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Prednisolone tebutate

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

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Identification

Generic Name
Prednisolone tebutate
DrugBank Accession Number
DB14632
Background

Not Available

Type
Small Molecule
Groups
Approved, Vet approved
Structure
3D
Similar Structures
Weight
Average: 458.587
Monoisotopic: 458.266838948
Chemical Formula
C27H38O6
Synonyms
  • Anhydrous prednisolone tebutate
  • Prednisolone 21-tert-butylacetate
  • Prednisolone butylacetate
  • Prednisolone tebutate
  • Prednisolone tertiary butylacetate
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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.
Not Available
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-1,4-steroids / 17-hydroxysteroids / 11-beta-hydroxysteroids / Delta-1,4-steroids / Alpha-acyloxy ketones / Tertiary alcohols / Alpha-hydroxy ketones / Secondary alcohols / Cyclic ketones
show 5 more
Substituents
11-beta-hydroxysteroid / 11-hydroxysteroid / 17-hydroxysteroid / 20-oxosteroid / 3-oxo-delta-1,4-steroid / 3-oxosteroid / Alcohol / Aliphatic homopolycyclic compound / Alpha-acyloxy ketone / Alpha-hydroxy ketone
show 17 more
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
corticosteroid hormone (CHEBI:8381)
Affected organisms
Not Available

Chemical Identifiers

UNII
1V7A1U282K
CAS number
7681-14-3
InChI Key
HUMXXHTVHHLNRO-KAJVQRHHSA-N
InChI
InChI=1S/C27H38O6/c1-24(2,3)14-22(31)33-15-21(30)27(32)11-9-19-18-7-6-16-12-17(28)8-10-25(16,4)23(18)20(29)13-26(19,27)5/h8,10,12,18-20,23,29,32H,6-7,9,11,13-15H2,1-5H3/t18-,19-,20-,23+,25-,26-,27-/m0/s1
IUPAC Name
2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 3,3-dimethylbutanoate
SMILES
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CC(C)(C)C)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

References

General References
Not Available
KEGG Drug
D00982
KEGG Compound
C08182
PubChem Compound
93055
ChemSpider
84007
ChEBI
8381
ChEMBL
CHEMBL1200909
ZINC
ZINC000004097474
Wikipedia
Prednisolone_tebutate

Clinical Trials

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Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00929 mg/mLALOGPS
logP3.28ALOGPS
logP3.45Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.61Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area100.9 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity125.9 m3·mol-1Chemaxon
Polarizability51.06 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-3006900000-f42cdaf54a2ab44d01c8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-8809800000-e511d4ffa905ce38e4dd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9223300000-6b59481bc36b542e04f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-9504000000-49b66d9bbfd73945671a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-7932000000-ec398d6f98065ef4ef3c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9022000000-d61cb923357124b0306f
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]-230.8690359
predicted
DarkChem Lite v0.1.0
[M-H]-206.56802
predicted
DeepCCS 1.0 (2019)
[M+H]+229.9555359
predicted
DarkChem Lite v0.1.0
[M+H]+208.56686
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.5768
predicted
DeepCCS 1.0 (2019)

Drug created at September 01, 2018 14:55 / Updated at February 21, 2021 18:54