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Methyl caffeate

CAT: 0804-HY-N6005-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N6005-03Size:100 mg
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Description
Methyl caffeate, an antimicrobial agent, shows moderate antimicrobial and prominent antimycobacterial activities. Methyl caffeate also exhibits α-glucosidase inhibition activity, oxidative stress inhibiting activity, anti-platelet activity, antiproliferative activity in cervix adenocarcinoma and anticancer activity in lung and leukmia cell lines[1].
CAS Number
3843-74-1
UNSPSC
12352005
Hazard Statement
H315, H319
Target
Bacterial
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/methyl-caffeate.html
Concentration
10mM
Purity
99.89
Solubility
DMSO : 33.33 mg/mL (ultrasonic; warming; heat to 60°C)
Smiles
O=C(OC)/C=C/C1=CC=C(O)C(O)=C1
Molecular Formula
C10H10O4
Molecular Weight
194.18
Precautions
H315, H319
References & Citations
[1]Balachandran C, et, al. Antimicrobial and Antimycobacterial Activities of Methyl Caffeate Isolated from Solanum torvum Swartz. Fruit. Indian J Microbiol. 2012 Dec;52 (4) :676-81.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Methyl Caffeate

Methyl caffeate is an alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol. It is a methyl ester and an alkyl caffeate ester.

CAS Number3843-74-1
PubChem CID689075
IUPAC Namemethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC10H10O4
Molecular Weight194.18
XLogP1.5
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity224
SMILES
COC(=O)/C=C/C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChIKey
OCNYGKNIVPVPPX-HWKANZROSA-N
Chemical Structure
2D Structure
2D structure of Methyl Caffeate
CAS: 3843-74-1
CID: 689075
Formula: C10H10O4
MW: 194.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.18
XLogP31.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass194.05790880
Monoisotopic Mass194.05790880
Topological Polar Surface Area66.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity224
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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OR955583-01Methyl caffeate
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GTR19239410-013-Methyl-2-butenyl caffeate
GTR19239409-013-Methyl-3-butenyl caffeate
380726Lupeol caffeate
300248Ethyl caffeate
TBZ2764Phenethyl caffeate
TB03232Octadecyl caffeate
sc-506024Eicosanyl caffeate

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