C    25.4100  -22.8900
            30  C1x C    26.6000  -22.1900
            31  C1z C    26.6000  -20.7900
            32  O2x O    25.4100  -20.0900
            33  C1a C    20.5100  -20.0900
            34  C1a C    22.9600  -18.6900
            35  C1a C    22.9600  -24.2900
            36  C1b C    27.7900  -20.0900
            37  C1b C    28.9100  -20.7900
            38  C1b C    30.1700  -20.0900
            39  C1c C    31.3600  -20.7900
            40  C1b C    32.5500  -20.0900
            41  C1b C    33.8100  -20.7900
            42  C1b C    35.0000  -20.0900
            43  C1c C    36.1900  -20.7900
            44  C1b C    37.3800  -20.0900
            45  C1b C    38.6400  -20.7900
            46  C1a C    27.7900  -21.4900
            47  C1a C    31.3600  -22.1900
            48  C1a C    36.1900  -22.1900
            49  C1b C    39.8300  -20.0900
            50  C1c C    41.0200  -20.7900
            51  C1a C    42.2800  -20.0900
            52  C1a C    41.0200  -22.1900
BOND        54
            1    27  25 1
            2    25  26 2
            3    26  21 1
            4    12  13 2
            5     2   5 1
            6    13  14 1
            7     2   6 1
            8    14  15 2
            9     3   7 1
            10   27  28 2
            11   28  29 1
            12   29  30 1
            13   30  31 1
            14   31  32 1
            15   32  27 1
            16   15  16 1
            17   26  33 1
            18    3   8 1
            19   25  34 1
            20   16  17 2
            21   24  35 1
            22    4   9 1
            23   31  36 1
            24   17  18 1
            25   36  37 1
            26    7   9 1
            27   37  38 1
            28   18  19 1
            29   38  39 1
            30   39  40 1
            31   18  20 2
            32   40  41 1
            33    1  10 1
            34   41  42 1
            35   19  21 1
            36   42  43 1
            37    1   2 1
            38   43  44 1
            39   12  22 1
            40   44  45 1
            41   10  11 2
            42   31  46 1 #Up
            43   16  23 1
            44   39  47 1 #Up
            45    1   3 2
            46   43  48 1 #Up
            47   11  12 1
            48   45  49 1
            49    2   4 1
            50   49  50 1
            51   21  24 2
            52   50  51 1
            53   24  28 1
            54   50  52 1

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