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

CAS: 6415-59-4 Cat. No.: S329528 Molecular Weight: 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

Overview

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

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-

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCCCC1C2CCCC=C2C(=O)O1
• Molecular Weight: 194.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Isobenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Associated Targets(Human)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in 100% ethanol , acetonitrile, methanol, and ethyl acetate.
• Refractive Index: n20D1.5 (Predicted)
• Boil Point(°C): ~342.0° C at 760 mmHg (Predicted)
• Melt Point(°C): 47.53° C (Predicted)
• Molecular Weight: 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