KEGG   COMPOUND: C11228
Entry
C11228                      Compound                               
Name
Estramustine
Formula
C23H31Cl2NO3
Exact mass
439.1681
Mol weight
440.4031
Structure
Remark
Same as: D04066
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0201 C18 steroids (estrogens) and derivatives
    C11228  Estramustine
Prodrugs [br08324.html]
 C11228
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX11 Estramustine
      D04066  Estramustine (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01677  Alkylating agent
   DG01678  Nitrogen mustard analog
    DG00724  Estramustine
     D04066  Estramustine
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Dehydrogenases
    SRD5A2
     D04066  Estramustine (USAN/INN)
 Not elsewhere classified
  Cellular process
   Cytoskeleton
    TUBB
     D04066  Estramustine (USAN/INN)
Prodrugs [br08324.html]
 D04066
Other DBs
CAS: 2998-57-4
PubChem: 13407
ChEBI: 4868
LIPIDMAPS: LMST02010038
NIKKAJI: J7.659G
KCF data

ATOM        29
            1   C8x C    17.4903  -15.2359
            2   C8y C    17.4903  -16.6067
            3   C8x C    18.6774  -17.2885
            4   C8x C    18.6774  -14.5472
            5   C8y C    19.8644  -15.2359
            6   C8y C    19.8644  -16.6067
            7   C1x C    21.0398  -17.2938
            8   C1x C    22.2339  -16.6170
            9   C1y C    21.0516  -14.5524
            10  C1y C    22.2339  -15.2492
            11  C1x C    22.2568  -12.5153
            12  C1x C    21.0516  -13.1855
            13  C1z C    23.4323  -13.2050
            14  C1y C    23.4323  -14.5678
            15  C1x C    25.7770  -14.5678
            16  C1x C    25.7770  -13.2343
            17  C1y C    24.6248  -12.5417
            18  O7a O    16.2955  -17.2816
            19  C7a C    15.1078  -16.5998
            20  O6a O    15.1078  -15.2289
            21  N1c N    13.9199  -17.2745
            22  C1b C    13.9199  -18.6450
            23  C1b C    12.7248  -16.5927
            24  C1a C    23.4323  -11.8341
            25  O1a O    24.6248  -11.1662
            26  C1b C    12.7248  -15.1647
            27  X   Cl   11.5052  -14.4578
            28  C1b C    15.1187  -19.3499
            29  X   Cl   15.1187  -20.7485
BOND        32
            1     6   7 1
            2     7   8 1
            3    13  14 1
            4    15  16 1
            5    16  17 1
            6    17  13 1
            7    14  15 1
            8     8  10 1
            9     2  18 1
            10    9   5 1
            11   18  19 1
            12    5   4 1
            13   19  20 2
            14    4   1 2
            15   19  21 1
            16   21  22 1
            17    1   2 1
            18    9  10 1
            19   10  14 1
            20   21  23 1
            21   13  11 1
            22   11  12 1
            23   12   9 1
            24   13  24 1 #Up
            25    2   3 2
            26   17  25 1 #Up
            27    3   6 1
            28    5   6 2
            29   23  26 1
            30   26  27 1
            31   22  28 1
            32   28  29 1

» Japanese version

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Ontology (1)   
   KEGG BRITE (1)   
Drug (1)   
   KEGG DRUG (1)   
Chemical substance (6)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   LIPIDBANK (1)   
   LIPIDMAPS (1)   
   NIKKAJI (1)   
All databases (8)   

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