NAV

Desoxycorticosterone acetate

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Desoxycorticosterone acetate
DrugBank Accession Number
DB06780
Background

Not Available

Type
Small Molecule
Groups
Approved
Structure
3D
Similar Structures
Weight
Average: 372.505
Monoisotopic: 372.23005951
Chemical Formula
C23H32O4
Synonyms
  • 11-deoxycorticosterone acetate
  • Deoxycorticosterone acetate
  • Desoxycorticosterone acetate
  • Desoxycorticosterone-21-acetate
  • Desoxycortone acetate
  • DOCA
External IDs
  • BRN 2570798
  • CCRIS 7517
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMineralocorticoid receptor
agonist
Humans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
DrugInteraction
Integrate drug-drug
interactions in your software
AbametapirThe serum concentration of Desoxycorticosterone acetate can be increased when it is combined with Abametapir.
AmiodaroneThe metabolism of Desoxycorticosterone acetate can be decreased when combined with Amiodarone.
AmprenavirThe metabolism of Desoxycorticosterone acetate can be decreased when combined with Amprenavir.
ApalutamideThe serum concentration of Desoxycorticosterone acetate can be decreased when it is combined with Apalutamide.
AprepitantThe metabolism of Desoxycorticosterone acetate can be decreased when combined with Aprepitant.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Pregnane steroids
Direct Parent
Gluco/mineralocorticoids, progestogins and derivatives
Alternative Parents
20-oxosteroids / 3-oxo delta-4-steroids / Delta-4-steroids / Cyclohexenones / Alpha-acyloxy ketones / Carboxylic acid esters / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives
Substituents
20-oxosteroid / 3-oxo-delta-4-steroid / 3-oxosteroid / Aliphatic homopolycyclic compound / Alpha-acyloxy ketone / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Cyclic ketone / Cyclohexenone
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
corticosteroid hormone (CHEBI:34671)
Affected organisms
Not Available

Chemical Identifiers

UNII
6E0A168OB8
CAS number
56-47-3
InChI Key
VPGRYOFKCNULNK-ACXQXYJUSA-N
InChI
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
IUPAC Name
2-[(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
SMILES
[H][C@@]12CC[C@H](C(=O)COC(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

References

General References
Not Available
KEGG Drug
D03698
KEGG Compound
C14554
ChemSpider
5737
RxNav
258333
ChEBI
34671
ChEMBL
CHEMBL1200542
ZINC
ZINC000004428527
Wikipedia
Desoxycorticosterone_acetate

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00502 mg/mLALOGPS
logP3.09ALOGPS
logP3.77Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)17.17Chemaxon
pKa (Strongest Basic)-4.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area60.44 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity103.56 m3·mol-1Chemaxon
Polarizability42.13 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-0002-1591000000-d0fe0fc04ca341c2a7af
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-03di-5911100000-e8864e9205adebf34b2b
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-5931000000-63422651e9dcd69f57ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0039000000-30aad103eb34bcada930
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2009000000-a74782cdc5d477d43f06
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-7095000000-bf0a47866926aa801092
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gi-0359000000-e55dd9f127574e6423fc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9010000000-292e8c5e9f00ff23ee0c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-008c-3694000000-9341e20240e51fe1943c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-208.5844935
predicted
DarkChem Lite v0.1.0
[M-H]-205.2474935
predicted
DarkChem Lite v0.1.0
[M-H]-182.6281
predicted
DeepCCS 1.0 (2019)
[M+H]+209.5424935
predicted
DarkChem Lite v0.1.0
[M+H]+205.4436935
predicted
DarkChem Lite v0.1.0
[M+H]+184.5235
predicted
DeepCCS 1.0 (2019)
[M+Na]+208.9994935
predicted
DarkChem Lite v0.1.0
[M+Na]+205.1115935
predicted
DarkChem Lite v0.1.0
[M+Na]+190.53403
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Mineralocorticoid receptor
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Agonist
General Function
Zinc ion binding
Specific Function
Receptor for both mineralocorticoids (MC) such as aldosterone and glucocorticoids (GC) such as corticosterone or cortisol. Binds to mineralocorticoid response elements (MRE) and transactivates targ...
Gene Name
NR3C2
Uniprot ID
P08235
Uniprot Name
Mineralocorticoid receptor
Molecular Weight
107066.575 Da
References
  1. Lu NZ, Wardell SE, Burnstein KL, Defranco D, Fuller PJ, Giguere V, Hochberg RB, McKay L, Renoir JM, Weigel NL, Wilson EM, McDonnell DP, Cidlowski JA: International Union of Pharmacology. LXV. The pharmacology and classification of the nuclear receptor superfamily: glucocorticoid, mineralocorticoid, progesterone, and androgen receptors. Pharmacol Rev. 2006 Dec;58(4):782-97. doi: 10.1124/pr.58.4.9. [Article]

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Pelletier G. (2010). Progress in Brain Research. Elsevier.

Drug created at September 14, 2010 16:21 / Updated at February 21, 2021 18:52