KEGG   COMPOUND: C13712
Entry
C13712                      Compound                               
Name
Allopregnanolone;
3alpha-Hydroxy-5alpha-pregnan-20-one;
3alpha-OH DHP
Formula
C21H34O2
Exact mass
318.2559
Mol weight
318.49
Structure
Remark
Same as: D11149
Reaction
R08957 R08959 R13213
Pathway
map00140  Steroid hormone biosynthesis
map01100  Metabolic pathways
Enzyme
1.1.1.149       1.1.1.213       1.14.14.19
Brite
Lipids [BR:br08002]
 ST  Sterol lipids
  ST02 Steroids
   ST0203 C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives
    C13712  Allopregnanolone
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N06 PSYCHOANALEPTICS
   N06A ANTIDEPRESSANTS
    N06AX Other antidepressants
     N06AX29 Brexanolone
      D11149  Brexanolone (USAN/INN) <US>
Target-based classification of drugs [BR:br08310]
 Ion channels
  Ligand-gated ion channels
   GABA (ionotropic)
    GABR
     D11149  Brexanolone (USAN/INN) <US>
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D11149
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D11149
Other DBs
CAS: 516-54-1
PubChem: 586301
ChEBI: 50169
LIPIDMAPS: LMST02030130
PDB-CCD: Y4B[PDBj]
NIKKAJI: J6.315K
LinkDB
KCF data

ATOM        23
            1   C1y C    27.6723  -21.5845
            2   C1y C    26.4170  -20.9110
            3   C1y C    28.7757  -20.8989
            4   C1x C    27.6244  -22.9306
            5   C1z C    25.2558  -21.5967
            6   C1x C    26.4106  -19.5529
            7   C1z C    28.7757  -19.5405
            8   C1x C    31.1346  -20.9053
            9   C1x C    26.4292  -23.6099
            10  C1y C    25.2558  -22.9429
            11  C1x C    24.0889  -20.9300
            12  C1a C    25.2372  -20.0344
            13  C1x C    27.5900  -18.8675
            14  C1y C    29.9675  -18.8611
            15  C1x C    31.1407  -19.5465
            16  C1x C    24.0889  -23.6220
            17  C1x C    22.9403  -21.5967
            18  C5a C    29.9675  -17.5273
            19  C1y C    22.9403  -22.9429
            20  C1a C    31.1222  -16.8728
            21  C1a C    28.7631  -18.1767
            22  O1a O    21.7812  -23.6041
            23  O5a O    28.8150  -16.8558
BOND        26
            1     3   8 1
            2     4   9 1
            3     5  10 1
            4     5  11 1
            5     5  12 1 #Up
            6     6  13 1
            7     7  14 1
            8     8  15 1
            9    10  16 1
            10   11  17 1
            11   14  18 1 #Up
            12   16  19 1
            13   18  20 1
            14    7  13 1
            15    9  10 1
            16   14  15 1
            17   17  19 1
            18    7  21 1 #Up
            19    1   2 1
            20    1   3 1
            21    1   4 1
            22    2   5 1
            23    2   6 1
            24   19  22 1 #Down
            25    3   7 1
            26   18  23 2

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