KEGG   DRUG: Isotretinoin anisatil
Entry
D04636                      Drug                                   
Name
Isotretinoin anisatil (USAN)
Formula
C29H36O4
Exact mass
448.2614
Mol weight
448.5937
Structure
Class
Vitamin and mineral
 DG01604  Retinol derivative
Remark
ATC code: D10AD04 D10BA01
Chemical structure group: DG00434
Product (DG00434): D00348<US>
Efficacy
Anti-acne, Keratolytic, Retinoic acid receptor (RAR) agonist
Target
NR1B (RAR) [HSA:5914 5915 5916] [KO:K08527 K08528 K08529]
  Pathway
hsa04659  Th17 cell differentiation
Structure map
map07223  Retinoic acid receptor (RAR) and retinoid X receptor (RXR) agonists/antagonists
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
     D10AD04 Isotretinoin
      D04636  Isotretinoin anisatil (USAN)
   D10B ANTI-ACNE PREPARATIONS FOR SYSTEMIC USE
    D10BA Retinoids for treatment of acne
     D10BA01 Isotretinoin
      D04636  Isotretinoin anisatil (USAN)
Drug groups [BR:br08330]
 Vitamin and mineral
  DG01604  Retinol derivative
   DG00434  Isotretinoin
    D04636  Isotretinoin anisatil
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Retinoic acid receptor (RAR)
    NR1B (RAR)
     D04636  Isotretinoin anisatil (USAN)
Drug groups [BR:br08330]
 Vitamin and mineral
  DG01604  Retinol derivative
   DG00434  Isotretinoin
Other DBs
CAS: 127471-94-7
PubChem: 47206479
LigandBox: D04636
KCF data

ATOM        33
            1   C2y C    14.9800  -20.4400
            2   C1z C    13.7900  -19.7400
            3   C2y C    14.9800  -21.8400
            4   C2b C    16.1700  -19.7400
            5   C1x C    12.6000  -20.4400
            6   C1a C    14.8400  -18.9000
            7   C1a C    12.5300  -18.8300
            8   C1x C    13.7900  -22.5400
            9   C1a C    16.1700  -22.5400
            10  C2b C    17.3600  -20.4400
            11  C1x C    12.6000  -21.8400
            12  C2c C    18.5500  -19.7400
            13  C2b C    19.8100  -20.4400
            14  C1a C    18.5500  -18.3400
            15  C2b C    21.0000  -19.7400
            16  C2b C    22.2600  -20.4400
            17  C2c C    23.4500  -19.7400
            18  C1a C    23.4500  -18.3400
            19  C2b C    24.6400  -20.4400
            20  C7a C    24.6400  -21.8400
            21  O6a O    23.4500  -22.5400
            22  O7a O    25.8300  -22.5400
            23  C1b C    27.0200  -21.8400
            24  C5a C    28.2100  -22.5400
            25  C8y C    29.4000  -21.8400
            26  O5a O    28.2100  -23.9400
            27  C8x C    29.4000  -20.4400
            28  C8x C    30.5900  -19.7400
            29  C8y C    31.8500  -20.4400
            30  C8x C    31.8500  -21.8400
            31  C8x C    30.6600  -22.5400
            32  O2a O    33.0400  -19.7400
            33  C1a C    34.3000  -20.4400
BOND        34
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1
            7     3   8 1
            8     3   9 1
            9     4  10 2
            10    5  11 1
            11   10  12 1
            12   12  13 2
            13   12  14 1
            14   13  15 1
            15   15  16 2
            16   16  17 1
            17   17  18 1
            18    8  11 1
            19   17  19 2
            20   19  20 1
            21   20  21 2
            22   20  22 1
            23   22  23 1
            24   23  24 1
            25   24  25 1
            26   24  26 2
            27   25  27 2
            28   27  28 1
            29   28  29 2
            30   29  30 1
            31   30  31 2
            32   25  31 1
            33   29  32 1
            34   32  33 1

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Ontology (3)   
   KEGG BRITE (3)   
Pathway (1)   
   KEGG PATHWAY (1)   
Drug (3)   
   KEGG DGROUP (1)   
   LigandBox (1)   
   SIDER (1)   
Chemical substance (1)   
   PubChem (1)   
Gene (6)   
   KEGG ORTHOLOGY (3)   
   KEGG GENES (3)   
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