KEGG   DRUG: Estriol diacetate benzoateHelp
Entry
D01989                      Drug                                   

Name
Estriol diacetate benzoate (JAN);
Estriol benzoate diacetate;
Holin (TN)
Formula
C29H32O6
Exact mass
476.2199
Mol weight
476.5608
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Other
 DG01584  Estrogen receptor agonist
 DG01986  Estrogen
Remark
ATC code: G03CA04 G03CC06
Chemical structure group: DG00463
Product (DG00463): D00185<JP> D01986<JP>
Efficacy
Menstruation disorder agent, Estrogen receptor agonist
Comment
Estrogen
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
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
     G03CA04 Estriol
      D01989  Estriol diacetate benzoate (JAN)
    G03CC Estrogens, combinations with other drugs
     G03CC06 Estriol
      D01989  Estriol diacetate benzoate (JAN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01989  Estriol diacetate benzoate (JAN)
BRITE hierarchy
Other DBs
CAS: 2508-47-6
PubChem: 7849051
ChEMBL: CHEMBL3561694
LigandBox: D01989
NIKKAJI: J28.128J
LinkDB All DBs
KCF data Show

ATOM        35
            1   C8x C    16.3800  -31.6400
            2   C8y C    16.3800  -33.0400
            3   C8x C    17.5924  -33.7400
            4   C8y C    18.8049  -33.0400
            5   C8y C    18.8049  -31.6400
            6   C8x C    17.5924  -30.9400
            7   C1x C    20.0173  -33.7400
            8   C1x C    21.2297  -33.0400
            9   C1y C    21.2297  -31.6400
            10  C1y C    20.0173  -30.9400
            11  C1y C    22.4422  -30.9400
            12  C1z C    22.4422  -29.5400
            13  C1x C    21.2297  -28.8400
            14  C1x C    20.0173  -29.5400
            15  C1x C    24.8670  -30.9400
            16  C1y C    24.8670  -29.5400
            17  C1y C    23.6546  -28.8400
            18  O7a O    15.1676  -33.7400
            19  C7a C    13.9721  -33.0496
            20  C8y C    12.7847  -33.7351
            21  O6a O    13.9720  -31.6403
            22  C8x C    11.5935  -33.0471
            23  C8x C    10.3810  -33.7469
            24  C8x C    10.3808  -35.1469
            25  C8x C    11.5720  -35.8349
            26  C8x C    12.7845  -35.1351
            27  O7a O    23.6546  -27.4400
            28  C7a C    24.8711  -26.7377
            29  C1a C    26.0686  -27.4292
            30  O6a O    24.8711  -25.3402
            31  O7a O    26.0666  -28.8473
            32  C7a C    27.2559  -29.5340
            33  C1a C    28.4462  -28.8466
            34  O6a O    27.2560  -30.9398
            35  C1a C    22.4422  -28.1400
BOND        39
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            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    2  18 1
            22   18  19 1
            23   19  20 1
            24   19  21 2
            25   20  22 2
            26   22  23 1
            27   23  24 2
            28   24  25 1
            29   25  26 2
            30   20  26 1
            31   17  27 1 #Up
            32   27  28 1
            33   28  29 1
            34   28  30 2
            35   16  31 1 #Down
            36   31  32 1
            37   32  33 1
            38   32  34 2
            39   12  35 1 #Up

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