KEGG   DRUG: Estetrol
Entry
D11513                      Drug                                   
Name
Estetrol (USAN);
Estetrol anhydrous
Formula
C18H24O4
Exact mass
304.1675
Mol weight
304.38
Structure
Simcomp
Remark
Same as: C22548
ATC code: G03CA10
Chemical structure group: DG03027
Efficacy
Replenisher (estrogen), Estrogen receptor agonist
Comment
Prevention of pregnancy and treatment of menopause VMS (vasomotor symptoms) and VVA (vulvar-vaginal atrophy)
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
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
     G03CA10 Estetrol
      D11513  Estetrol (USAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D11513  Estetrol (USAN)
Other DBs
CAS: 15183-37-6
PubChem: 384585489
PDB-CCD: 4OH[PDBj]
LinkDB
KCF data

ATOM        22
            1   C8x C     8.8900  -16.8000
            2   C8y C     8.8900  -18.2000
            3   C8x C    10.1024  -18.9000
            4   C8y C    11.3149  -18.2000
            5   C8y C    11.3149  -16.8000
            6   C8x C    10.1024  -16.1000
            7   C1x C    12.5273  -18.9000
            8   C1x C    13.7397  -18.2000
            9   C1y C    13.7397  -16.8000
            10  C1y C    12.5273  -16.1000
            11  C1y C    14.9522  -16.1000
            12  C1z C    14.9522  -14.7000
            13  C1x C    13.7397  -14.0000
            14  C1x C    12.5273  -14.7000
            15  C1y C    17.3770  -16.1000
            16  C1y C    17.3770  -14.7000
            17  C1y C    16.1646  -14.0000
            18  O1a O     7.6776  -18.9000
            19  C1a C    14.9522  -13.3000
            20  O1a O    16.1646  -12.6000
            21  O1a O    18.3584  -17.0815
            22  O1a O    18.5766  -14.0073
BOND        25
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21    2  18 1
            22   12  19 1 #Up
            23   17  20 1 #Up
            24   15  21 1 #Down
            25   16  22 1 #Down

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