NAV

Rostafuroxin

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

Identification

Generic Name
Rostafuroxin
DrugBank Accession Number
DB12350
Background

Rostafuroxin has been used in trials studying the treatment of Essential Hypertension.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 374.521
Monoisotopic: 374.245709575
Chemical Formula
C23H34O4
Synonyms
  • Rostafuroxin
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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 17-furanylsteroids and derivatives. These are steroidal compounds having a furanyl group linked to the steroid backbone at the C17 position.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
17-furanylsteroids and derivatives
Direct Parent
17-furanylsteroids and derivatives
Alternative Parents
Androgens and derivatives / 3-beta-hydroxysteroids / 17-hydroxysteroids / 14-hydroxysteroids / Tertiary alcohols / Heteroaromatic compounds / Furans / Secondary alcohols / Cyclic alcohols and derivatives / Polyols
show 2 more
Substituents
14-hydroxysteroid / 17-furanylsteroid skeleton / 17-hydroxysteroid / 3-beta-hydroxysteroid / 3-hydroxysteroid / Alcohol / Androgen-skeleton / Androstane-skeleton / Aromatic heteropolycyclic compound / Cyclic alcohol
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
P848LCX62B
CAS number
156722-18-8
InChI Key
AEAPORIZZWBIEX-DTBDINHYSA-N
InChI
InChI=1S/C23H34O4/c1-20-8-5-17(24)13-15(20)3-4-19-18(20)6-9-21(2)22(25,10-11-23(19,21)26)16-7-12-27-14-16/h7,12,14-15,17-19,24-26H,3-6,8-11,13H2,1-2H3/t15-,17+,18+,19-,20+,21-,22+,23+/m1/s1
IUPAC Name
(1S,2S,5S,7R,10R,11S,14R,15S)-14-(furan-3-yl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,11,14-triol
SMILES
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@@]1(O)CC[C@]2(O)C1=COC=C1

References

General References
Not Available
PubChem Compound
153976
PubChem Substance
347828605
ChemSpider
135709
ChEMBL
CHEMBL2068971
ZINC
ZINC000003802462
PharmGKB
PA166129554
PDBe Ligand
E4R
Wikipedia
Rostafuroxin
PDB Entries
7ddk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHypertension1
2CompletedTreatmentHypertension, Essential Hypertension1
2Unknown StatusTreatmentHypertension, Essential Hypertension1

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 Solubility0.0347 mg/mLALOGPS
logP2.86ALOGPS
logP2.91Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)13.22Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area73.83 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity103.1 m3·mol-1Chemaxon
Polarizability41.79 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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/MSsplash10-052r-0009000000-f0d4625bdc6f54014c1a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0550-2359000000-0648d5c346528c92967c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0009000000-aefb948f1f4f659ccb42
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-e4661508df67a066042f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0api-0925000000-ffee10f868ce9a1f01e3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-0019000000-3382717e2ef13d0f9781
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]-194.4009
predicted
DeepCCS 1.0 (2019)
[M+H]+196.79648
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.709
predicted
DeepCCS 1.0 (2019)

Drug created at October 20, 2016 22:02 / Updated at February 21, 2021 18:53