KEGG   DRUG: Ethinyl estradiol
Entry
D00554                      Drug                                   

Name
Ethinyl estradiol (USP);
Ethinylestradiol (JP18/INN);
Estinyl (TN)
Formula
C20H24O2
Exact mass
296.1776
Mol weight
296.4034
Structure
Simcomp
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Remark
Same as: C07534
Therapeutic category: 2474
ATC code: G03CA01 L02AA03
Chemical structure group: DG00461
Product (DG00461): D00554<JP>
Product (mixture): D04460<US> D04463<JP/US> D04482<JP/US> D04483<JP/US> D04484<JP/US> D09741<JP/US> D10590<US> D10839<US> D11654<US> D11655<US>
Efficacy
Antineoplastic, Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A1 (ESR1) [HSA:2099] [KO:K08550]
  Pathway
hsa04915  Estrogen signaling pathway
hsa05200  Pathways in cancer
hsa05224  Breast cancer
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
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
     G03CA01 Ethinylestradiol
      D00554  Ethinyl estradiol (USP) <JP>
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA03 Ethinylestradiol
      D00554  Ethinyl estradiol (USP) <JP>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Ethinyl Estradiol
    D00554  Ethinyl estradiol (USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   247  Estrogen and progesterone preparations
    2474  Ethinylestradiols
     D00554  Ethinyl estradiol (USP); Ethinylestradiol (JP18/INN)
Classification of Japanese OTC drugs [BR:br08313]
 Drugs for women
  51 Other drugs for women
   D00554  Ethinyl estradiol (USP)
Risk category of Japanese OTC drugs [BR:br08312]
 Designated second-class OTC drugs
  Inorganic and organic chemicals
   Ethinylestradiol
    D00554  Ethinyl estradiol (USP)
 Second-class OTC drugs
  Inorganic and organic chemicals
   Ethinylestradiol
    D00554  Ethinyl estradiol (USP)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A1 (ESR1)
     D00554  Ethinyl estradiol (USP) <JP>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00554  Ethinylestradiol
  D00554  Ethinylestradiol tablets
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00554
Other DBs
CAS: 57-63-6
PubChem: 7847620
ChEBI: 4903
ChEMBL: CHEMBL1627464 CHEMBL691
DrugBank: DB00977
PDB-CCD: 3WF[PDBj]
LigandBox: D00554
NIKKAJI: J2.803G
LinkDB
KCF data

ATOM        22
            1   C1y C    20.4641  -16.5790
            2   C1z C    20.4525  -15.2599
            3   C1y C    19.3184  -17.2675
            4   C1x C    22.7610  -16.5558
            5   C1z C    21.5923  -14.5829
            6   C1x C    19.2897  -14.6060
            7   C1a C    20.4069  -13.9233
            8   C1y C    18.1671  -16.6137
            9   C1x C    19.3474  -18.5982
            10  C1x C    22.7435  -15.2310
            11  C3b C    22.6337  -13.9233
            12  C1x C    18.2198  -15.2887
            13  C8y C    17.0216  -17.3022
            14  C1x C    18.2020  -19.2926
            15  C3a C    23.6808  -13.2580
            16  C8y C    17.0390  -18.6328
            17  C8x C    15.8414  -16.6542
            18  C8x C    15.8992  -19.3387
            19  C8x C    14.6901  -17.3484
            20  C8y C    14.7190  -18.6967
            21  O1a O    13.5735  -19.3908
            22  O1a O    21.5923  -12.9182
BOND        25
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 3
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    5  10 1
            22    8  12 1
            23   14  16 1
            24   19  20 1
            25    5  22 1 #Up

» Japanese version   » Back

KEGG   DRUG: Ethinylestradiol propanesulfonate
Entry
D07928                      Drug                                   

Name
Ethinylestradiol propanesulfonate;
Turisteron (TN)
Formula
C23H30O4S
Exact mass
402.1865
Mol weight
402.5469
Structure
Simcomp
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Metabolizing enzyme substrate
 DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG01522  CYP3A4 inhibitor
Remark
ATC code: G03CA01 L02AA03
Chemical structure group: DG00461
Product (DG00461): D00554<JP>
Efficacy
Antineoplastic, Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A1 (ESR1) [HSA:2099] [KO:K08550]
  Pathway
hsa01522  Endocrine resistance
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
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
     G03CA01 Ethinylestradiol
      D07928  Ethinylestradiol propanesulfonate
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L02 ENDOCRINE THERAPY
   L02A HORMONES AND RELATED AGENTS
    L02AA Estrogens
     L02AA03 Ethinylestradiol
      D07928  Ethinylestradiol propanesulfonate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A1 (ESR1)
     D07928  Ethinylestradiol propanesulfonate
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07928
Other DBs
CAS: 28913-23-7
PubChem: 96024623
LigandBox: D07928
NIKKAJI: J37.278A J435.520B
LinkDB
KCF data

ATOM        28
            1   C1y C    22.3617  -16.2828
            2   C1z C    22.3617  -14.9548
            3   C1y C    21.2435  -16.9818
            4   C1x C    24.6684  -16.2828
            5   C1z C    23.4801  -14.3257
            6   C1x C    21.1735  -14.3257
            7   C1a C    22.3618  -13.6268
            8   C1y C    20.0552  -16.3527
            9   C1x C    21.2434  -18.3098
            10  C1x C    24.6685  -14.9548
            11  C3b C    24.5286  -13.6268
            12  C1x C    20.0552  -15.0247
            13  C8y C    18.9368  -17.0517
            14  C1x C    20.0552  -19.0088
            15  C3a C    25.5770  -12.9976
            16  C8y C    18.9368  -18.3797
            17  C8x C    17.7486  -16.3527
            18  C8x C    17.8185  -19.0787
            19  C8x C    16.6304  -17.0517
            20  C8y C    16.6302  -18.4496
            21  O2a O    15.4420  -19.1485
            22  O1a O    23.4801  -12.6482
            23  S4a S    14.2258  -18.4595
            24  C1c C    13.0151  -17.7605
            25  O3c O    13.5432  -19.6534
            26  O3c O    14.9306  -17.2264
            27  C1a C    11.7943  -18.4655
            28  C1a C    13.0151  -16.3528
BOND        31
            1     1   2 1
            2     1   3 1
            3     1   4 1
            4     2   5 1
            5     2   6 1
            6     2   7 1 #Up
            7     3   8 1
            8     3   9 1
            9     4  10 1
            10    5  11 1 #Down
            11    6  12 1
            12    8  13 1
            13    9  14 1
            14   11  15 3
            15   13  16 2
            16   13  17 1
            17   16  18 1
            18   17  19 2
            19   18  20 2
            20   20  21 1
            21    5  10 1
            22    8  12 1
            23   14  16 1
            24   19  20 1
            25    5  22 1 #Up
            26   21  23 1
            27   23  24 1
            28   23  25 2
            29   23  26 2
            30   24  27 1
            31   24  28 1

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