Bufotaline - ≥99% , CAS No.471-95-4

CAS: 471-95-4 Cat. No.: B303774 Peso molecular: 444.56 Número EC: 881-300-6

GRADE & PURITY ≥99%

Synonyms

AKOS030526151 | EINECS 228-208-9 | NCGC00485932-01 | Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3beta,5beta,16beta)- | (3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenan

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Bufotalin, a novel anti-osteoblastoma agent, is a cardiotoxic bufanolide steroid and a cardiac glycoside analogue.

Specifications

Sinónimos

AKOS030526151 | EINECS 228-208-9 | NCGC00485932-01 | Bufa-20, 22-dienolide, 16-(acetyloxy)-3, 14-dihydroxy-, (3beta, 5beta, 16beta)- | (3S, 5R, 8R, 9S, 10S, 13R, 14S, 16S, 17R)-3, 14-dihydroxy-10, 13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenan

Especificaciones y pureza

≥99%

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.

Pureza

≥99%

Nombres e identificadores

• Pubchem Sid: 504767047
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767047
• Sonrisas canónicas: CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=COC(=O)C=C5)C)C)O)O
• IUPAC Name: [(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
• InChIKey: VOZHMAYHYHEWBW-NVOOAVKYSA-N
• INCHI: 1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
• Isómeros SMILES: CC(=O)O[C@H]1C[C@@]2([C@@H]3CC[C@@H]4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@H]1C5=COC(=O)C=C5)C)C)O)O
• Peso molecular: 444.56
• Reaxy-Rn: 1302256
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1302256&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: Steroid esters 3-beta-hydroxysteroids 14-hydroxysteroids Pyranones and derivatives Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - Steroid ester - 3-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Pyranone - Pyran - Cyclic alcohol - Heteroaromatic compound - Tertiary alcohol - Carboxylic acid ester - Lactone - Secondary alcohol - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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: Bufanolide and derivatives [Fig] - Bufotoxins

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)

HL-60 (67320 Activities)

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MCF7 (126967 Activities)

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PC-3 (62116 Activities)

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SK-MEL-28 (48833 Activities)

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A549 (127892 Activities)

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HepG2 (196354 Activities)

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KB (17409 Activities)

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Objetivos asociados (no humanos)

MH60 (82 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive;Heat sensitive
• Peso molecular: 444.600 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 444.251 Da
• Monoisotopic Mass: 444.251 Da
• Topological Polar Surface Area: 93.100 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 878.000
• 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