KEGG   DRUG: Estradiol benzoateHelp
Entry
D01953                      Drug                                   

Name
Estradiol benzoate (JP17);
Ovahormon (TN)
Formula
C25H28O3
Exact mass
376.2038
Mol weight
376.488
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Enzyme substrate
 DG01633  CYP3A substrate
Remark
Same as: C13444
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Product (mixture): D04465<JP>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estorogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
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
    G03CA Natural and semisynthetic estrogens, plain
     G03CA03 Estradiol
      D01953  Estradiol benzoate (JP17)
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D01953  Estradiol benzoate (JP17)
Classification of Japanese OTC drugs [BR:br08313]
 Agents for integumentary system
  60 Hair remedies (incl. hair growth, hair tonic, anti-dandruff, and antipruritic)
   D01953  Estradiol benzoate (JP17)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol benzoate
    D01953  Estradiol benzoate (JP17)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol benzoate
    D01953  Estradiol benzoate (JP17)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01953  Estradiol benzoate (JP17)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01953  Estradiol benzoate
  D01953  Estradiol benzoate injection (aqueous suspension)
BRITE hierarchy
Other DBs
CAS: 50-50-0
PubChem: 7849015
ChEBI: 77006
ChEMBL: CHEMBL282575
DrugBank: DB00783
LigandBox: D01953
NIKKAJI: J4.439C
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1x C    24.1622  -14.9985
            2   C1y C    24.1622  -16.3696
            3   C1y C    25.3496  -17.0552
            4   C1y C    26.5371  -16.3696
            5   C1z C    26.5371  -14.9985
            6   C1x C    25.3496  -14.3129
            7   C8y C    22.9748  -17.0552
            8   C8y C    22.9748  -18.4263
            9   C1x C    24.1622  -19.1118
            10  C1x C    25.3496  -18.4263
            11  C8x C    21.7873  -16.3696
            12  C8x C    20.5999  -17.0552
            13  C8y C    20.5999  -18.4263
            14  C8x C    21.7873  -19.1118
            15  C1x C    28.9119  -16.3696
            16  C1x C    28.9119  -14.9985
            17  C1y C    27.7245  -14.3129
            18  O7a O    19.4099  -19.1118
            19  C7a C    18.2224  -18.4263
            20  C8y C    17.0350  -19.1118
            21  O6a O    18.2224  -17.0552
            22  C8x C    15.8455  -18.4252
            23  C8x C    14.6581  -19.1108
            24  C8x C    14.6581  -20.4819
            25  C8x C    15.8476  -21.1685
            26  C8x C    17.0350  -20.4830
            27  O1a O    27.7272  -12.9418
            28  C1a C    26.5389  -13.6273
BOND        32
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     2   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    3  10 1
            12    7  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16    8  14 2
            17    4  15 1
            18   15  16 1
            19   16  17 1
            20    5  17 1
            21   13  18 1
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   20  26 1
            31   17  27 1 #Up
            32    5  28 1 #Up

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