Marinobufogenin - ≥99% , CAS No.470-42-8

CAS: 470-42-8 Cat. No.: M647501 Molecular Weight: 400.51 PubChem CID: 11969465

GRADE & PURITY ≥99%

Synonyms

Denopamine (JAN/INN) | UNII-3KBT25GV2B | CLOCORTOLONE (USP-RS) | CHEBI:146151 | MARCINOBUFAGIN | Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-, (3.beta.,5.beta.,15.beta.)- | SCHEMBL1483986 | 5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,5-dihydroxy

Storage

Protected from light,Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Marinobufogenin is a strong inhibitor of Na + /K + ATPase that has been identified in mammalian plasma

Form:Solid

IC50& Target:IC50: Na + /K + ATPase

Specifications

Synonyms

Denopamine (JAN/INN) | UNII-3KBT25GV2B | CLOCORTOLONE (USP-RS) | CHEBI:146151 | MARCINOBUFAGIN | Bufa-20, 22-dienolide, 14, 15-epoxy-3, 5-dihydroxy-, (3.beta., 5.beta., 15.beta.)- | SCHEMBL1483986 | 5beta-Bufa-20, 22-dienolide, 14, 15beta-epoxy-3beta, 5-dihydroxy

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

Marinobufogenin is a strong inhibitor of Na + /K + ATPase that has been identified in mammalian plasma.

Storage

Protected from light, Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC12CCC(CC1(CCC3C2CCC4(C35C(O5)CC4C6=COC(=O)C=C6)C)O)O
• IUPAC Name: 5-[(1R,2S,4R,6R,7R,10S,11R,14S,16S)-14,16-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one
• InChIKey: JMNQTHQLNRILMH-OBBGIPBRSA-N
• INCHI: 1S/C24H32O5/c1-21-8-5-15(25)12-23(21,27)10-7-17-16(21)6-9-22(2)18(11-19-24(17,22)29-19)14-3-4-20(26)28-13-14/h3-4,13,15-19,25,27H,5-12H2,1-2H3/t15-,16-,17+,18+,19+,21+,22+,23-,24+/m0/s1
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4C6=COC(=O)C=C6)C)O)O
• Alternate CAS: 470-42-8
• PubChem CID: 11969465
• NSC Number: 234205
• MeSH Entry Terms: marinobufagenin;marinobufogenin
• Molecular Weight: 400.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Naphthopyrans Naphthalenes Pyranones and derivatives Oxanes Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Epoxides Dialkyl ethers Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Naphthopyran - Naphthalene - Pyranone - Pyran - Oxane - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Lactone - Secondary alcohol - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.
• 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

Chemical and Physical Properties

• Solubility: DMSO : 100 mg/mL (249.68 mM; Need ultrasonic)
• Molecular Weight: 400.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 400.225 Da
• Monoisotopic Mass: 400.225 Da
• Topological Polar Surface Area: 79.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 833.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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