(+)-Galeon (CHEM026538)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:03:23 UTC
Update Date2016-11-09 01:18:17 UTC
Accession NumberCHEM026538
Identification
Common Name(+)-Galeon
ClassSmall Molecule
Description(-)-Galeon is found in herbs and spices. (-)-Galeon is a constituent of Myrica gale (bog myrtle)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
GaleonHMDB
Chemical FormulaC20H22O4
Average Molecular Mass326.386 g/mol
Monoisotopic Mass326.152 g/mol
CAS Registry Number191999-64-1
IUPAC Name4-hydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one
Traditional Name4-hydroxy-18-methoxy-2-oxatricyclo[13.2.2.1³,⁷]icosa-1(17),3(20),4,6,15,18-hexaen-10-one
SMILESCOC1=CC2=CC=C1OC1=CC(CCC(=O)CCCC2)=CC=C1O
InChI IdentifierInChI=1S/C20H22O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,22H,2-6,9H2,1H3
InChI KeyQUSSPXNPULRXKG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as meta,para-diphenylether diarylheptanoids. These are cyclic diarylheptanoids where the two benzene rings are linked to each other by an ether group conjugated to the 3-position of one benzene ring and the 4-position of the other ring.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassCyclic diarylheptanoids
Direct ParentMeta,para-diphenylether diarylheptanoids
Alternative Parents
Substituents
  • Meta,para-diphenylether diarylheptanoid
  • Oxyneolignan skeleton
  • Diaryl ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Ketone
  • Cyclic ketone
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Organic oxide
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.0083 g/LALOGPS
logP4.49ALOGPS
logP4.62ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)8.4ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity92.67 m³·mol⁻¹ChemAxon
Polarizability34.37 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-002b-0096000000-adec5086c229b4118c10Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-008a-3039000000-56238ad213bbdc49b2f5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-22562d9b33c1b5ee013bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0019000000-9961b7891c3e00985773Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6u-0094000000-9b3e7c919a6f02b440beSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-659f2d6bb10c91dbc25aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0009000000-4936bc3da2815eff2fbeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-2096000000-d6b77a3595f3bf03e1b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0009000000-d133ab50982257e6dd6bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a6r-0009000000-88b108bce63b66e6aba5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-0090000000-545cc8edd9030b74befdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-976dd6ecdf84064dc4ffSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-056r-0029000000-e641917637d2faaf1eb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-0090000000-1eb05daf300d5f36d472Spectrum
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 IDHMDB0031534
FooDB IDFDB008142
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID17273581
ChEBI ID175168
PubChem Compound ID16116346
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.