Details of the Drug

General Information of Drug (ID: DM08XIN)

Drug Name
EPIANDROSTERONE
Synonyms
EPIANDROSTERONE; 481-29-8; trans-Androsterone; Isoandrosterone; 3Beta-hydroxy-5alpha-androstan-17-one; 3beta-Hydroxyetioallocholan-17-one; epi-andosterone; 5alpha-Androstan-3beta-ol-17-one; iso-Androsterone; d-Epiandrosterone; UNII-8TR252Z538; 3-Epiandrosterone; (3beta,5alpha)-3-hydroxyandrostan-17-one; CHEMBL272195; 3beta-Hydroxy-androstan-17-one; CHEBI:541975; QGXBDMJGAMFCBF-LUJOEAJASA-N; Androsterone, epi-; NSC 93996; MFCD00064134; 8TR252Z538; ST072176; Androstan-17-one, 3-hydroxy-, (3b,5a)-; epi-Androsterone; C19H30O2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 290.4
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H30O2
IUPAC Name
(3S,5S,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Canonical SMILES
C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
InChI
InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,18-,19-/m0/s1
InChIKey
QGXBDMJGAMFCBF-LUJOEAJASA-N
Cross-matching ID
PubChem CID
441302
ChEBI ID
CHEBI:541975
CAS Number
481-29-8
TTD ID
D0O8FW

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucose-6-phosphate dehydrogenase (G6PD) TTKN8W0 G6PD_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glucose-6-phosphate dehydrogenase (G6PD) DTT G6PD 4.01E-01 -0.18 -0.3
Glucose-6-phosphate dehydrogenase (G6PD) DTT G6PD 2.39E-03 0.44 0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of Trypanosoma brucei glucose-6-phosphate dehydrogenase by human steroids and their effects on the viability of cultured parasites. Bioorg Med Chem. 2009 Mar 15;17(6):2483-9.