Acetoxolone

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

Identification

Name
Acetoxolone
Accession Number
DB13640
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 512.731
Monoisotopic: 512.350174646
Chemical Formula
C32H48O5
Synonyms
Not Available
External IDs
  • DGS 0110A
  • DGS-0110A
  • NSC-35349

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Affected organisms
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

Products

Categories

ATC Codes
A02BX09 — Acetoxolone
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Triterpenoids
Direct Parent
Triterpenoids
Alternative Parents
Cyclohexenones / Dicarboxylic acids and derivatives / Carboxylic acid esters / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Carboxylic acid ester / Cyclohexenone / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Ketone / Organic oxide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
triterpenoid (CHEBI:81306)

Chemical Identifiers

UNII
CWW961Q19K
CAS number
6277-14-1
InChI Key
FTQDJVZNPJRVPG-XWEVEMRCSA-N
InChI
InChI=1S/C32H48O5/c1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7/h17,21,23-25H,9-16,18H2,1-8H3,(H,35,36)/t21-,23-,24-,25+,28+,29-,30-,31+,32+/m0/s1
IUPAC Name
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-(acetyloxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
SMILES

References

General References
Not Available
KEGG Compound
C17734
ChemSpider
85123
BindingDB
50188385
RxNav
16784
ChEBI
81306
ChEMBL
CHEMBL207413
ZINC
ZINC000034169081
Wikipedia
Acetoxolone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000555 mg/mLALOGPS
logP5.99ALOGPS
logP6.47ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)4.44ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area80.67 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity143.42 m3·mol-1ChemAxon
Polarizability59.68 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Drug created on June 23, 2017 14:45 / Updated on June 12, 2020 10:53

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