KEGG   COMPOUND: C00951
Entry
C00951                      Compound                               
Name
Estradiol-17beta;
Estradiol;
beta-Estradiol
Formula
C18H24O2
Exact mass
272.1776
Mol weight
272.38
Structure
Remark
Same as: D00105
Reaction
R00535 R02352 R02353 R03086 R03087 R03088 R03089 R03090
R03091 R10511
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
map01522  Endocrine resistance
map04714  Thermogenesis
map04913  Ovarian steroidogenesis
map04915  Estrogen signaling pathway
map04917  Prolactin signaling pathway
map04929  GnRH secretion
map04961  Endocrine and other factor-regulated calcium reabsorption
map05200  Pathways in cancer
map05207  Chemical carcinogenesis - receptor activation
map05208  Chemical carcinogenesis - reactive oxygen species
map05215  Prostate cancer
map05224  Breast cancer
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Network
nt06019  Steroid hormone biosynthesis
nt06210  ERK signaling (cancer)
nt06227  Nuclear receptor signaling (cancer)
nt06251  CYP-mediated ROS formation (cancer)
nt06270  Breast cancer
nt06272  Prostate cancer
nt06323  KISS1-GnRH-LH/FSH-E2 signaling
Enzyme
1.1.1.51        1.1.1.62        1.14.14.1       1.14.14.14      
1.14.99.11      2.4.1.17        2.8.2.15
Brite
Compounds with biological roles [BR:br08001]
 Steroids
  18-Carbon atoms
   Estrane derivatives
    C00951  Estradiol-17beta
 Hormones and transmitters
  Steroid hormones
   Estrogens
    C00951  Estradiol-17beta (E2)
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C00951  Estradiol-17beta
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
     G03CA03 Estradiol
      D00105  Estradiol (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   247  Estrogen and progesterone preparations
    2473  Estradiols
     D00105  Estradiol (JAN/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Drugs for women
  51 Other drugs for women
   D00105  Estradiol (JAN/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
    D00105  Estradiol
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
    D00105  Estradiol
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   D00105  Estradiol
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
     D00105  Estradiol
Drug classes [BR:br08332]
 Endocrine and hormonal agent
  DG01986  Estrogen
   D00105  Estradiol
  DG01584  Estrogen receptor agonist
   D00105  Estradiol
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   D00105  Estradiol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00105  Estradiol (JAN/USP/INN) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00105
Other DBs
CAS: 50-28-2
PubChem: 4202
ChEBI: 16469
LIPIDMAPS: LMST02010001
PDB-CCD: EST[PDBj]
NIKKAJI: J4.100I
LinkDB
KCF data

ATOM        20
            1   C1y C    29.8071  -16.8405
            2   C1y C    28.6258  -17.5189
            3   C1z C    29.8129  -15.4839
            4   C1x C    32.2219  -16.8697
            5   C1y C    27.4504  -16.8229
            6   C1x C    28.6258  -18.8813
            7   C1x C    28.6492  -14.7938
            8   C1y C    30.9999  -14.8172
            9   C1a C    29.8071  -14.1213
            10  C1x C    32.1696  -15.5130
            11  C8y C    26.2635  -17.5072
            12  C1x C    27.4621  -15.4662
            13  C1x C    27.4387  -19.5538
            14  O1a O    30.9942  -13.4489
            15  C8y C    26.2577  -18.8696
            16  C8x C    25.0823  -16.8229
            17  C8x C    25.0823  -19.5479
            18  C8x C    23.9069  -17.5072
            19  C8y C    23.9710  -18.8696
            20  O1a O    22.7139  -19.5479
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 1 #Up
            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

