KEGG   DRUG: Prednival
Entry
D05603                      Drug                                   

Name
Prednival (USAN)
Formula
C26H36O6
Exact mass
444.2512
Mol weight
444.5604
Structure
Simcomp
Efficacy
Anti-inflammatory, Glucocorticoid receptor agonist
Target
NR3C1 (GR) [HSA:2908] [KO:K05771]
  Pathway
hsa04080  Neuroactive ligand-receptor interaction
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C1 (GR)
     D05603  Prednival (USAN)
Other DBs
CAS: 15180-00-4
PubChem: 47207266
ChEMBL: CHEMBL2104719 CHEMBL68462
LigandBox: D05603
NIKKAJI: J8.532D
LinkDB
KCF data

ATOM        32
            1   C2x C    18.8829  -19.7684
            2   C5x C    18.8829  -21.1314
            3   C2x C    20.0633  -21.8129
            4   C2y C    21.2437  -21.1314
            5   C1z C    21.2437  -19.7684
            6   C2x C    20.0633  -19.0868
            7   C1x C    22.4241  -21.8129
            8   C1x C    23.6045  -21.1314
            9   C1y C    23.6045  -19.7684
            10  C1y C    22.4241  -19.0868
            11  C1y C    24.7850  -19.0868
            12  C1z C    24.7850  -17.7238
            13  C1x C    23.6045  -17.0423
            14  C1y C    22.4241  -17.7238
            15  C1x C    27.1457  -19.0868
            16  C1x C    27.1457  -17.7238
            17  C1z C    25.9654  -17.0423
            18  O5x O    17.7025  -21.8129
            19  C1a C    21.2437  -18.4053
            20  O1a O    21.2457  -17.0435
            21  C1a C    24.7850  -16.3608
            22  C5a C    25.9654  -15.3348
            23  O7a O    27.1457  -16.3608
            24  C1b C    27.1497  -14.6511
            25  O5a O    24.7889  -14.6555
            26  O1a O    28.3156  -15.3243
            27  C7a C    28.3773  -17.0716
            28  C1b C    29.5655  -16.3853
            29  O6a O    28.3776  -18.4797
            30  C1b C    30.7566  -17.0728
            31  C1b C    31.9458  -16.3859
            32  C1a C    33.1364  -17.0731
BOND        35
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            6     1   6 2
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 2
            22    5  19 1 #Up
            23   14  20 1 #Up
            24   12  21 1 #Up
            25   17  22 1 #Up
            26   17  23 1 #Down
            27   22  24 1
            28   22  25 2
            29   24  26 1
            30   23  27 1
            31   27  28 1
            32   27  29 2
            33   28  30 1
            34   30  31 1
            35   31  32 1

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