Sedanolide - Moligand™, ≥98% , CAS No.6415-59-4

CAS: 6415-59-4 Cat. No.: S329528 Fórmula: C₁₂H₁₈O₂ Peso molecular: 194.27

GRADE & PURITY Moligand™, ≥98%

Synonyms

3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one | AC-34894 | 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzouran-1-one | CCRIS 7108 | CHEBI:167849 | SCHEMBL7651293 | UPJFTVFLSIQQAV-UHFFFAOYSA-N | Q21099594 | trans-Neocnidilide | 3-butyl-1,3,3a,4,5,6-hexahydro-2-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

Sedanolide is an inducer of glutathione S-transferases (GSTs) and inhibitor of chemically induced carcinogenesis. It was shown to inhibit cyclooxygenase-1 and -2 (Cox-1 and -2) as well as topoisomerase I and topoisomerase II (Topo I and Topo II). Sedanolide is mosquitocidal, nematicidal and antifungal.

Specifications

Sinónimos

3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one | AC-34894 | 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzouran-1-one | CCRIS 7108 | CHEBI:167849 | SCHEMBL7651293 | UPJFTVFLSIQQAV-UHFFFAOYSA-N | Q21099594 | trans-Neocnidilide | 3-butyl-1,3,3a,4,5,6-hexahydro-2-

Especificações e pureza

Moligand™, ≥98%

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.

Grau

Moligand™

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528767265
• Sorrisos canónicos: CCCCC1C2CCCC=C2C(=O)O1
• IUPAC Name: 3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one
• InChIKey: UPJFTVFLSIQQAV-UHFFFAOYSA-N
• INCHI: 1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3
• SMILES isoméricas: CCCCC1C2CCCC=C2C(=O)O1
• Peso molecular: 194.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isobenzofurans
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isobenzofurans
• Alternative Parents: Gamma butyrolactones Tetrahydrofurans Enoate esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Isobenzofuran - Gamma butyrolactone - Tetrahydrofuran - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Lactone - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aliphatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isobenzofurans. These are organic aromatic compounds containing an isobenzofuran moiety.
• 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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Soluble in 100% ethanol , acetonitrile, methanol, and ethyl acetate.
• Índice de refração: n20D1.5 (Predicted)
• Ponto de ebulição (°C): ~342.0° C at 760 mmHg (Predicted)
• Ponto de fusão (°C): 47.53° C (Predicted)
• Peso molecular: 194.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 194.131 Da
• Monoisotopic Mass: 194.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 255.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1