7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone (CHEM027533)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-25 23:48:02 UTC
Update Date2016-11-09 01:18:28 UTC
Accession NumberCHEM027533
Identification
Common Name7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone
ClassSmall Molecule
Description7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone is found in herbs and spices. 7-Hydroxy-3-(3-hydroxy-4-methoxybenzyl)-5-methoxy-4-chromanone is a constituent of Muscari species.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H18O6
Average Molecular Mass330.332 g/mol
Monoisotopic Mass330.110 g/mol
CAS Registry Number107585-73-9
IUPAC Name7-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methoxy-3,4-dihydro-2H-1-benzopyran-4-one
Traditional Name7-hydroxy-3-[(3-hydroxy-4-methoxyphenyl)methyl]-5-methoxy-2,3-dihydro-1-benzopyran-4-one
SMILESCOC1=C(O)C=C(CC2COC3=CC(O)=CC(OC)=C3C2=O)C=C1
InChI IdentifierInChI=1S/C18H18O6/c1-22-14-4-3-10(6-13(14)20)5-11-9-24-16-8-12(19)7-15(23-2)17(16)18(11)21/h3-4,6-8,11,19-20H,5,9H2,1-2H3
InChI KeyDQWZEKHEHONAKP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as homoisoflavanones. These are homoisoflavonoids with a structure based on the chromanone system. Chromanone is a bicyclic compound consisting of a 3,4-dihydro-1-benzopyran, which bears a ketone group at the 4-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassHomoisoflavonoids
Sub ClassHomoisoflavans
Direct ParentHomoisoflavanones
Alternative Parents
Substituents
  • Homoisoflavanone
  • Chromone
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Ketone
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Organic oxygen compound
  • 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 Solubility0.041 g/LALOGPS
logP2.85ALOGPS
logP2.51ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.22 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity87.22 m³·mol⁻¹ChemAxon
Polarizability33.03 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, Positivesplash10-0v4i-0926000000-67725084c15311fd20f1Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0bt9-1520900000-c6292df7bef2e0980cc2Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0419000000-e99173225b88d52c3ca6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0923000000-ff69f0d79eef78337c6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01b9-2900000000-394fafa1397e93768b77Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0209000000-f5d4c4569b6c70d51942Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0449000000-e90c527e2e99a22c2f4bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1981000000-4c6b5a2e3db4612fe876Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0009000000-f70a21ae4a7374ff67cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-053s-0957000000-c82f4047b2c9e7e9a8e2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05ox-1942000000-e203a2c07e9764005d8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0009000000-de11969ae6615b28f3d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0339000000-a9cf0e3e862fef7ce068Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-0963000000-33404e7d7de2ee67f2f9Spectrum
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 IDHMDB0033299
FooDB IDFDB011323
Phenol Explorer IDNot Available
KNApSAcK IDC00056424
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID10289997
ChEBI ID175206
PubChem Compound ID21676258
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.