KEGG   DRUG: Estradiol valerate
Entry
D01413                      Drug                                   
Name
Estradiol valerate (JAN/USP/INN);
Deladumone (TN)
Product
  Generic
Formula
C23H32O3
Exact mass
356.2351
Mol weight
356.50
Structure
Simcomp
Class
Hormonal agent
 DG01986  Estrogen
 DG01584  Estrogen receptor agonist
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C12859
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): D04454<JP> D04459<US> D10461<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
  Disease
Advanced androgen-dependent carcinoma of the prostate [DS:H00024]
Comment
Estrogen
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
     G03CA03 Estradiol
      D01413  Estradiol valerate (JAN/USP/INN) <JP/US>
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D01413  Estradiol valerate (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
     D01413  Estradiol valerate (JAN/USP/INN)
Drug groups [BR:br08330]
 Hormonal agent
  DG01986  Estrogen
   DG00462  Estradiol
    D01413  Estradiol valerate
  DG01584  Estrogen receptor agonist
   DG00462  Estradiol
    D01413  Estradiol valerate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00462  Estradiol
     D01413  Estradiol valerate
Drug classes [BR:br08332]
 Endocrine and hormonal agent
  DG01986  Estrogen
   D01413  Estradiol valerate
  DG01584  Estrogen receptor agonist
   D01413  Estradiol valerate
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01413  Estradiol valerate (JAN/USP/INN) <JP/US>
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D01413
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: 979-32-8
PubChem: 7848476
ChEBI: 31561
LigandBox: D01413
NIKKAJI: J7.207I
LinkDB
KCF data

ATOM        26
            1   C1y C    21.7770  -18.3828
            2   C1y C    20.5804  -19.0567
            3   C1z C    21.7886  -17.0060
            4   C1x C    24.1646  -18.4002
            5   C1y C    19.3954  -18.3596
            6   C1x C    20.5804  -20.4276
            7   C1y C    22.9854  -16.3321
            8   C1x C    20.6036  -16.3148
            9   C1a C    21.7364  -15.7861
            10  C1x C    24.1762  -17.0292
            11  C8y C    18.1987  -19.0392
            12  C1x C    19.4069  -16.9827
            13  C1x C    19.3895  -21.1131
            14  O7a O    22.9738  -14.9555
            15  C8y C    18.1929  -20.4160
            16  C8x C    17.0194  -18.3537
            17  C8x C    17.0194  -21.1072
            18  C8x C    15.8286  -19.0392
            19  C8y C    15.8286  -20.4160
            20  O1a O    14.6261  -21.1072
            21  C7a C    24.1719  -14.2605
            22  C1b C    25.3722  -14.9485
            23  C1b C    26.5725  -14.2536
            24  C1b C    27.7727  -14.9415
            25  O6a O    24.1648  -12.8707
            26  C1a C    28.9742  -14.2427
BOND        29
            1     7  10 1
            2     8  12 1
            3    13  15 1
            4    18  19 1
            5     1   2 1
            6     1   3 1
            7     1   4 1
            8     2   5 1
            9     2   6 1
            10    3   7 1
            11    3   8 1
            12    3   9 1 #Up
            13    4  10 1
            14    5  11 1
            15    5  12 1
            16    6  13 1
            17    7  14 1 #Up
            18   11  15 2
            19   14  21 1
            20   11  16 1
            21   21  22 1
            22   15  17 1
            23   22  23 1
            24   16  18 2
            25   23  24 1
            26   17  19 2
            27   21  25 2
            28   19  20 1
            29   24  26 1

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