» Japanese version

KEGG   DRUG: Estradiol
Entry
D00105                      Drug                                   
Name
Estradiol (JAN/USP/INN);
Climara (TN);
Divigel (TN);
Estrace (TN);
Estraderm (TN);
Estrasorb (TN);
Estring (TN);
Estrogel (TN);
Innofem (TN);
Vagifem (TN);
Vivelle (TN)
Product
CLIMARA (Bayer HealthCare Pharmaceuticals), DIVIGEL (Vertical Pharmaceuticals), ESTRADIOL (Trigen Laboratories), ESTRING (Pfizer Laboratories Div Pfizer), ESTRING (Pfizer Laboratories Div Pfizer), ESTROGEL (ASCEND Therapeutics US), IMVEXXY (Mayne Pharma LLC), IMVEXXY (Mayne Pharma), MENOSTAR (Bayer HealthCare Pharmaceuticals), MINIVELLE (Noven Therapeutics), VAGIFEM (Novo Nordisk), VIVELLE-DOT (Novartis Pharmaceuticals Corporation), VIVELLE-DOT (Sandoz)
  Generic
DOTTI (Amneal Pharmaceuticals LLC), DOTTI (Bryant Ranch Prepack), DOTTI (Bryant Ranch Prepack), DOTTI (Bryant Ranch Prepack), DOTTI (Bryant Ranch Prepack), DOTTI (Bryant Ranch Prepack), ESTRACE (A-S Medication Solutions), ESTRACE (Allergan), ESTRACE (Allergan), ESTRADIOL (A-S Medication Solutions), ESTRADIOL (A-S Medication Solutions), ESTRADIOL (A-S Medication Solutions), ESTRADIOL (A-S Medication Solutions), ESTRADIOL (A-S Medication Solutions), ESTRADIOL (A-S Medication Solutions), ESTRADIOL (ANI Pharmaceuticals), ESTRADIOL (ANI Pharmaceuticals), ESTRADIOL (Amneal Pharmaceuticals NY LLC), ESTRADIOL (Amneal Pharmaceuticals NY LLC), ESTRADIOL (Amneal Pharmaceuticals NY LLC), ESTRADIOL (Amneal Pharmaceuticals of New York LLC), ESTRADIOL (Asclemed USA), ESTRADIOL (Asclemed USA), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Bryant Ranch Prepack), ESTRADIOL (Direct Rx), ESTRADIOL (Direct_Rx), ESTRADIOL (Direct_Rx), ESTRADIOL (EPIC PHARMA), ESTRADIOL (Golden State Medical Supply), ESTRADIOL (NorthStar Rx LLC), ESTRADIOL (NorthStar Rx LLC), ESTRADIOL (Northwind Pharmaceuticals), ESTRADIOL (Northwind Pharmaceuticals), ESTRADIOL (Northwind Pharmaceuticals), ESTRADIOL (Northwind Pharmaceuticals), ESTRADIOL (Northwind Pharmaceuticals), ESTRADIOL (Noven Therapeutics), ESTRADIOL (NuCare Pharmaceuticals), ESTRADIOL (NuCare Pharmaceuticals), ESTRADIOL (NuCare Pharmaceuticals), ESTRADIOL (NuCare Pharmaceuticals), ESTRADIOL (NuCare Pharmaceuticals), ESTRADIOL (PD-Rx Pharmaceuticals), ESTRADIOL (PD-Rx Pharmaceuticals), ESTRADIOL (PURACAP LABORATORIES), ESTRADIOL (Padagis Israel Pharmaceuticals), ESTRADIOL (PharmPak), ESTRADIOL (PharmPak), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Preferred Pharmaceuticals), ESTRADIOL (Proficient Rx LP), ESTRADIOL (REMEDYREPACK), ESTRADIOL (REMEDYREPACK), ESTRADIOL (REMEDYREPACK), ESTRADIOL (REMEDYREPACK), ESTRADIOL (REMEDYREPACK), ESTRADIOL (REMEDYREPACK), ESTRADIOL (REMEDYREPACK), ESTRADIOL (RPK Pharmaceuticals), ESTRADIOL (RPK Pharmaceuticals), ESTRADIOL (RPK Pharmaceuticals), ESTRADIOL (Sandoz), ESTRADIOL (Solaris Pharma Corporation), ESTRADIOL (Teva Pharmaceuticals USA), ESTRADIOL (Teva Pharmaceuticals USA), ESTRADIOL (Xiromed), ESTRADIOL (Zydus Lifesciences Limited), ESTRADIOL (Zydus Lifesciences Limited), ESTRADIOL (Zydus Lifesciences Limited), ESTRADIOL (Zydus Pharmaceuticals USA), ESTRADIOL (Zydus Pharmaceuticals USA), ESTRADIOL (Zydus Pharmaceuticals USA), ESTRADIOL TRANSDERMAL SYSTEM (Sandoz), ESTRADIOL VAGINAL (A-S Medication Solutions), ESTRADIOL VAGINAL (AvKARE), ESTRADIOL VAGINAL (Bryant Ranch Prepack), ESTRADIOL VAGINAL (Bryant Ranch Prepack), ESTRADIOL VAGINAL (Padagis Israel Pharmaceuticals), ESTRADIOL VAGINAL CREAM (Prasco Laboratories), LYLLANA (Amneal Pharmaceuticals LLC), YUVAFEM (Amneal Pharmaceuticals LLC), YUVAFEM (AvKARE)
