KEGG   DRUG: Hexestrol diacetateHelp
Entry
D02018                      Drug                                   

Name
Hexestrol diacetate (JAN)
Formula
C22H26O4
Exact mass
354.1831
Mol weight
354.4394
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02847
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D02018  Hexestrol diacetate (JAN)
BRITE hierarchy
Other DBs
CAS: 4547-76-6
PubChem: 7849080
LigandBox: D02018
NIKKAJI: J2.591.562C
LinkDB All DBs
KCF data Show

ATOM        26
            1   C8y C    27.6448  -12.7832
            2   C8x C    27.6448  -14.1825
            3   C8x C    28.8566  -14.8822
            4   C8y C    30.0685  -14.1825
            5   C8x C    30.0685  -12.7832
            6   C8x C    28.8566  -12.0835
            7   C1c C    31.2818  -14.8829
            8   C1c C    31.2810  -16.2823
            9   C8y C    32.4925  -16.9827
            10  C8x C    32.4917  -18.3824
            11  C8x C    33.7033  -19.0829
            12  C8y C    34.9157  -18.3838
            13  C8x C    34.9165  -16.9841
            14  C8x C    33.7049  -16.2836
            15  C1b C    32.4964  -14.1821
            16  C1b C    30.0715  -16.9797
            17  C1a C    33.7105  -14.8834
            18  C1a C    28.8620  -16.2804
            19  O7a O    26.4346  -12.0845
            20  O7a O    36.1331  -19.0876
            21  C7a C    25.2219  -12.7847
            22  C1a C    24.0088  -12.0843
            23  O6a O    25.2219  -14.1838
            24  C7a C    37.3509  -18.3854
            25  C1a C    38.5606  -19.0848
            26  O6a O    37.3518  -16.9829
BOND        27
            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 2
            11   10  11 1
            12   11  12 2
            13   12  13 1
            14   13  14 2
            15    9  14 1
            16    7  15 1 #Down
            17    8  16 1 #Up
            18   15  17 1
            19   16  18 1
            20    1  19 1
            21   12  20 1
            22   19  21 1
            23   21  22 1
            24   21  23 2
            25   20  24 1
            26   24  25 1
            27   24  26 2

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