Entry |
|
Name |
Hexestrol diacetate (JAN) |
Formula |
C22H26O4
|
Exact mass |
354.1831
|
Mol weight |
354.44
|
Structure |

|
Simcomp |
|
Remark |
|
Efficacy |
Menstruation disorder agent, Estrogen receptor agonist |
Target |
|
Pathway |
|
Brite |
Target-based classification of drugs [BR:br08310]
Nuclear receptors
Estrogen like receptors
Estrogen receptor
NR3A (ESR)
D02018 Hexestrol diacetate (JAN)
|
Other DBs |
|
LinkDB |
|
KCF data |
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
|