NAV

Acetyldigoxin

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

Identification

Generic Name
Acetyldigoxin
DrugBank Accession Number
DB13691
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 822.986
Monoisotopic: 822.440171425
Chemical Formula
C43H66O15
Synonyms
  • alpha-acetyldigoxin
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AbaloparatideThe risk or severity of adverse effects can be increased when Abaloparatide is combined with Acetyldigoxin.
AbrocitinibAbrocitinib may decrease the excretion rate of Acetyldigoxin which could result in a higher serum level.
AcarboseThe serum concentration of Acetyldigoxin can be decreased when it is combined with Acarbose.
AcebutololAcebutolol may increase the arrhythmogenic activities of Acetyldigoxin.
AceclofenacAceclofenac may decrease the excretion rate of Acetyldigoxin which could result in a higher serum level.
Food Interactions
Not Available

Products

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Categories

ATC Codes
C01AA02 — AcetyldigoxinC01AA52 — Acetyldigoxin, combinations
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cardenolide glycosides and derivatives. These are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroid lactones
Direct Parent
Cardenolide glycosides and derivatives
Alternative Parents
Steroidal glycosides / Oligosaccharides / 12-hydroxysteroids / 14-hydroxysteroids / O-glycosyl compounds / Oxanes / Butenolides / Dicarboxylic acids and derivatives / Tertiary alcohols / Enoate esters
show 8 more
Substituents
12-hydroxysteroid / 14-hydroxysteroid / 2-furanone / Acetal / Alcohol / Aliphatic heteropolycyclic compound / Alpha,beta-unsaturated carboxylic ester / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester
show 20 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Q28IFH7A50
CAS number
5511-98-8
InChI Key
HWKJSYYYURVNQU-DXJNJSHLSA-N
InChI
InChI=1S/C43H66O15/c1-20-38(49)32(55-23(4)44)18-37(52-20)58-40-22(3)54-36(17-31(40)46)57-39-21(2)53-35(16-30(39)45)56-26-9-11-41(5)25(14-26)7-8-28-29(41)15-33(47)42(6)27(10-12-43(28,42)50)24-13-34(48)51-19-24/h13,20-22,25-33,35-40,45-47,49-50H,7-12,14-19H2,1-6H3/t20-,21-,22-,25-,26+,27-,28-,29+,30+,31+,32+,33-,35+,36+,37+,38-,39-,40-,41+,42+,43+/m1/s1
IUPAC Name
(2R,3R,4S,6S)-6-{[(2R,3S,4S,6S)-6-{[(2R,3S,4S,6R)-6-{[(1S,2S,5S,7R,10R,11S,14R,15S,16R)-11,16-dihydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl]oxy}-3-hydroxy-2-methyloxan-4-yl acetate
SMILES
C[C@H]1O[C@H](C[C@H](OC(C)=O)[C@@H]1O)O[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4C[C@@H](O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C3)O[C@@H]2C)O[C@@H]1C

References

General References
Not Available
ChemSpider
9940650
RxNav
199
ChEMBL
CHEMBL2074725
ZINC
ZINC000245253865
Wikipedia
%CE%91-Acetyldigoxin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0674 mg/mLALOGPS
logP1.88ALOGPS
logP2.81Chemaxon
logS-4.1ALOGPS
pKa (Strongest Acidic)7.15Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count13Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area209.13 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity202.38 m3·mol-1Chemaxon
Polarizability88.76 Å3Chemaxon
Number of Rings8Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
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/MSsplash10-0ab9-0101001690-bc279c38ba3711161da6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-5101011690-9ad51be492b7fa1271fe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-074i-0771011590-81db95e770ffaa159ce5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0adj-6311004940-acabde273e5590d545e1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0007-9100101530-d0788364f58b93c5e3ad
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ea-3933053750-fe7d34a9bee83d65b08c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-293.4333861
predicted
DarkChem Lite v0.1.0
[M-H]-300.0250861
predicted
DarkChem Lite v0.1.0
[M-H]-261.03207
predicted
DeepCCS 1.0 (2019)
[M+H]+300.2824861
predicted
DarkChem Lite v0.1.0
[M+H]+262.75577
predicted
DeepCCS 1.0 (2019)
[M+Na]+299.9612861
predicted
DarkChem Lite v0.1.0
[M+Na]+268.98615
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at June 12, 2020 16:53