KEGG   DRUG: EpitiostanolHelp
Entry
D01265                      Drug                                   

Name
Epitiostanol (JAN/INN)
Formula
C19H30OS
Exact mass
306.2017
Mol weight
306.5059
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG01585  Estrogen receptor antagonist
Remark
Same as: C12694
Efficacy
Antineoplastic, Estrogen receptor antagonist
Target
NR3A (ESR) [HSA:2099 2100] [KO:K08550 K08551]
  Pathway
hsa04915  Estrogen signaling pathway
Structure map
map07043  Antineoplastics - hormones
map07226  Progesterone, androgen and estrogen receptor agonists/antagonists
Brite
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   Estrogen receptor
    NR3A (ESR)
     D01265  Epitiostanol (JAN/INN)
Prodrugs [br08324.html]
 D01265
BRITE hierarchy
Other DBs
CAS: 2363-58-8
PubChem: 7848328
ChEBI: 31546
ChEMBL: CHEMBL2106161
LigandBox: D01265
NIKKAJI: J3.708G
LinkDB All DBs
KCF data Show

ATOM        21
            1   C1z C    24.1749  -15.6995
            2   C1y C    24.1749  -17.0654
            3   C1x C    26.5395  -17.0654
            4   C1x C    26.5395  -15.6995
            5   C1y C    25.3607  -15.0165
            6   O1a O    25.3625  -13.6506
            7   C1x C    19.4348  -19.7695
            8   C1x C    19.4348  -17.0377
            9   C1z C    20.6136  -17.7207
            10  C1y C    20.6078  -19.0866
            11  C1x C    21.7878  -19.7745
            12  C1x C    22.9736  -19.0967
            13  C1y C    21.7996  -17.0429
            14  C1y C    22.9738  -17.7336
            15  C1x C    22.9961  -15.0091
            16  C1x C    21.8107  -15.6804
            17  C1y C    18.2490  -19.0866
            18  C1y C    18.2490  -17.7207
            19  S2x S    17.0653  -18.4112
            20  C1a C    20.6016  -16.3548
            21  C1a C    24.1612  -14.3335
BOND        25
            1     1   2 1
            2    14   2 1
            3     1  15 1
            4    15  16 1
            5    16  13 1
            6     9   8 1
            7     9  10 1
            8    10  11 1
            9    11  12 1
            10   12  14 1
            11   13   9 1
            12    8  18 1
            13   17   7 1
            14    7  10 1
            15   13  14 1
            16   17  18 1
            17   17  19 1 #Down
            18   18  19 1 #Down
            19    3   4 1
            20    4   5 1
            21    5   1 1
            22    2   3 1
            23    9  20 1 #Up
            24    5   6 1 #Up
            25    1  21 1 #Up

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