Myrigalon B (CHEM030785)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 02:09:51 UTC
Update Date2016-11-09 01:19:08 UTC
Accession NumberCHEM030785
Identification
Common NameMyrigalon B
ClassSmall Molecule
DescriptionMyrigalon B is found in herbs and spices. Myrigalon B is isolated from Myrica gale (bog myrtle).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2,6-Dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenyl-1-propanoneHMDB
2',6'-Dihydroxy-4'-methoxy-3',5'-dimethyldihydrochalconeHMDB, MeSH
Myrigalone bMeSH
Chemical FormulaC18H20O4
Average Molecular Mass300.349 g/mol
Monoisotopic Mass300.136 g/mol
CAS Registry Number34328-55-7
IUPAC Name1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)-3-phenylpropan-1-one
Traditional Namemyrigalon B
SMILESCOC1=C(C)C(O)=C(C(=O)CCC2=CC=CC=C2)C(O)=C1C
InChI IdentifierInChI=1S/C18H20O4/c1-11-16(20)15(17(21)12(2)18(11)22-3)14(19)10-9-13-7-5-4-6-8-13/h4-8,20-21H,9-10H2,1-3H3
InChI KeySGSWJLOWQDDBPP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassLinear 1,3-diarylpropanoids
Sub ClassChalcones and dihydrochalcones
Direct Parent2'-Hydroxy-dihydrochalcones
Alternative Parents
Substituents
  • 2'-hydroxy-dihydrochalcone
  • Cinnamylphenol
  • Alkyl-phenylketone
  • Butyrophenone
  • Methoxyphenol
  • Phenylketone
  • Xylenol
  • Phenoxy compound
  • Benzoyl
  • O-cresol
  • P-cresol
  • Phenol ether
  • Xylene
  • Methoxybenzene
  • Aryl alkyl ketone
  • Aryl ketone
  • M-xylene
  • Anisole
  • Resorcinol
  • Alkyl aryl ether
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Vinylogous acid
  • Ketone
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.046 g/LALOGPS
logP3.3ALOGPS
logP5.37ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.74ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity86.29 m³·mol⁻¹ChemAxon
Polarizability32.72 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052e-5930000000-6249ecf03b7553738cc6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-005c-9818600000-9e7cadea6474b4b55a8cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0339000000-bb0de8c93fd4f100d5b9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0005-2921000000-1eb7bb753e7149fbc512Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00mo-2900000000-7c1a1a66c01e8e1dad77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0290000000-b11630d0fa1eeaec07e6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0gc1-0940000000-94a8623bf1f3cb87790dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-6910000000-df076405ecc85bbd26eaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-777c6adb89098858834eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kr-1950000000-5924c1cad1e80b76edaaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9640000000-dfe528ce98dd06959c39Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0319000000-6c405f77a92da18de79fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fr5-1902000000-e2abe8c88a5b058828d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aov-2910000000-da9a9a8c094051cd4dd2Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0037246
FooDB IDFDB016257
Phenol Explorer IDNot Available
KNApSAcK IDC00007997
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8261706
ChEBI IDNot Available
PubChem Compound ID10086169
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.