KEGG   COMPOUND: C00468Help
Entry
C00468                      Compound                               

Name
Estrone;
3-Hydroxy-1,3,5(10)-estratrien-17-one
Formula
C18H22O2
Exact mass
270.162
Mol weight
270.3661
Structure
Mol fileKCF fileDB searchJmolKegDraw
Remark
Same as: 
Reaction
Pathway
Steroid hormone biosynthesis
Metabolic pathways
Ovarian steroidogenesis
Prolactin signaling pathway
Progesterone, androgen and estrogen receptor agonists/antagonists
Module
M00110  
C19/C18-Steroid hormone biosynthesis, pregnenolone => androstenedione => estrone
Enzyme
1.1.1.51        1.1.1.62        1.1.1.148       1.14.13.-       
1.14.14.1       1.14.14.14      2.4.1.17        2.8.2.4         
2.8.2.15        3.1.6.1
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  18-Carbon atoms
   Estrane derivatives
    C00468  Estrone
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C00468  Estrone
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C00468  Estrone
Phytochemical compounds [BR:br08003]
 Terpenoids
  Steroids
   Estrane
    C00468  Estrone
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)
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estrone
    D00067  Estrone (JAN/USP/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    estrogen receptor 1
     Estrone
      D00067  Estrone (JAN/USP/INN)
    estrogen receptor 2
     Estrone
      D00067  Estrone (JAN/USP/INN)
Cytochrome P450 interactions [BR:br08309]
 Transporter inhibitors
  ABCG2
   Estrone
    D00067  Estrone (JAN/USP/INN)
Phytochemicals used as drugs [BR:br08306]
 Terpenoids
  Triterpenoids (C30) and related compounds
   Sterols and steroids
    D00067  Estrone (JAN/USP/INN)
BRITE hierarchy
Other DBs
CAS: 
53-16-7
PubChem: 
ChEBI: 
LIPIDMAPS: 
LipidBank: 
KNApSAcK: 
PDB-CCD: 
3DMET: 
NIKKAJI: 
KCF data Show

ATOM        20
            1   C1y C    24.0876  -17.2937
            2   C1y C    22.9083  -17.9877
            3   C1z C    24.0937  -15.9241
            4   C1x C    26.4583  -17.3060
            5   C1y C    21.7230  -17.3060
            6   C1x C    22.8837  -19.3390
            7   C1x C    22.8961  -15.2485
            8   C5x C    25.2853  -15.2425
            9   C1a C    24.0015  -14.4686
            10  C1x C    26.4643  -15.9363
            11  C8y C    20.5560  -17.9939
            12  C1x C    21.7106  -15.9426
            13  C1x C    21.7353  -20.0207
            14  O5x O    25.2853  -13.9732
            15  C8y C    20.5560  -19.3451
            16  C8x C    19.3829  -17.3244
            17  C8x C    19.3829  -20.0269
            18  C8x C    18.2282  -17.9939
            19  C8y C    18.2282  -19.3451
            20  O1a O    17.0675  -20.0084
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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