KEGG   DRUG: Ingenol disoxate
Entry
D11112                      Drug                                   
Name
Ingenol disoxate (USAN/INN)
Formula
C28H37NO7
Exact mass
499.2570
Mol weight
499.59
Structure
Simcomp
Remark
ATC code: D06BX02
Chemical structure group: DG02915
Efficacy
Antineoplastic
Comment
Topical 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
      D11112  Ingenol disoxate (USAN/INN)
Other DBs
CAS: 1383547-60-1
PubChem: 376219036
LinkDB
KCF data

ATOM        36
            1   C1z C    18.5500  -16.7300
            2   C1z C    18.5500  -18.1300
            3   C1y C    19.7400  -18.8300
            4   C2y C    21.0000  -18.1300
            5   C1x C    21.0000  -16.7300
            6   C1y C    19.7400  -16.0300
            7   C2x C    22.1900  -18.8300
            8   C1y C    23.3800  -18.1300
            9   C1y C    23.3800  -16.7300
            10  C1y C    22.1900  -16.0300
            11  C2x C    17.2200  -16.3100
            12  C2y C    16.3800  -17.4300
            13  C1y C    17.2200  -18.5500
            14  O7a O    16.8000  -19.8800
            15  C7a C    15.4000  -19.8800
            16  O6a O    14.7000  -18.6900
            17  C8y C    14.7700  -21.1400
            18  C1a C    14.9800  -17.4300
            19  C1a C    19.3900  -14.9100
            20  O1a O    18.5500  -19.5300
            21  O1a O    19.7400  -20.2300
            22  C1b C    21.0000  -19.5300
            23  O1a O    22.1900  -20.2300
            24  C1z C    23.3800  -15.3300
            25  C1a C    23.3800  -13.9300
            26  C1a C    24.5700  -14.6300
            27  C5x C    18.5500  -11.4100
            28  O5x O    18.1300  -10.0800
            29  C8y C    13.3889  -21.3695
            30  O2x O    13.1804  -22.7539
            31  N5x N    14.4326  -23.3800
            32  C8y C    15.4150  -22.3826
            33  C1b C    12.3721  -20.3680
            34  C1a C    11.0388  -20.7363
            35  C1b C    16.7871  -22.5894
            36  C1a C    17.6550  -21.5014
BOND        40
            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   12  18 1
            20    6  19 1 #Down
            21    2  20 1 #Up
            22    3  21 1 #Up
            23    4  22 1
            24   22  23 1
            25   10  24 1 #Up
            26   24  25 1
            27   24  26 1
            28    9  24 1 #Up
            29    1  27 1 #Down
            30    8  27 1 #Up
            31   27  28 2
            32   17  29 2
            33   29  30 1
            34   30  31 1
            35   31  32 2
            36   17  32 1
            37   29  33 1
            38   33  34 1
            39   32  35 1
            40   35  36 1

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