Formula
C18H24O2
Exact mass
272.1776
Mol weight
272.38
Structure
Simcomp
Class
Hormonal agent
 DG01986  Estrogen
 DG01584  Estrogen receptor agonist
Musculo-skeletal system agent
 DG03232  Osteoporosis agent
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C00951
Therapeutic category: 2473
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Product (mixture): D04459<US> D09187<JP/US> D09188<JP/US> D12226<US> D12497<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
  Disease
Postmenopausal osteoporosis [DS:H01593]
Primary ovarian failure [DS:H00627]
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
hsa04961  Endocrine and other factor-regulated calcium reabsorption
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07047  Osteoporosis drugs
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
     G03CA03 Estradiol
      D00105  Estradiol (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   247  Estrogen and progesterone preparations
    2473  Estradiols
     D00105  Estradiol (JAN/USP/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Drugs for women
  51 Other drugs for women
   D00105  Estradiol (JAN/USP/INN)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Estradiol
    D00105  Estradiol (JAN/USP/INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
    D00105  Estradiol
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
    D00105  Estradiol
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   D00105  Estradiol
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
     D00105  Estradiol
Drug classes [BR:br08332]
 Endocrine and hormonal agent
  DG01986  Estrogen
   D00105  Estradiol
  DG01584  Estrogen receptor agonist
   D00105  Estradiol
 Musculo-skeletal system agent
  DG03232  Osteoporosis agent
   D00105  Estradiol
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D00105  Estradiol (JAN/USP/INN) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00105
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
Other DBs
CAS: 50-28-2
PubChem: 7847173
ChEBI: 16469
PDB-CCD: EST[PDBj]
LigandBox: D00105
NIKKAJI: J4.100I
LinkDB
KCF data

ATOM        20
            1   C8x C    19.0779  -11.8363
            2   C8y C    19.0779  -13.2006
            3   C8x C    20.2594  -13.8828
            4   C8y C    21.4411  -13.2006
            5   C8y C    21.4411  -11.8363
            6   C8x C    20.2594  -11.1541
            7   C1x C    22.6226  -13.8828
            8   C1x C    23.8041  -13.2006
            9   C1y C    23.8041  -11.8363
            10  C1y C    22.6226  -11.1541
            11  C1y C    24.9857  -11.1541
            12  C1z C    24.9857   -9.7898
            13  C1x C    23.8041   -9.1076
            14  C1x C    22.6226   -9.7898
            15  C1x C    27.3487  -11.1541
            16  C1x C    27.3487   -9.7898
            17  C1y C    26.1672   -9.1076
            18  O1a O    26.1672   -7.7433
            19  O1a O    17.8964  -13.8828
            20  C1a C    24.9857   -8.4255
BOND        23
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 2
            5     5   6 1
            6     1   6 2
            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   11  15 1
            18   15  16 1
            19   16  17 1
            20   12  17 1
            21   17  18 1 #Up
            22    2  19 1
            23   12  20 1 #Up

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