Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR2022)
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
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 344.4 Topological Polar Surface Area 71.4
Heavy Atom Count 25 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 4
Cross-matching ID
PubChem CID
5311364
ChEBI ID
CHEBI:78600
CAS Number
72-23-1
Formula
C21H28O4
Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C
InChI
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
InChIKey
FUFLCEKSBBHCMO-KJQYFISQSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
Unclear DM009999 N. A. Reduction - Reduction 1 [2]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR005332 Dehydrocorticosterone Unclear Reduction - Reduction HSD11B2 ... [2]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DME0199 Homo sapiens
DHI1_HUMAN
1.1.1.146
[2]
Corticosteroid 11-beta-dehydrogenase 2 (HSD11B2) DME0419 Homo sapiens
DHI2_HUMAN
1.1.1.B40
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
Corticosteroid 11-beta-dehydrogenase 1 (HSD11B1) DME0199 Km = 0.00042 microM
DHI1_HUMAN
[2]
Corticosteroid 11-beta-dehydrogenase 2 (HSD11B2) DME0419 Km = 0.00042 microM
DHI2_HUMAN
[2]
References
1 Substrates and clearance products of fetal adrenal glucocorticoid synthesis in full-term human umbilical circulation. J Endocr Soc. 2019 Dec 26;4(2):bvz041.
2 Comparative enzymology of 11beta-hydroxysteroid dehydrogenase type 1 from six species. J Mol Endocrinol. 2005 Aug;35(1):89-101.

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