Myrigalone H (CHEM034303)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:49:09 UTC
Update Date2016-11-09 01:21:06 UTC
Accession NumberCHEM034303
Identification
Common NameMyrigalone H
ClassSmall Molecule
DescriptionMyrigalone H is found in herbs and spices. Myrigalone H is a constituent of the fruit of Myrica gale (bog myrtle).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1-Dicyclopropyl-N-(2-oxazolinyl)-methylamineHMDB
1-(2,4-Dihydroxy-6-methoxy-3-methylphenyl)-3-phenyl-1-propanoneHMDB
2',4'-Dihydroxy-6'-methoxy-3'-methyldihydrochalconeHMDB
2-((Dicyclopropylmethyl)amino)-2-oxazolineHMDB
2-((Dicyclopropylmethyl)imino)-oxazolidineHMDB
2-((Dicyclopropylmethyl)imino)oxazolidineHMDB
2-(dicyclopropylmethylamino)-2-OxazolineHMDB
2-(N-(Dicyclopropylmethyl)amino)oxazolineHMDB
2-(N-(Dicyclopropylmethyl)amino)oxazoline phosphate saltHMDB
4,5-dihydro-N-(Dicyclopropylmethyl)-2-oxazolamineHMDB
N-(Dicyclopropylmethyl)-4,5-dihydro-1,3-oxazol-2-amineHMDB
N-(Dicyclopropylmethyl)-4,5-dihydro-2-oxazolamineHMDB
N-(Dicyclopropylmethyl)-4,5-dihydrooxazol-2-amineHMDB
OxaminozolineHMDB
Oxaminozoline hemifumarate saltHMDB
RilmenideneHMDB
Rilmenidene hemifumarate saltHMDB
RilmenidiaHMDB
RilmenidineHMDB
Rilmenidine hemifumarateHMDB
Rilmenidine hemifumarate saltHMDB
RilmenidinumHMDB
Chemical FormulaC17H18O4
Average Molecular Mass286.322 g/mol
Monoisotopic Mass286.121 g/mol
CAS Registry Number143502-00-5
IUPAC Name1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)-3-phenylpropan-1-one
Traditional Namemyrigalone H
SMILESCOC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C(C)C(O)=C1
InChI IdentifierInChI=1S/C17H18O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-7,10,19-20H,8-9H2,1-2H3
InChI KeyZDJYWPQCNAPESX-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
  • Phenoxy compound
  • Benzoyl
  • O-cresol
  • Phenol ether
  • Resorcinol
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • Anisole
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Toluene
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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 Solubility0.04 g/LALOGPS
logP3.28ALOGPS
logP4.21ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)8.32ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity81.25 m³·mol⁻¹ChemAxon
Polarizability30.84 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-5920000000-7c694791d6166ed8cf65Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-014i-6815900000-8dee2d25494c1072c764Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0290000000-26f432499ef3b8ced191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1920000000-55d47809936801ca9023Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2900000000-38f581d821e8aff414c8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0190000000-fdfcb9e95d023aac3632Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0f79-0950000000-eb5bb6ccea2394bd2652Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0674-5910000000-6ecda5de29f39d7ec3dfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0290000000-b20320d4a69e2495dd32Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-2960000000-c754614cc99271f96a94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0043-6940000000-9822c08c31857bf15125Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0090000000-70be716e768197d9205aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0543-2910000000-9b5582b6d710e245c2ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-4910000000-de862f94160227e3985aSpectrum
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 IDHMDB0041169
FooDB IDFDB021060
Phenol Explorer IDNot Available
KNApSAcK IDC00008117
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8260922
ChEBI IDNot Available
PubChem Compound ID10085385
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.