5'-Hydroxy-3',4',7,8-tetramethoxyflavan (CHEM033525)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:14:13 UTC
Update Date2016-11-09 01:20:56 UTC
Accession NumberCHEM033525
Identification
Common Name5'-Hydroxy-3',4',7,8-tetramethoxyflavan
ClassSmall Molecule
Description5'-Hydroxy-3',4',7,8-tetramethoxyflavan is found in fruits. 5'-Hydroxy-3',4',7,8-tetramethoxyflavan is a constituent of the roots of Muntingia calabura (Jamaica cherry).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC19H22O6
Average Molecular Mass346.374 g/mol
Monoisotopic Mass346.142 g/mol
CAS Registry Number133342-93-5
IUPAC Name5-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3-dimethoxyphenol
Traditional Name5-(7,8-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3-dimethoxyphenol
SMILESCOC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(OC)=C(OC)C=C2
InChI IdentifierInChI=1S/C19H22O6/c1-21-15-8-6-11-5-7-14(25-17(11)19(15)24-4)12-9-13(20)18(23-3)16(10-12)22-2/h6,8-10,14,20H,5,7H2,1-4H3
InChI KeyYZRKAZJVZYMSAE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent8-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 8-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • Hydroxyflavonoid
  • Monohydroxyflavonoid
  • Flavan
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • O-dimethoxybenzene
  • 1-benzopyran
  • Dimethoxybenzene
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Oxacycle
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen 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 Solubility0.017 g/LALOGPS
logP2.79ALOGPS
logP3.15ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.83ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.38 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity92.55 m³·mol⁻¹ChemAxon
Polarizability36.99 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, Positivesplash10-0159-0319000000-5615d35b13b903935afdSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-1109500000-a99d4a726b0f1eb1550aSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0409000000-8ddbce1ef85d0872e5a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0901000000-8644e92343217de7381cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-0900000000-f3baf22a142a6101c313Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-2f4579fb6b5d04e4d4edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-0329000000-c2126fb2a8de51add6edSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0600-0290000000-151d8fe2a616646eac5cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-cb196bc62d3a6f9a8f3dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0209000000-d33326496a4e329b4373Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-0892000000-7004ab98f9cdd9fdeff0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-4596b1ec701d08b3219bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0129000000-be4e2968d9cd312b6db3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-2294000000-29fade73f8c36d57943cSpectrum
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 IDHMDB0040310
FooDB IDFDB020033
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014925
ChEBI ID175395
PubChem Compound ID75072281
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.