Rostafuroxin

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
Rostafuroxin
Accession Number
DB12350
Type
Small Molecule
Groups
Investigational
Description

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

Structure
Thumb
Synonyms
Not Available
Categories
UNII
P848LCX62B
CAS number
156722-18-8
Weight
Average: 374.521
Monoisotopic: 374.245709575
Chemical Formula
C23H34O4
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

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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
153976
PubChem Substance
347828605
ChemSpider
135709
ChEMBL
CHEMBL2068971
PharmGKB
PA166129554
Wikipedia
Rostafuroxin

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentHypertension,Essential1
2RecruitingTreatmentHigh Blood Pressure (Hypertension)1
2Unknown StatusTreatmentHypertension,Essential1

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/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 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
17-furanylsteroid skeleton / Androgen-skeleton / Androstane-skeleton / 3-hydroxysteroid / 17-hydroxysteroid / 3-beta-hydroxysteroid / Hydroxysteroid / 14-hydroxysteroid / Heteroaromatic compound / Tertiary alcohol
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on October 20, 2016 16:02 / Updated on June 04, 2019 07:36