Gitoformate

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

Identification

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Name
Gitoformate
Accession Number
DB13537
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
AC 2770 / AC-2770
Categories
UNII
B69U29O7J9
CAS number
10176-39-3
Weight
Average: 920.999
Monoisotopic: 920.404179841
Chemical Formula
C46H64O19
InChI Key
DOMHWKQEPDYUQX-LJAQBGIBSA-N
InChI
InChI=1S/C46H64O19/c1-24-41(59-23-51)32(55-19-47)14-38(60-24)64-43-26(3)62-39(16-34(43)57-21-49)65-42-25(2)61-37(15-33(42)56-20-48)63-29-8-10-44(4)28(13-29)6-7-31-30(44)9-11-45(5)40(27-12-36(52)54-18-27)35(58-22-50)17-46(31,45)53/h12,19-26,28-35,37-43,53H,6-11,13-18H2,1-5H3/t24-,25-,26-,28-,29+,30+,31-,32+,33+,34+,35+,37+,38+,39+,40+,41-,42-,43-,44+,45-,46+/m1/s1
IUPAC Name
(1S,2S,5S,7R,10R,11S,13S,14R,15R)-5-{[(2R,4S,5R,6R)-5-{[(2S,4S,5R,6R)-5-{[(2S,4S,5R,6R)-4,5-bis(formyloxy)-6-methyloxan-2-yl]oxy}-4-(formyloxy)-6-methyloxan-2-yl]oxy}-4-(formyloxy)-6-methyloxan-2-yl]oxy}-11-hydroxy-2,15-dimethyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-13-yl formate
SMILES
C[C@H]1O[C@H](C[C@H](OC=O)[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@@H]1[C@@H](C)O[C@H](C[C@@H]1OC=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@H]([C@H](C[C@]32O)OC=O)C2=CC(=O)OC2)C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
1alpha-Hydroxyvitamin D5The risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when 1alpha-Hydroxyvitamin D5 is combined with Gitoformate.
1alpha,24S-Dihydroxyvitamin D2The risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when 1alpha,24S-Dihydroxyvitamin D2 is combined with Gitoformate.
3,5-DiiodotyrosineThe serum concentration of Gitoformate can be increased when it is combined with 3,5-Diiodotyrosine.
6-Deoxyerythronolide BThe serum concentration of Gitoformate can be increased when it is combined with 6-Deoxyerythronolide B.
AcebutololAcebutolol may increase the bradycardic activities of Gitoformate.
Acetylsalicylic acidThe serum concentration of Gitoformate can be decreased when it is combined with Acetylsalicylic acid.
AgmatineThe serum concentration of Gitoformate can be increased when it is combined with Agmatine.
AlcuroniumThe risk or severity of Cardiac Arrhythmia can be increased when Alcuronium is combined with Gitoformate.
AldoxorubicinGitoformate may decrease the cardiotoxic activities of Aldoxorubicin.
AlfacalcidolThe risk or severity of ventricular arrhythmias and Cardiac Arrhythmia can be increased when Alfacalcidol is combined with Gitoformate.
Additional Data Available
  • Extended Description
    Extended Description

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  • Severity
    Severity

    A severity rating for each drug interaction, from minor to major.

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  • Evidence Level
    Evidence Level

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  • Action
    Action

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Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
16736524
ChEMBL
CHEMBL2103959
Wikipedia
Gitoformate
ATC Codes
C01AA09 — Gitoformate

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0169 mg/mLALOGPS
logP3.01ALOGPS
logP4.18ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)6.82ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area233.41 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity216.57 m3·mol-1ChemAxon
Polarizability95.66 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/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

Taxonomy

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 / Steroid esters / Hexacarboxylic acids and derivatives / 14-hydroxysteroids / O-glycosyl compounds / Oxanes / Butenolides / Tertiary alcohols / Enoate esters
show 7 more
Substituents
Cardanolide-glycoside / Steroidal glycoside / Oligosaccharide / Steroid ester / Hexacarboxylic acid or derivatives / 14-hydroxysteroid / Hydroxysteroid / Glycosyl compound / O-glycosyl compound / 2-furanone
show 19 more
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:43 / Updated on June 04, 2019 07:54