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Methyl kakuol

CAT: 0804-HY-N7965-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N7965-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Methyl kakuol shows agonistic activity against TRPA1 with an EC50 of 0.27 µM[1].
CAS Number
70342-29-9
UNSPSC
12352005
Hazard Statement
H302-H315-H319
Target
TRP Channel
Type
Natural Products
Related Pathways
Membrane Transporter/Ion Channel; Neuronal Signaling
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/methyl-kakuol.html
Solubility
10 mM in DMSO
Smiles
O=C(C(C=C(OCO1)C1=C2)=C2OC)CC
Molecular Formula
C11H12O4
Molecular Weight
208.21
Precautions
P264-P270-P280-P302+P352-P305+P351+P338-P330-P362+P364-P501
References & Citations
[1]Takashi Matsumoto, et al. In Vivo Pharmacokinetic Analysis Utilizing Non-Targeted and Targeted Mass Spectrometry and In Vitro Assay against Transient Receptor Potential Channels of Maobushisaishinto and Its Constituent Asiasari Radix. Molecules. 2020 Sep 18;25 (18) :4283.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported
Isoform
TRPA1

Chemical Information

1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one
CAS Number70342-29-9
PubChem CID13672435
IUPAC Name1-(6-methoxy-1,3-benzodioxol-5-yl)propan-1-one
Molecular FormulaC11H12O4
Molecular Weight208.21
XLogP1.9
Topological Polar Surface Area44.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count15
Formal Charge0
Complexity241
SMILES
CCC(=O)C1=CC2=C(C=C1OC)OCO2
InChI
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
InChIKey
XPHIRVUYIBXETG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(6-Methoxy-2H-1,3-benzodioxol-5-yl)propan-1-one
CAS: 70342-29-9
CID: 13672435
Formula: C11H12O4
MW: 208.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight208.21
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass208.07355886
Monoisotopic Mass208.07355886
Topological Polar Surface Area44.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity241
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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