KEGG   DRUG: Ingenol mebutate
Entry
D09393                      Drug                                   
Name
Ingenol mebutate (USAN);
Picato (TN)
Formula
C25H34O6
Exact mass
430.2355
Mol weight
430.5339
Structure
Simcomp
Remark
ATC code: D06BX02
Chemical structure group: DG02915
Efficacy
Antineoplastic
  Disease
Actinic keratosis [DS:H02429]
Comment
Ingenol [CPD:C09112] derivative
Treatment of actinic keratosis
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 D DERMATOLOGICALS
  D06 ANTIBIOTICS AND CHEMOTHERAPEUTICS FOR DERMATOLOGICAL USE
   D06B CHEMOTHERAPEUTICS FOR TOPICAL USE
    D06BX Other chemotherapeutics
     D06BX02 Ingenol mebutate
      D09393  Ingenol mebutate (USAN)
USP drug classification [BR:br08302]
 Dermatological Agents
  Dermatological Agents, Other
   Warts and Actinic Keratosis Agents
    Ingenol mebutate
     D09393  Ingenol mebutate (USAN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D09393
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D09393
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D09393
Other DBs
CAS: 75567-37-2
PubChem: 96026073
ChEBI: 228675 66913
PDB-CCD: WUD[PDBj]
LigandBox: D09393
KCF data

ATOM        31
            1   C1z C    19.2500  -22.6100
            2   C1z C    19.2500  -24.0100
            3   C1y C    20.4400  -24.7100
            4   C2y C    21.7000  -24.0100
            5   C1x C    21.7000  -22.6100
            6   C1y C    20.4400  -21.9100
            7   C2x C    22.8900  -24.7100
            8   C1y C    24.0800  -24.0100
            9   C1y C    24.0800  -22.6100
            10  C1y C    22.8900  -21.9100
            11  C2x C    17.9200  -22.1900
            12  C2y C    17.0800  -23.3100
            13  C1y C    17.9200  -24.4300
            14  O7a O    17.5000  -25.7600
            15  C7a C    16.1000  -25.7600
            16  O6a O    15.4000  -24.5700
            17  C2c C    15.4700  -27.0200
            18  C2b C    14.0700  -27.0200
            19  C1a C    16.1700  -28.2100
            20  C1a C    13.3700  -25.8300
            21  C1a C    15.6800  -23.3100
            22  C1a C    20.0900  -20.7900
            23  O1a O    19.1100  -25.4100
            24  O1a O    20.4400  -26.1100
            25  C1b C    21.7000  -25.4100
            26  O1a O    22.8900  -26.1100
            27  C1z C    24.0800  -21.2100
            28  C1a C    24.0800  -19.8100
            29  C1a C    25.2924  -20.5100
            30  C5x C    19.2723  -17.3023
            31  O5x O    18.8414  -15.9510
BOND        34
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     5   6 1
            5     1   6 1
            6     4   7 2
            7     7   8 1
            8     8   9 1
            9     9  10 1
            10    5  10 1
            11    1  11 1
            12   11  12 2
            13   12  13 1
            14    2  13 1
            15   13  14 1 #Up
            16   14  15 1
            17   15  16 2
            18   15  17 1
            19   17  18 2
            20   17  19 1
            21   18  20 1
            22   12  21 1
            23    6  22 1 #Down
            24    2  23 1 #Up
            25    3  24 1 #Up
            26    4  25 1
            27   25  26 1
            28   10  27 1 #Up
            29   27  28 1
            30   27  29 1
            31    9  27 1 #Up
            32    1  30 1 #Down
            33    8  30 1 #Up
            34   30  31 2

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Ontology (5)   
   KEGG BRITE (5)   
Disease (1)   
   KEGG DISEASE (1)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (4)   
   PubChem (1)   
   ChEBI (2)   
   PDB-CCD (1)   
All databases (12)   

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