KEGG   DRUG: Estradiol undecylateHelp
Entry
D04065                      Drug                                   

Name
Estradiol undecylate (USAN/INN);
Delestrec (TN)
Formula
C29H44O3
Exact mass
440.329
Mol weight
440.6579
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Enzyme substrate
 DG01633  CYP3A substrate
Remark
ATC code: G03CA03
Chemical structure group: DG00462
Product (DG00462): D00105<JP/US> D01413<JP/US> D04061<US> D04063<US> D07918<US>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 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
     G03CA03 Estradiol
      D04065  Estradiol undecylate (USAN/INN)
USP drug classification [BR:br08302]
 Hormonal Agents, Stimulant/Replacement/Modifying (Sex Hormones/Modifiers)
  Estrogens
   Estradiol
    D04065  Estradiol undecylate (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D04065  Estradiol undecylate (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 3571-53-7
PubChem: 47206022
ChEMBL: CHEMBL1697794
DrugBank: DB00783
LigandBox: D04065
NIKKAJI: J8.162K
LinkDB All DBs
KCF data Show

ATOM        32
            1   C8x C    14.6635  -19.0745
            2   C8y C    14.6635  -20.4066
            3   C8x C    15.8554  -21.1078
            4   C8y C    17.0476  -20.4066
            5   C8y C    17.0476  -19.0745
            6   C8x C    15.8554  -18.3733
            7   C1x C    18.2394  -21.1078
            8   C1x C    19.4314  -20.4066
            9   C1y C    19.4314  -19.0745
            10  C1y C    18.2394  -18.3733
            11  C1y C    20.6234  -18.3733
            12  C1z C    20.6234  -17.0411
            13  C1x C    19.4314  -16.3400
            14  C1x C    18.2394  -17.0411
            15  C1x C    22.9373  -18.3733
            16  C1x C    22.9373  -17.0411
            17  C1y C    21.7452  -16.3400
            18  O7a O    21.7452  -15.0077
            19  C1a C    20.6234  -15.6388
            20  O1a O    13.4715  -21.1078
            21  C7a C    22.9373  -14.3066
            22  C1b C    24.1292  -15.0077
            23  O6a O    22.9373  -12.9042
            24  C1b C    25.3212  -14.3066
            25  C1b C    26.5132  -15.0077
            26  C1b C    27.7603  -14.3013
            27  C1b C    28.9359  -14.9930
            28  C1b C    30.1448  -14.3081
            29  C1b C    31.3574  -15.0217
            30  C1b C    32.5653  -14.3378
            31  C1b C    33.7656  -15.0445
            32  C1a C    34.9621  -14.3670
BOND        35
            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   12  19 1 #Up
            23    2  20 1
            24   18  21 1
            25   21  22 1
            26   21  23 2
            27   22  24 1
            28   24  25 1
            29   25  26 1
            30   26  27 1
            31   27  28 1
            32   28  29 1
            33   29  30 1
            34   30  31 1
            35   31  32 1

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