KEGG   DRUG: Delmadinone acetateHelp
Entry
D03675                      Drug                                   

Name
Delmadinone acetate (USAN)
Formula
C23H27ClO4
Exact mass
402.1598
Mol weight
402.9111
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Chemical structure group: DG02935
Efficacy
Androgen receptor antagonist, Estrogen receptor antagonist
Comment
Progestin
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
NR3C4 (AR) [HSA:367] [KO:K08557]
  Pathway
hsa04915  Estrogen signaling pathway
Structure map
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D03675  Delmadinone acetate (USAN)
   3-Ketosteroid receptor
    NR3C4 (AR)
     D03675  Delmadinone acetate (USAN)
BRITE hierarchy
Other DBs
CAS: 13698-49-2
PubChem: 17397771
ChEMBL: CHEMBL2104598
LigandBox: D03675
NIKKAJI: J8.444A
LinkDB All DBs
KCF data Show

ATOM        28
            1   C1y C    34.5419  -20.1300
            2   C1y C    33.3732  -19.4415
            3   C1y C    35.7104  -19.4589
            4   C2x C    34.5419  -21.4837
            5   C1z C    32.1988  -20.1185
            6   C1x C    33.3848  -18.0936
            7   C1z C    35.7278  -18.1109
            8   C1x C    38.0535  -19.4878
            9   C2y C    33.3616  -22.1549
            10  C2y C    32.1931  -21.4722
            11  C2x C    31.0244  -19.4358
            12  C1x C    34.5651  -17.4225
            13  C1z C    36.9080  -17.4514
            14  C1a C    35.6873  -16.8266
            15  C1x C    38.0708  -18.1399
            16  C2x C    31.0244  -22.1489
            17  C2x C    29.8443  -20.1185
            18  C5x C    29.8443  -21.4722
            19  O5x O    28.6756  -22.1489
            20  X   Cl   33.4235  -23.5558
            21  C1a C    32.1988  -18.7297
            22  C5a C    36.9080  -16.0514
            23  O5a O    38.1159  -15.3539
            24  C1a C    35.6727  -15.3385
            25  O7a O    38.1204  -16.7514
            26  C7a C    39.3453  -17.4589
            27  C1a C    40.5663  -16.7546
            28  O6a O    39.3447  -18.8300
BOND        31
            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 2
            9     5  10 1
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    7  14 1 #Up
            14    8  15 1
            15   10  16 2
            16   11  17 2
            17   16  18 1
            18   18  19 2
            19    7  12 1
            20    9  10 1
            21   13  15 1
            22   17  18 1
            23    9  20 1
            24    5  21 1 #Up
            25   13  22 1 #Up
            26   22  23 2
            27   22  24 1
            28   13  25 1 #Down
            29   25  26 1
            30   26  27 1
            31   26  28 2

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