Rapanone - ≥99% , CAS No.573-40-0

CAS: 573-40-0 Cat. No.: R647915 Fórmula: C₁₉H₃₀O₄ Peso molecular: 322.44 Número CE: 675-435-8

GRADE & PURITY ≥99%

Synonyms

MEGxp0_002021 | UNII-SH52PPU72X | 2,5-DIHYDROXY-3-TRIDECYL-2,5-CYCLOHEXADIENE-1,4-DIONE | DTXSID80205915 | ACon1_001259 | FS-6607 | E88591 | 2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione | NSC340285 | NSC-340285 | 2-Amino-4-(2-aminophenyl)-4-oxobu

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Rapanone is a natural benzoquinone that is a potent and selective inhibitor of human synovial PLA2.

Specifications

Sinónimos

MEGxp0_002021 | UNII-SH52PPU72X | 2,5-DIHYDROXY-3-TRIDECYL-2,5-CYCLOHEXADIENE-1,4-DIONE | DTXSID80205915 | ACon1_001259 | FS-6607 | E88591 | 2,5-Dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione | NSC340285 | NSC-340285 | 2-Amino-4-(2-aminophenyl)-4-oxobu

Especificações e pureza

≥99%

Mecanismos bioquímicos e fisiológicos

Rapanone is a natural benzoquinone. Rapanone exhibits a broad spectrum of biological actions, including anti-tumor, antioxidant, anti-inflammatory, antibacterial and antiparasitic. Rapanone also is a potent and selective human synovial PLA 2 inhibitor, wi

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

INHIBITOR

Pureza

≥99%

Nomes e identificadores

• Sorrisos canónicos: CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
• IUPAC Name: 2,5-dihydroxy-3-tridecylcyclohexa-2,5-diene-1,4-dione
• InChIKey: AMKNOBHCKRZHIO-UHFFFAOYSA-N
• INCHI: 1S/C19H30O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(22)16(20)14-17(21)19(15)23/h14,20,23H,2-13H2,1H3
• SMILES isoméricas: CCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
• Peso molecular: 322.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Quinones
              • Level8 Benzoquinones
                • Level9 P-benzoquinones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones - Quinones - Benzoquinones
• Direct Parent: P-benzoquinones
• Alternative Parents: Vinylogous acids Enols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-benzoquinone - Vinylogous acid - Enol - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
• External Descriptors: p-quinone

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)

MPEG1 Tchem Macrophage-expressed gene 1 protein (1 Activities)

Discover Target: MPEG1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ALOX5 Tclin Arachidonate 5-lipoxygenase (1 Activities)

Discover Target: ALOX5

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

F2 Tclin Thrombin (11687 Activities)

Discover Target: F2

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

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 Activities)

Discover Target: ALOX12

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

BGC-823 (3035 Activities)

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HCT-8 (3484 Activities)

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A549 (127892 Activities)

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Bel-7402 (4577 Activities)

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A2780 (11979 Activities)

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Alvos associados (não humanos)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Mycobacterium tuberculosis (203094 Activities)

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

Coptotermes formosanus (677 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 25 mg/mL (77.53 mM; ultrasonic and warming and heat to 60°C)
• Ponto de fusão (°C): 142-145°
• Peso molecular: 322.400 g/mol
• XLogP3: 6.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 12
• Exact Mass: 322.214 Da
• Monoisotopic Mass: 322.214 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 460.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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