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

General Information of Drug (ID: DR0442)
Drug Name
Desoxycortone
Synonyms
Cortexone; Corticosterone, 11-deoxy-; Deoxycorticosterone; Deoxycortone; Desossicortone; Desoxicortonum; Desoxycorticosteronum; Desoxycortone; Kendall's desoxy compound B; Progesterone, 21-hydroxy-; Reichstein's substance Q; desoxycorticosterone; 1,2(3H)-Deoxycorticosterone; 11-Dehydroxycorticosterone; 11-Deoxycorticosterone; 11-Desoxycorticosterone; 21-HYDROXYPREGN-4-ENE-3,20-DIONE; 21-Hydroxy-4-pregnene-3,20-dione; 21-Hydroxyprogesterone; 4-Pregnen-21-ol-3,20-dione; 64-85-7; DOC; Pregn-4-ene-3,20-dione, 21-hydroxy-
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 330.5 Topological Polar Surface Area 54.4
Heavy Atom Count 24 Rotatable Bond Count 2
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Cross-matching ID
PubChem CID
6166
PubChem SID
6081 ; 841768 ; 855538 ; 3136426 ; 6435811 ; 6436728 ; 7885076 ; 8144739 ; 8153870 ; 11466985 ; 11468105 ; 11486839 ; 12146618 ; 14753185 ; 24702312 ; 24894056 ; 26737269 ; 29225165 ; 47275752 ; 47573556 ; 48094736 ; 48243599 ; 49699039 ; 49960527 ; 50103900 ; 53788533 ; 56412749 ; 56424139 ; 57323229 ; 57392893 ; 80433608 ; 81062004 ; 81093225 ; 85165316 ; 85787368 ; 92125920 ; 92298674 ; 96024489 ; 103556916 ; 103914536 ; 104311286 ; 109658567 ; 121363591 ; 124801181 ; 125003832 ; 126522953 ; 126651375 ; 127337403 ; 127337404 ; 127342267
ChEBI ID
CHEBI:16973
CAS Number
64-85-7
TTD Drug ID
D04SQY
Formula
C21H30O3
Canonical SMILES
CC12CCC3C(C1CCC2C(=O)CO)CCC4=CC(=O)CCC34C
InChI
1S/C21H30O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h11,15-18,22H,3-10,12H2,1-2H3/t15-,16-,17-,18+,20-,21-/m0/s1
InChIKey
ZESRJSPZRDMNHY-YFWFAHHUSA-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
3alpha-21-dihydroxy-5beta-pregnan-20-one DM005856
9974162
Unclear 1 [4]
Pregnanolone DM002991
31402
Unclear 1 [4]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR006264 Desoxycortone 3alpha-21-dihydroxy-5beta-pregnan-20-one Unclear Unclear [4]
MR006265 Desoxycortone Pregnanolone Unclear Unclear [4]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
Aldosterone synthase (CYP11B2) DME0036 Homo sapiens
C11B2_HUMAN
1.14.15.4
[2]
Steroid 11-beta-hydroxylase (CYP11B1) DME0027 Homo sapiens
C11B1_HUMAN
1.14.15.4
[3]
References
1 The IUPHAR/BPS Guide to PHARMACOLOGY in 2020: extending immunopharmacology content and introducing the IUPHAR/MMV Guide to MALARIA PHARMACOLOGY. Nucleic Acids Res. 2020 Jan 8;48(D1):D1006-D1021. (Ligand id: 2871).
2 Functional expression of human mitochondrial CYP11B2 in fission yeast and identification of a new internal electron transfer protein, etp1. Biochemistry. 2002 Feb 19;41(7):2311-21.
3 Summary of information on human CYP enzymes: human P450 metabolism data. Drug Metab Rev. 2002 Feb-May;34(1-2):83-448.
4 Metabolism of deoxycorticosterone by human fecal flora

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