Methyl kakuol , CAS No.70342-29-9

CAS: 70342-29-9 Cat. No.: M650505 Summenformel: C₁₁H₁₂O₄ Molekulargewicht: 208.21 PubChem CID: 13672435

Synonyms

E80642 | FS-7214 | 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one | 1-Propanone, 1-(6-methoxy-1,3-benzodioxol-5-yl)- | 1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one | HY-N7965 | AKOS030618827 | DTXSID50546362 | FT-0775808 | 1-(6-methoxybenzo[d][1,3]di

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Methyl kakuol shows agonistic activity against TRPA1 with an EC 50 of 0.27 µM

In Vivo

The maximum concentration (C max ) of Methyl kakuol at a dose of 2 g/kg (containing 1156 µg/kg, 294 µg/kg, 452 µg/kg, 852 µg/kg asarinin, sesamin, methyl kakuol, and amide A, respectively) is 98.2 ng/mL . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

IC50& Target:TRPA1

Specifications

Synonyme

E80642 | FS-7214 | 1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one | 1-Propanone, 1-(6-methoxy-1,3-benzodioxol-5-yl)- | 1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one | HY-N7965 | AKOS030618827 | DTXSID50546362 | FT-0775808 | 1-(6-methoxybenzo[d][1,3]di

Biochemische und physiologische Mechanismen

Methyl kakuol shows agonistic activity against TRPA1 with an EC 50 of 0.27 µM.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

AGONIST

Namen und Kennungen

Kanonisches Lächeln

CCC(=O)C1=CC2=C(C=C1OC)OCO2

IUPAC Name

1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one

InChIKey

XPHIRVUYIBXETG-UHFFFAOYSA-N

INCHI

1S/C11H12O4/c1-3-8(12)7-4-10-11(15-6-14-10)5-9(7)13-2/h4-5H,3,6H2,1-2H3

Isomere SMILES

CCC(=O)C1=CC2=C(C=C1OC)OCO2

Alternative CAS-Nummer

70342-29-9

PubChem CID

13672435

Molekulargewicht

208.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Aryl alkyl ketones Anisoles Alkyl aryl ethers Oxacyclic compounds Acetals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzodioxole - Anisole - Aryl alkyl ketone - Aryl ketone - Alkyl aryl ether - Benzenoid - Ketone - Acetal - Oxacycle - Ether - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aldehyde - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 208.210 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 208.074 Da
• Monoisotopic Mass: 208.074 Da
• Topological Polar Surface Area: 44.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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