NAV

Acetoxolone

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

Identification

Generic Name
Acetoxolone
DrugBank Accession Number
DB13640
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 512.731
Monoisotopic: 512.350174646
Chemical Formula
C32H48O5
Synonyms
Not Available
External IDs
  • DGS 0110A
  • DGS-0110A
  • NSC-35349
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Pharmacology

Indication

Not Available

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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

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)
Affected organisms
Not Available

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
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C

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, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-2000090000-22a345df8f2567ee9f0b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0100970000-669fbe7dd0aa7276373a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fr-4000290000-3be081e2a857d99bb76f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0c00-0000910000-21c992dd9a4831b649c3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ox-3000940000-0d373b902925e0c5f919
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0wmi-8548920000-0e28e166b6510fc722e4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-237.7837078
predicted
DarkChem Lite v0.1.0
[M-H]-223.67616
predicted
DeepCCS 1.0 (2019)
[M+H]+237.0017078
predicted
DarkChem Lite v0.1.0
[M+H]+225.4625
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.4467078
predicted
DarkChem Lite v0.1.0
[M+Na]+231.61871
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at June 12, 2020 16:53