KEGG   DRUG: Hexestrol diphosphate sodium
Entry
D07826                      Drug                                   
Name
Hexestrol diphosphate sodium;
Diethylstilbestrol diphosphate tetrasodium salt;
Stilphostrol (TN)
Formula
C18H18O8P2. 4Na
Exact mass
516.0068
Mol weight
516.2373
Structure
Simcomp
Class
Hormonal agent
 DG01584  Estrogen receptor agonist
Remark
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
Structure map
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
      D07826  Hexestrol diphosphate sodium
    G03CC Estrogens, combinations with other drugs
     G03CC05 Diethylstilbestrol
      D07826  Hexestrol diphosphate sodium
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA01 Diethylstilbestrol
      D07826  Hexestrol diphosphate sodium
     L02AA04 Fosfestrol
      D07826  Hexestrol diphosphate sodium
Drug groups [BR:br08330]
 Hormonal agent
  DG01584  Estrogen receptor agonist
   DG00466  Diethylstilbestrol
    D07826  Hexestrol diphosphate sodium
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07826  Hexestrol diphosphate sodium
Drug groups [BR:br08330]
 Hormonal agent
  DG01584  Estrogen receptor agonist
   DG00466  Diethylstilbestrol
Prodrugs [br08324.html]
 DG00466
Other DBs
CAS: 4719-75-9
PubChem: 96024523
LigandBox: D07826
LinkDB
KCF data

ATOM        32
            1   C2c C    24.2200  -17.2900
            2   C2c C    24.2200  -18.6900
            3   C8y C    22.9600  -16.5900
            4   C1b C    25.4100  -16.5900
            5   C8y C    25.4100  -19.3900
            6   C1b C    22.9600  -19.3900
            7   C8x C    21.7700  -17.2900
            8   C8x C    22.9600  -15.1900
            9   C1a C    26.6000  -17.2900
            10  C8x C    25.4100  -20.7900
            11  C8x C    26.6000  -18.6900
            12  C1a C    21.7700  -18.6900
            13  C8x C    20.5100  -16.5900
            14  C8x C    21.7700  -14.4900
            15  C8x C    26.6000  -21.4900
            16  C8x C    27.8600  -19.3900
            17  C8y C    20.5100  -15.1900
            18  C8y C    27.8600  -20.7900
            19  O2b O    19.3200  -14.4900
            20  O2b O    29.0500  -21.4900
            21  P1b P    18.1300  -15.1900
            22  P1b P    30.2400  -20.7900
            23  O1c O    16.8700  -15.8900
            24  O1c O    17.4300  -13.9300 #-
            25  O1c O    18.8300  -16.3800 #-
            26  O1c O    31.5000  -20.0900
            27  O1c O    29.5400  -19.6000 #-
            28  O1c O    30.9400  -21.9800 #-
            29  Z   Na   16.6600  -11.8300 #+
            30  Z   Na   16.3800  -17.9900 #+
            31  Z   Na   30.3800  -17.5700 #+
            32  Z   Na   30.4500  -24.0800 #+
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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