KEGG   DRUG: EstroneHelp
Entry
D00067                      Drug                                   

Name
Estrone (JAN/USP/INN);
Estrone (TN)
Formula
C18H22O2
Exact mass
270.162
Mol weight
270.3661
Structure
Mol fileKCF fileDB searchJmolKegDraw
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Remark
Same as: C00468
ATC code: G03CA07 G03CC04
Chemical structure group: DG00464
Product (DG00464): D00948<US>
Efficacy
Replenisher (estrogen), Estrogen receptor agonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K080550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Drug 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
      D00067  Estrone (JAN/USP/INN)
    G03CC Estrogens, combinations with other drugs
     G03CC04 Estrone
      D00067  Estrone (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00067  Estrone (JAN/USP/INN)
BRITE hierarchy
Other DBs
CAS: 53-16-7
PubChem: 7847135
ChEBI: 17263
ChEMBL: CHEMBL1405
DrugBank: DB00655
PDB-CCD: J3Z[PDBj]
LigandBox: D00067
NIKKAJI: J9.114F
LinkDB All DBs
KCF data Show

ATOM        20
            1   C1y C    24.1346  -17.3254
            2   C1y C    22.9531  -18.0207
            3   C1z C    24.1407  -15.9531
            4   C1x C    26.5099  -17.3377
            5   C1y C    21.7655  -17.3377
            6   C1x C    22.9284  -19.3746
            7   C1x C    22.9408  -15.2762
            8   C5x C    25.3346  -15.2702
            9   C1a C    24.0484  -14.4948
            10  C1x C    26.5159  -15.9654
            11  C8y C    20.5962  -18.0269
            12  C1x C    21.7531  -15.9717
            13  C1x C    21.7778  -20.0576
            14  O5x O    25.3346  -13.9285
            15  C8y C    20.5962  -19.3807
            16  C8x C    19.4209  -17.3561
            17  C8x C    19.4209  -20.0638
            18  C8x C    18.2640  -18.0269
            19  C8y C    18.2640  -19.3807
            20  O1a O    17.1010  -20.0453
BOND        23
            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     3   9 1 #Up
            9     4  10 1
            10    5  11 1
            11    5  12 1
            12    6  13 1
            13    8  14 2
            14   11  15 2
            15   11  16 1
            16   15  17 1
            17   16  18 2
            18   17  19 2
            19   19  20 1
            20    7  12 1
            21    8  10 1
            22   13  15 1
            23   18  19 1

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