Structure Database (LMSD)
Common Name
Allopregnanolone
Systematic Name
3α-hydroxy-5α-pregnane-20-one
Synonyms
- (3alpha,5alpha)-3-hydroxypregnan-20-one
- allopregnan-3alpha-ol-20-one
- brexanolone
LM ID
LMST02030130
Formula
Exact Mass
Calculate m/z
318.25588
Sum Composition
Status
Active
3D model of Allopregnanolone
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
AURFZBICLPNKBZ-SYBPFIFISA-N
InChi (Click to copy)
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)C)CC[C@@]21[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Neurosteroids: endogenous role in the human brain and therapeutic potentials,
Prog Brain Res., 2010
Prog Brain Res., 2010
Pubmed ID:
21094889
Other Databases
Wikipedia
KEGG ID
HMDB ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID
PDB ID
GuidePharm ID
Calculated Physicochemical Properties
Heavy Atoms
23
Rings
4
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
337.36
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
4.88
Molar Refractivity
92.42
Reactions
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Admin
Created at
-
Updated at
15th Dec 2020