KEGG   COMPOUND: C12811Help
Entry
C12811                      Compound                               

Name
Allylestrenol
Formula
C21H32O
Exact mass
300.2453
Mol weight
300.4782
Structure
Mol fileKCF fileDB search
Remark
Same as: D01374
Brite
Lipids [BR:br08002]
 ST  Sterol Lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogens) and derivatives
    C12811  Allylestrenol
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G03 SEX HORMONES AND MODULATORS OF THE GENITAL SYSTEM
   G03D PROGESTOGENS
    G03DC Estren derivatives
     G03DC01 Allylestrenol
      D01374  Allylestrenol (JAN/INN) <JP>
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  24  Hormones
   247  Estrogen and progesterone preparations
    2479  Others
     D01374  Allylestrenol (JAN/INN)
Target-based classification of drugs [BR:br08310]
 Nuclear receptors
  Estrogen like receptors
   3-Ketosteroid receptor
    NR3C3 (PGR)
     D01374  Allylestrenol (JAN/INN) <JP>
Drug classes of therapeutic agents [br08360.html]
 Endocrine and hormonal agents
  D01374
BRITE hierarchy
Other DBs
CAS: 432-60-0
PubChem: 583200
ChEBI: 31189
ChEMBL: CHEMBL1445549 CHEMBL3185133
LIPIDMAPS: LMST02030125
LipidBank: SST0134
3DMET: B04557
NIKKAJI: J2.042G
LinkDB All DBs
KCF data Show

ATOM        22
            1   C1x C    17.0023  -16.1871
            2   C1x C    17.0023  -17.5541
            3   C2x C    18.1861  -18.2375
            4   C2y C    19.3700  -17.5541
            5   C1y C    19.3700  -16.1871
            6   C1x C    18.1861  -15.5037
            7   C1x C    20.5537  -18.2375
            8   C1x C    21.7375  -17.5541
            9   C1y C    21.7375  -16.1871
            10  C1y C    20.5537  -15.5037
            11  C1y C    22.9214  -15.5037
            12  C1z C    22.9214  -14.1367
            13  C1x C    21.7375  -13.4533
            14  C1x C    20.5537  -14.1367
            15  C1x C    25.2889  -15.5037
            16  C1x C    25.2889  -14.1367
            17  C1z C    24.1051  -13.4533
            18  C1a C    22.9214  -12.7698
            19  O1a O    24.1051  -12.0863
            20  C1b C    25.2929  -12.7676
            21  C2b C    26.4621  -13.4427
            22  C2a C    27.6204  -12.7740
BOND        25
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 1
            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   12  18 1 #Up
            22   17  19 1 #Up
            23   17  20 1 #Down
            24   20  21 1
            25   21  22 2

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