Myricanol 5-glucoside (CHEM030214)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:44:26 UTC
Update Date2016-11-09 01:19:02 UTC
Accession NumberCHEM030214
Identification
Common NameMyricanol 5-glucoside
ClassSmall Molecule
DescriptionEpimyricanol 5-glucoside is found in fruits. Epimyricanol 5-glucoside is a constituent of the bark of Myrica rubra (Chinese bayberry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Myricanol glucosideHMDB
Myricanol-15-glucosideHMDB
Chemical FormulaC27H36O10
Average Molecular Mass520.569 g/mol
Monoisotopic Mass520.231 g/mol
CAS Registry Number90052-02-1
IUPAC Name2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({11,17-dihydroxy-3,4-dimethoxytricyclo[12.3.1.1²,⁶]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOC1=C(OC2OC(CO)C(O)C(O)C2O)C2=CC(=C1OC)C1=C(O)C=CC(CCC(O)CCCC2)=C1
InChI IdentifierInChI=1S/C27H36O10/c1-34-25-18-12-15(5-3-4-6-16(29)9-7-14-8-10-19(30)17(18)11-14)24(26(25)35-2)37-27-23(33)22(32)21(31)20(13-28)36-27/h8,10-12,16,20-23,27-33H,3-7,9,13H2,1-2H3
InChI KeyNPSYWDNXSMBWKP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as meta,meta-bridged biphenyls. These are cyclic diarylheptanoids where the two aryl groups are linked to each other by an ether group conjugated to their 3-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassDiarylheptanoids
Sub ClassCyclic diarylheptanoids
Direct ParentMeta,meta-bridged biphenyls
Alternative Parents
Substituents
  • Meta,meta-bridged biphenyl
  • Phenolic glycoside
  • Hexose monosaccharide
  • Glycosyl compound
  • O-glycosyl compound
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monosaccharide
  • Benzenoid
  • Oxane
  • Secondary alcohol
  • Acetal
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Polyol
  • Organic oxygen compound
  • Organooxygen compound
  • Alcohol
  • Hydrocarbon derivative
  • Primary alcohol
  • 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 Solubility0.37 g/LALOGPS
logP1.42ALOGPS
logP1.83ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)9.79ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area158.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity133.18 m³·mol⁻¹ChemAxon
Polarizability54.01 ųChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi9-9301540000-ad134cd10cc741a97100Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-052b-4232029000-af051331da28b11c93bbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0zml-0009160000-d76a7d57f464848734c0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-0009000000-fcbb81be4086d0498661Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-2139000000-ba85c39396a4ad7785a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-1306190000-6d95158e9a56fab1cbd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4u-1109010000-41c932d157868f046303Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-3029000000-99a3aaf4b4efa312e26cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0009010000-255bf98dee9671023bdaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f76-0306940000-05f548eb0ed6d5f77a4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052g-4209100000-2438dae6553298aabc22Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000090000-a0d796664e7b7999aa9aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0304790000-87a92f6b309a35dbaf51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052o-1009100000-20a574f3b848b987509bSpectrum
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 IDHMDB0036525
FooDB IDFDB015425
Phenol Explorer IDNot Available
KNApSAcK IDC00057637
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID88223
ChEBI IDNot Available
PubChem Compound ID97747
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.