Rostafuroxin - Moligand™, ≥98% , CAS No.156722-18-8

CAS: 156722-18-8 Cat. No.: R286971 Molecular Weight: 374.51 PubChem CID: 153976

GRADE & PURITY Moligand™, ≥98%

Synonyms

2-Propenyl ester of acetic acid | (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol | P848LCX62B | rostafuroxine | DB12350 | (1S,2S,5S,7R,10R,11S,14R,15S)-14-(fu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Rostafuroxin (PST 2238), a digitoxigenin derivative, is an orally active and potent Na+,K+-ATPase (ATP1A1) antognist. Rostafuroxin binds specifically to the ATP1A1 extracellular domain and blocks respiratory syncytial virus (RSV)-triggered EGFR Tyr845 phosphorylation. Rostafuroxin has antihypertensive and anti-RSV activity.

Specifications

Synonyms

2-Propenyl ester of acetic acid | (3S, 5R, 8R, 9S, 10S, 13S, 14S, 17S)-17-(furan-3-yl)-10, 13-dimethyl-2, 3, 4, 5, 6, 7, 8, 9, 11, 12, 15, 16-dodecahydro-1H-cyclopenta[a]phenanthrene-3, 14, 17-triol | P848LCX62B | rostafuroxine | DB12350 | (1S, 2S, 5S, 7R, 10R, 11S, 14R, 15S)-14-(fu

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Na+/K+ATPase modulator. Inhibits the Normalizes renal Na+/K+ATPase pump function in mutant adducin- and endogenous ouabain-dependent forms of hypertension. Reduces blood pressure in Milan hypertensive rats. Controls mania-like behaviors inMyshkinmice havi

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC12CCC(CC1CCC3C2CCC4(C3(CCC4(C5=COC=C5)O)O)C)O
• IUPAC Name: (3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
• InChIKey: AEAPORIZZWBIEX-DTBDINHYSA-N
• 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
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@]4(C5=COC=C5)O)O)C)O
• PubChem CID: 153976
• Molecular Weight: 374.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass 17-furanylsteroids and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: 17-furanylsteroids and derivatives
• Intermediate Tree Nodes: Not available
• 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 Oxacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 17-furanylsteroid skeleton - Androgen-skeleton - Androstane-skeleton - 3-hydroxysteroid - 17-hydroxysteroid - 3-beta-hydroxysteroid - Hydroxysteroid - 14-hydroxysteroid - Heteroaromatic compound - Tertiary alcohol - Furan - Cyclic alcohol - Secondary alcohol - Oxacycle - Organoheterocyclic compound - Polyol - Organic oxygen compound - Organooxygen compound - Alcohol - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• 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.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

ATP1A1 Tclin Sodium/potassium-transporting ATPase (386 Activities)

Discover Target: ATP1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 37.45, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 37.45, Max Conc. mM: 100
• Molecular Weight: 374.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 374.246 Da
• Monoisotopic Mass: 374.246 Da
• Topological Polar Surface Area: 73.800 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 609.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1