KEGG   DRUG: Estriol tripropionate
Entry
D01986                      Drug                                   

Name
Estriol tripropionate (JAN);
Estriol (TN)
Formula
C27H36O6
Exact mass
456.2512
Mol weight
456.5711
Structure
Simcomp
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Remark
ATC code: G03CA04 G03CC06
Chemical structure group: DG00463
Product (DG00463): D00185<JP>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
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
     G03CA04 Estriol
      D01986  Estriol tripropionate (JAN)
    G03CC Estrogens, combinations with other drugs
     G03CC06 Estriol
      D01986  Estriol tripropionate (JAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01986  Estriol tripropionate (JAN)
Other DBs
CAS: 2236-31-9
PubChem: 7849048
ChEMBL: CHEMBL3559901
LigandBox: D01986
NIKKAJI: J21.490F
LinkDB
KCF data

ATOM        33
            1   C1y C    25.4800  -28.0700
            2   C1y C    24.2900  -28.7700
            3   C1z C    25.4800  -26.6700
            4   C1x C    27.8600  -28.0700
            5   C1y C    23.1000  -28.0700
            6   C1x C    24.2900  -30.1000
            7   C1y C    26.6700  -25.9700
            8   C1x C    24.2900  -26.0400
            9   C1y C    27.8600  -26.6700
            10  C8y C    21.9100  -28.7700
            11  C1x C    23.1000  -26.6700
            12  C1x C    23.1000  -30.8000
            13  O7a O    29.0500  -26.0400
            14  C8y C    21.9100  -30.1000
            15  C8x C    20.7900  -28.0700
            16  C8x C    20.7900  -30.8000
            17  C8x C    19.6000  -28.7700
            18  C8y C    19.6000  -30.1000
            19  C1a C    25.4800  -25.2700
            20  O7a O    26.6700  -24.5700
            21  C7a C    27.8600  -23.8700
            22  C1b C    29.0500  -24.5700
            23  C1a C    30.2400  -23.8700
            24  O6a O    27.8600  -22.4700
            25  C7a C    30.2400  -26.7400
            26  C1b C    31.4300  -26.0400
            27  O6a O    30.2400  -28.1400
            28  C1a C    32.6200  -26.7400
            29  O7a O    18.3847  -30.7951
            30  C7a C    17.1963  -30.1023
            31  C1b C    15.9999  -30.7865
            32  C1a C    14.8187  -30.0981
            33  O6a O    17.2020  -28.7001
BOND        36
            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     4   9 1
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    9  13 1 #Down
            13   10  14 2
            14   10  15 1
            15   14  16 1
            16   15  17 2
            17   16  18 2
            18    7   9 1
            19    8  11 1
            20   12  14 1
            21   17  18 1
            22    3  19 1 #Up
            23    7  20 1 #Up
            24   20  21 1
            25   21  22 1
            26   22  23 1
            27   21  24 2
            28   13  25 1
            29   25  26 1
            30   25  27 2
            31   26  28 1
            32   18  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1
            36   30  33 2

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