KEGG   DRUG: IsotretinoinHelp
Entry
D00348                      Drug                                   

Name
Isotretinoin (USP);
Absorica (TN);
Accutane (TN);
Sotret (TN)
Product
  Generic
Formula
C20H28O2
Exact mass
300.2089
Mol weight
300.4351
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01604  Retinol derivative
Remark
Same as: C07058
ATC code: D10AD04 D10BA01
Chemical structure group: DG00434
Product (DG00434): D00348<US>
Efficacy
Anti-acne, Keratolytic, Retinoic acid receptor (RAR) agonist
Comment
Retinoid
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
      D00348  Isotretinoin (USP) <US>
   D10B ANTI-ACNE PREPARATIONS FOR SYSTEMIC USE
    D10BA Retinoids for treatment of acne
     D10BA01 Isotretinoin
      D00348  Isotretinoin (USP) <US>
USP drug classification [BR:br08302]
 Dermatological Agents
  Isotretinoin
   D00348  Isotretinoin (USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Thyroid hormone like receptors
   Retinoic acid receptor (RAR)
    NR1B (RAR)
     D00348  Isotretinoin (USP) <US>
BRITE hierarchy
Other DBs
CAS: 4759-48-2
PubChem: 7847414
ChEBI: 6067
ChEMBL: CHEMBL547
DrugBank: DB00982
LigandBox: D00348
NIKKAJI: J8.772F
LinkDB All DBs
KCF data Show

ATOM        22
            1   C2y C    20.0200  -21.8400
            2   C1z C    18.7600  -21.1400
            3   C2y C    20.0200  -23.2400
            4   C2b C    21.2100  -21.1400
            5   C1x C    17.5700  -21.8400
            6   C1a C    19.8800  -20.3000
            7   C1a C    17.5000  -20.2300
            8   C1x C    18.7600  -23.9400
            9   C1a C    21.2100  -23.9400
            10  C2b C    22.4000  -21.8400
            11  C1x C    17.5700  -23.2400
            12  C2c C    23.5900  -21.1400
            13  C2b C    24.8500  -21.8400
            14  C1a C    23.5900  -19.7400
            15  C2b C    26.0400  -21.1400
            16  C2b C    27.2300  -21.8400
            17  C2c C    28.4200  -21.1400
            18  C2b C    29.6800  -21.8400
            19  C1a C    28.4200  -19.7400
            20  C6a C    29.6800  -23.2400
            21  O6a O    30.8700  -23.9400
            22  O6a O    28.4200  -23.9400
BOND        22
            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 2
            18   17  19 1
            19   18  20 1
            20   20  21 1
            21   20  22 2
            22    8  11 1

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