KEGG   DRUG: Estradiol hemihydrate
Entry
D07918                      Drug                                   
Name
Estradiol hemihydrate;
Estrasorb (TN);
Vagifem (TN)
Product
  Generic
Formula
(C18H24O2)2. H2O
Exact mass
562.3658
Mol weight
562.7792
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
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
      D07918  Estradiol hemihydrate <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D07918  Estradiol hemihydrate
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
    D07918  Estradiol hemihydrate
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
    D07918  Estradiol hemihydrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
     D07918  Estradiol hemihydrate
Drug classes [BR:br08332]
 Endocrine and hormonal agent
  DG01986  Estrogen
   D07918  Estradiol hemihydrate
  DG01584  Estrogen receptor agonist
   D07918  Estradiol hemihydrate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D07918  Estradiol hemihydrate <US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07918
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: 35380-71-3
PubChem: 96024614
LigandBox: D07918
LinkDB
KCF data

ATOM        41
            1   C1y C    27.3000  -19.4600
            2   C1y C    26.1100  -20.0900
            3   C1z C    27.3000  -18.0600
            4   C1x C    29.6100  -19.4600
            5   C1y C    24.9200  -19.3900
            6   C1x C    26.1100  -21.4900
            7   C1x C    26.1100  -17.3600
            8   C1y C    28.4900  -17.4300
            9   C1a C    27.3000  -16.7300
            10  C1x C    29.6100  -18.1300
            11  C8y C    23.7300  -20.0900
            12  C1x C    24.9200  -18.0600
            13  C1x C    24.9200  -22.1200
            14  O1a O    28.4900  -16.0300
            15  C8y C    23.7300  -21.4900
            16  C8x C    22.5400  -19.3900
            17  C8x C    22.5400  -22.1200
            18  C8x C    21.3500  -20.0900
            19  C8y C    21.3500  -21.4900
            20  O1a O    20.1600  -22.1200
            21  O0  O    34.8600  -18.9700
            22  C1y C    27.3000  -19.4600
            23  C1y C    26.1100  -20.0900
            24  C1y C    24.9200  -19.3900
            25  C8y C    23.7300  -20.0900
            26  C8y C    23.7300  -21.4900
            27  C8x C    22.5400  -22.1200
            28  C8y C    21.3500  -21.4900
            29  O1a O    20.1600  -22.1200
            30  C8x C    21.3500  -20.0900
            31  C8x C    22.5400  -19.3900
            32  C1x C    24.9200  -22.1200
            33  C1x C    26.1100  -21.4900
            34  C1x C    24.9200  -18.0600
            35  C1x C    26.1100  -17.3600
            36  C1z C    27.3000  -18.0600
            37  C1y C    28.4900  -17.4300
            38  O1a O    28.4900  -16.0300
            39  C1x C    29.6100  -18.1300
            40  C1x C    29.6100  -19.4600
            41  C1a C    27.3000  -16.7300
BOND        46
            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   22  23 1
            25   22  36 1
            26   22  40 1
            27   23  24 1
            28   23  33 1
            29   36  35 1
            30   36  37 1
            31   36  41 1 #Up
            32   40  39 1
            33   24  25 1
            34   24  34 1
            35   33  32 1
            36   37  38 1 #Up
            37   25  26 2
            38   25  31 1
            39   26  27 1
            40   31  30 2
            41   27  28 2
            42   28  29 1
            43   35  34 1
            44   37  39 1
            45   32  26 1
            46   30  28 1
BRACKET     1    18.2000  -23.0300   18.2000  -13.6500
            1    30.4500  -13.6500   30.4500  -23.0300
            1  2
 ORIGINAL  1    1   2   5  11  15  17  19  20  18  16  13   6  12   7   3   8
            1   14  10   4   9  23  22  21
 REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47

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