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
CHEMBL272195
CAS Number
481-29-8
TTD ID
D0O8FW
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.