Details of the Drug

General Information of Drug (ID: DM48KMB)

Drug Name
Dehydrocorticosterone
Synonyms
Corticosterone, 11-dehydro-; Corticosterone, dehydro-; Cortisone, 17-deoxy-; 11-Dehydrocorticosterone; Dehydrocortocicosterone; FO4V44A3G3; Kendall's compound A; SCHEMBL141610; 11-DEHYDROCORTICOSTERONE; 11-DHC; 11-Dehydrocorticosteron; 11-Oxo-11-deoxycorticosterone; 17-Deoxycortisone; 21-Hydroxypregn-4-ene-3,11,20-trione; 21-Hydroxypregn-4-ene-3,11-20-trione; 4-Pregnen-21-ol-3,11,20-trione; 4qf7; 72-23-1; AC1NSKHU; CHEBI:78600; EINECS 200-776-2; NSC 9702; NSC-9702; Pregn-4-ene-3,11,20-trione, 21-hydroxy-; UNII-FO4V44A3G3
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 344.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H28O4
IUPAC Name
(8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C
InChI
FUFLCEKSBBHCMO-KJQYFISQSA-N
InChIKey
1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-16,19,22H,3-8,10-11H2,1-2H3/t14-,15-,16+,19+,20-,21-/m0/s1
Cross-matching ID
PubChem CID
5311364
ChEBI ID
CHEBI:78600
CAS Number
72-23-1
INTEDE ID
DR2022

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Corticosteroid 11-beta-dehydrogenase 2 (HSD11B2) DEDH7FP DHI2_HUMAN Substrate [1]
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DEZDRQO DHI1_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Comparative enzymology of 11beta-hydroxysteroid dehydrogenase type 1 from six species. J Mol Endocrinol. 2005 Aug;35(1):89-101.