Bufarenogin , CAS No.17008-65-0

CAS: 17008-65-0 Cat. No.: B646372 Fórmula: C₂₄H₃₂O₆ Peso molecular: 416.51 PubChem CID: 167607

Synonyms

HY-N6573 | 3,12,14-Trihydroxy-11-oxobufa-20,22-dienolide | SCHEMBL21578316 | 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one | DTXSID109377

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Bufarenogin induces intrinsic apoptosis via Bax and ANT cooperation.

In Vitro

Bufarenogin induced intrinsic apoptosis through the cooperation of Bax and adenine‐nucleotide translocator and inhibited the metastasis and growth of orthotopical CRC cells. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Sinónimos

HY-N6573 | 3,12,14-Trihydroxy-11-oxobufa-20,22-dienolide | SCHEMBL21578316 | 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one | DTXSID109377

Mecanismos bioquímicos e fisiológicos

Bufarenogin induces intrinsic apoptosis via Bax and ANT cooperation.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Tipo de ação

ACTIVATOR

Nomes e identificadores

• Sorrisos canónicos: CC12CCC(CC1CCC3C2C(=O)C(C4(C3(CCC4C5=COC(=O)C=C5)O)C)O)O
• IUPAC Name: 5-[(3S,5R,8R,9S,10S,12S,13S,14S,17R)-3,12,14-trihydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• InChIKey: SOGONHOGEFLVPE-PUVOGLICSA-N
• INCHI: 1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19,21,25,28-29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,21-,22+,23+,24+/m1/s1
• SMILES isoméricas: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)[C@H]([C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O
• CAS alternativo: 17008-65-0
• PubChem CID: 167607
• Termos de entrada MeSH: bufarenogin
• Peso molecular: 416.51

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Bufanolides and derivatives
• Alternative Parents: 3-beta-hydroxysteroids 14-hydroxysteroids 12-hydroxysteroids 11-oxosteroids Pyranones and derivatives Tertiary alcohols Heteroaromatic compounds Secondary alcohols Lactones Ketones Cyclic alcohols and derivatives Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bufanolide-skeleton - 3-hydroxysteroid - 12-hydroxysteroid - 14-hydroxysteroid - Hydroxysteroid - 11-oxosteroid - Oxosteroid - 3-beta-hydroxysteroid - Pyranone - Pyran - Heteroaromatic compound - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ketone - Lactone - Polyol - Organoheterocyclic compound - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organic oxide - Organooxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descrição: 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

Alvos associados (humanos)

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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Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 416.500 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 416.22 Da
• Monoisotopic Mass: 416.22 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 847.000
• 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