KEGG   COMPOUND: C13444
Entry
C13444                      Compound                               

Name
Estradiol benzoate;
17-beta-Estradiol 3-benzoate
Formula
C25H28O3
Exact mass
376.2038
Mol weight
376.488
Structure
Remark
Same as: D01953
Brite
Target-based classification of compounds [BR:br08010]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    estrogen receptor 1, 2
     C13444  Estradiol benzoate
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 (JP18/USP)
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 (JP18/USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol benzoate
    D01953  Estradiol benzoate (JP18/USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol benzoate
    D01953  Estradiol benzoate (JP18/USP)
Animal drugs in Japan [BR:br08331]
 94  Agents for breeding
  941  Hormone preparations (except posterior-pituitary hormone and preparations)
   9414  Follicle stimulating hormone and preparations
    C13444  Estradiol benzoate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01953  Estradiol benzoate (JP18/USP)
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01953  Estradiol benzoate
  D01953  Estradiol benzoate injection (aqueous suspension)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01953
Other DBs
CAS: 50-50-0
PubChem: 586185
ChEBI: 77006
ChEMBL: CHEMBL282575
KCF data

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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