KEGG   DRUG: Estrone sodium sulfate
Entry
D00312                      Drug                                   

Name
Estrone sodium sulfate;
Sodium estrone sulfate
Formula
C18H21O5S. Na
Exact mass
372.1007
Mol weight
372.4111
Structure
Simcomp
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Remark
ATC code: G03CA07 G03CC04
Chemical structure group: DG00464
Product (mixture): D04070<JP/US>
Efficacy
Replenisher (estrogen), Estrogen receptor agonist
Comment
Component of Estrogens, conjugated [DR:D04070]
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
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
     G03CA07 Estrone
      D00312  Estrone sodium sulfate
    G03CC Estrogens, combinations with other drugs
     G03CC04 Estrone
      D00312  Estrone sodium sulfate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00312  Estrone sodium sulfate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00312
Other DBs
CAS: 438-67-5
PubChem: 7847378
ChEBI: 8389
ChEMBL: CHEMBL2106240
DrugBank: DB00655
LigandBox: D00312
NIKKAJI: J5.740A
LinkDB
KCF data

ATOM        25
            1   C8x C    22.4000  -28.3500
            2   C8y C    22.4000  -29.7500
            3   C8x C    23.5900  -30.4500
            4   C8y C    24.8500  -29.7500
            5   C8y C    24.8500  -28.3500
            6   C8x C    23.5900  -27.6500
            7   C1x C    26.0400  -30.4500
            8   C1x C    27.2300  -29.7500
            9   C1y C    27.2300  -28.3500
            10  C1y C    26.0400  -27.6500
            11  C1y C    28.4900  -27.6500
            12  C1z C    28.4900  -26.2500
            13  C1x C    27.2300  -25.5500
            14  C1x C    26.0400  -26.2500
            15  O2a O    21.2100  -30.4500
            16  S4a S    20.0200  -29.7500
            17  O1d O    18.7600  -29.0500 #-
            18  O1d O    20.7200  -28.5600
            19  O1d O    19.3200  -30.9400
            20  C1a C    28.4900  -24.8500
            21  C1x C    30.9149  -27.6500
            22  C1x C    30.9149  -26.2500
            23  C5x C    29.7024  -25.5500
            24  O5x O    29.7024  -24.1502
            25  Z   Na   16.8700  -29.0500 #+
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 1
            11    5  10 1
            12    9  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   10  14 1
            17    2  15 1
            18   15  16 1
            19   16  17 1
            20   16  18 2
            21   16  19 2
            22   12  20 1 #Up
            23   11  21 1
            24   21  22 1
            25   22  23 1
            26   12  23 1
            27   23  24 2

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