Oleandrin（PBI-05204） - Moligand™, ≥98% , CAS No.465-16-7

CAS: 465-16-7 Cat. No.: O664488 Peso molecular: 576.72 Número EC: 207-361-5 PubChem CID: 11541511

GRADE & PURITY Moligand™, ≥98%

Synonyms

5β,20(22)-Cardenolide-3β,14,16β-triol-3-([2,6-dideoxy-3-O-methyl-α-L-arabinohexopyranosyl]oxy) 16-acetate | Neriostene | Neriolin | Neriol | Folinerin | Foliandrin | Corrigen

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Oleandrin is a steroid in the genus Nerium, which can inhibits the Na+, K+-ATPase activity with an IC50 of 620 nM.

Specifications

Sinónimos

5β, 20(22)-Cardenolide-3β, 14, 16β-triol-3-([2, 6-dideoxy-3-O-methyl-α-L-arabinohexopyranosyl]oxy) 16-acetate | Neriostene | Neriolin | Neriol | Folinerin | Foliandrin | Corrigen

Especificaciones y pureza

Moligand™, ≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-3-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• InChIKey: JLPDBLFIVFSOCC-XYXFTTADSA-N
• INCHI: 1S/C32H48O9/c1-17-29(35)24(37-5)14-27(39-17)41-21-8-10-30(3)20(13-21)6-7-23-22(30)9-11-31(4)28(19-12-26(34)38-16-19)25(40-18(2)33)15-32(23,31)36/h12,17,20-25,27-29,35-36H,6-11,13-16H2,1-5H3/t17-,20+,21-,22-,23+,24-,25-,27-,28-,29-,30-,31+,32-/m0/s1
• Isómeros SMILES: C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC)O
• WGK Alemania: 3
• RTECS: FH4585000
• CAS alternativo: 465-16-7,1315607-79-4
• PubChem CID: 11541511
• Términos de entrada MeSH: oleandrin
• Peso molecular: 576.72

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Clase Steroids and steroid derivatives
      • Subclass Steroid lactones
        • Level5 Cardenolides and derivatives
          • Level6 Cardenolide glycosides and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Cardenolides and derivatives
• Direct Parent: Cardenolide glycosides and derivatives
• Alternative Parents: Steroidal glycosides Steroid esters 14-hydroxysteroids Hexoses O-glycosyl compounds Oxanes Butenolides Dicarboxylic acids and derivatives Tertiary alcohols Enoate esters Secondary alcohols Lactones Cyclic alcohols and derivatives Oxacyclic compounds Acetals Dialkyl ethers Carbonyl compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cardanolide-glycoside - Steroidal glycoside - Steroid ester - 14-hydroxysteroid - Hydroxysteroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Dicarboxylic acid or derivatives - Monosaccharide - Oxane - Tertiary alcohol - Cyclic alcohol - Dihydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Secondary alcohol - Carboxylic acid ester - Lactone - Oxacycle - Carboxylic acid derivative - Dialkyl ether - Organoheterocyclic compound - Acetal - Ether - Organic oxygen compound - Alcohol - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Aliphatic heteropolycyclic compound
• Descripción: 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.
• External Descriptors: steroid ester - steroid saponin - 14beta-hydroxy steroid - cardenolide glycoside

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

Objetivos asociados (humanos)

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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MAOA Tclin Monoamine oxidase A (11911 Activities)

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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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OPRK1 Tclin Kappa opioid receptor (16155 Activities)

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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

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GRIN1 Tclin Glutamate (NMDA) receptor subunit zeta 1 (122 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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CCRF-CEM (65223 Activities)

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MCF7 (126967 Activities)

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BJ (6930 Activities)

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HEK293 (82097 Activities)

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A2780 (11979 Activities)

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LS174T (446 Activities)

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HeLa (62764 Activities)

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

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NOTCH1 Tchem Neurogenic locus notch homolog protein 1 (161 Activities)

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HPBALL (30 Activities)

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Hep 3B2 (2332 Activities)

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Objetivos asociados (no humanos)

Pde4d Phosphodiesterase 4D (4 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solubility：Ethanol: Soluble；Pyridine, Methanol, etc.: Soluble；DMSO: 60 mg/ml (104.04 mM)
• Peso molecular: 576.700 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 576.33 Da
• Monoisotopic Mass: 576.33 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1080.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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