KEGG   DRUG: Diethylstilbestrol diphosphateHelp
Entry
D00946                      Drug                                   

Name
Diethylstilbestrol diphosphate (USP);
Fosfestrol (JAN/INN);
Stilphostrol (TN)
Formula
C18H22O8P2
Exact mass
428.079
Mol weight
428.31
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
Remark
Same as: C08145
ATC code: G03CB02 G03CC05 L02AA01 L02AA04
Chemical structure group: DG00466
Efficacy
Antineoplastic, Estrogen receptor agonist
Comment
Active form of prodrug: Diethylstilbestrol [DR:D00577]
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Interaction
Drug interaction
Structure map
map07043  Antineoplastics - hormones
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03C ESTROGENS
    G03CB Synthetic estrogens, plain
     G03CB02 Diethylstilbestrol
      D00946  Diethylstilbestrol diphosphate (USP)
    G03CC Estrogens, combinations with other drugs
     G03CC05 Diethylstilbestrol
      D00946  Diethylstilbestrol diphosphate (USP)
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA01 Diethylstilbestrol
      D00946  Diethylstilbestrol diphosphate (USP)
     L02AA04 Fosfestrol
      D00946  Diethylstilbestrol diphosphate (USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00946  Diethylstilbestrol diphosphate (USP)
Prodrugs [br08324.html]
 D00946
Prodrugs [br08324.html]
 DG00466
BRITE hierarchy
Other DBs
CAS: 522-40-7
PubChem: 7848009
ChEBI: 4532
ChEMBL: CHEMBL1200598
LigandBox: D00946
NIKKAJI: J6.623K
LinkDB All DBs
KCF data Show

ATOM        28
            1   C2c C    17.1859  -16.2286
            2   C2c C    17.1976  -17.6216
            3   C8y C    15.9677  -15.5350
            4   C1b C    18.3983  -15.5234
            5   C8y C    18.4099  -18.3211
            6   C1b C    15.9909  -18.3211
            7   C8x C    14.7553  -16.2286
            8   C8x C    15.9677  -14.1301
            9   C1a C    19.6109  -16.2169
            10  C8x C    18.4099  -19.7201
            11  C8x C    19.6225  -17.6159
            12  C1a C    14.7786  -17.6275
            13  C8x C    13.5428  -15.5350
            14  C8x C    14.7553  -13.4248
            15  C8x C    19.6283  -20.4196
            16  C8x C    20.8408  -18.3153
            17  C8y C    13.5428  -14.1301
            18  C8y C    20.8408  -19.7143
            19  O2b O    12.3244  -13.4248
            20  O2b O    22.0531  -20.4196
            21  P1b P    11.1121  -14.1184
            22  P1b P    23.2539  -19.7143
            23  O1c O     9.9007  -14.8178
            24  O1c O    10.4203  -12.9147
            25  O1c O    11.8144  -15.3404
            26  O1c O    24.4654  -19.0149
            27  O1c O    22.5627  -18.5267
            28  O1c O    23.9699  -20.9445
BOND        29
            1     1   2 2
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 2
            7     3   8 1
            8     4   9 1
            9     5  10 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 2
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   17  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   14  17 1
            23   16  18 1
            24   21  23 2
            25   21  24 1
            26   21  25 1
            27   22  26 2
            28   22  27 1
            29   22  28 1

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