KEGG   DRUG: EstropipateHelp
Entry
D00948                      Drug                                   

Name
Estropipate (USP);
Piperazine estrone sulfate;
Ogen (TN)
Product
  Generic
Formula
C18H22O5S. C4H10N2
Exact mass
436.2032
Mol weight
436.5649
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Remark
ATC code: G03CA07 G03CC04
Chemical structure group: DG00464
Product (DG00464): D00948<US>
Efficacy
Antihypoestrogenism, Osteoporosis agent, Estrogen receptor agonist
Comment
Components: Estrone 3-sulfate [CPD:C02538], Piperazine [DR:D00807]
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug interaction
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
     G03CA07 Estrone
      D00948  Estropipate (USP) <US>
    G03CC Estrogens, combinations with other drugs
     G03CC04 Estrone
      D00948  Estropipate (USP) <US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estropipate
    D00948  Estropipate (USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00948  Estropipate (USP) <US>
BRITE hierarchy
Other DBs
CAS: 7280-37-7
PubChem: 7848011
ChEBI: 4873
ChEMBL: CHEMBL1200980
LigandBox: D00948
NIKKAJI: J220.353G
LinkDB All DBs
KCF data Show

ATOM        30
            1   C1y C    21.6300  -17.8902
            2   C1y C    20.4529  -17.2027
            3   C1y C    22.8128  -17.2260
            4   C1x C    21.6300  -19.2537
            5   C8y C    19.2643  -17.8786
            6   C1x C    20.4645  -15.8392
            7   C1z C    22.8185  -15.8566
            8   C1x C    25.1841  -17.2377
            9   C1x C    20.4412  -19.9296
            10  C8y C    19.2584  -19.2420
            11  C8x C    18.0873  -17.1968
            12  C1x C    21.6474  -15.1691
            13  C5x C    24.0130  -15.1808
            14  C1x C    25.1900  -15.8683
            15  C8x C    18.0873  -19.9296
            16  C8x C    16.8987  -17.8786
            17  O5x O    24.0072  -13.7999
            18  C8y C    16.8987  -19.2420
            19  O2a O    15.7159  -19.9296
            20  S4a S    14.5447  -19.2420
            21  O1d O    15.5060  -18.2748
            22  O1d O    13.5716  -18.2748
            23  O1d O    13.5716  -20.2092
            24  C1a C    22.8185  -14.4566
            25  C1x C    27.5614  -15.7169
            26  C1x C    27.5614  -17.1270
            27  N1x N    28.7735  -15.0234
            28  N1x N    28.7735  -17.8262
            29  C1x C    29.9853  -15.7169
            30  C1x C    29.9853  -17.1270
BOND        33
            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 2
            10    5  11 1
            11    6  12 1
            12    7  13 1
            13    8  14 1
            14   10  15 1
            15   11  16 2
            16   13  17 2
            17   15  18 2
            18   18  19 1
            19   19  20 1
            20   20  21 2
            21   20  22 2
            22   20  23 1
            23    7  12 1
            24    9  10 1
            25   13  14 1
            26   16  18 1
            27    7  24 1 #Up
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   27  29 1
            32   28  30 1
            33   29  30 1

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