KEGG   DRUG: Estradiol acetate
Entry
D04061                      Drug                                   
Name
Estradiol acetate (USAN);
Femring (TN)
Product
Formula
C20H26O3
Exact mass
314.1882
Mol weight
314.4186
Structure
Simcomp
Class
Hormonal agent
 DG01986  Estrogen
 DG01584  Estrogen receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Estrogen replacement therapy
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
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
      D04061  Estradiol acetate (USAN) <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D04061  Estradiol acetate (USAN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
    D04061  Estradiol acetate
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
    D04061  Estradiol acetate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
     D04061  Estradiol acetate
Drug classes [BR:br08332]
 Endocrine and hormonal agent
  DG01986  Estrogen
   D04061  Estradiol acetate
  DG01584  Estrogen receptor agonist
   D04061  Estradiol acetate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D04061  Estradiol acetate (USAN) <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04061
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
Other DBs
CAS: 4245-41-4
PubChem: 47206019
LigandBox: D04061
LinkDB
KCF data

ATOM        23
            1   C1y C    24.1371  -17.4005
            2   C1y C    22.9558  -18.0789
            3   C1z C    24.1429  -16.0439
            4   C1x C    26.4819  -17.4297
            5   C1y C    21.7804  -17.3829
            6   C1x C    22.9558  -19.4413
            7   C1x C    22.9792  -15.3538
            8   C1y C    25.3299  -15.3772
            9   C1a C    24.1371  -14.6813
            10  C1x C    26.4996  -16.0730
            11  C8y C    20.5935  -18.0672
            12  C1x C    21.7921  -16.0262
            13  C1x C    21.7687  -20.1138
            14  O1a O    25.3242  -14.0089
            15  C8y C    20.5877  -19.4296
            16  C8x C    19.4123  -17.3829
            17  C8x C    19.4123  -20.1079
            18  C8x C    18.2369  -18.0672
            19  C8y C    18.2310  -19.4296
            20  O7a O    17.0439  -20.1079
            21  C7a C    15.8016  -19.3831
            22  C1a C    14.5971  -20.0715
            23  O6a O    15.8079  -17.9901
BOND        26
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     3   7 1
            7     3   8 1
            8     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 1 #Up
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1
            24   20  21 1
            25   21  22 1
            26   21  23 2

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