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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:32:07 UTC
Update Date2019-07-23 06:21:09 UTC
HMDB IDHMDB0036399
Secondary Accession Numbers
  • HMDB36399
Metabolite Identification
Common Name2',7-Dihydroxy-4'-methoxy-8-prenylflavan
Description2',7-Dihydroxy-4'-methoxy-8-prenylflavan is found in fruits. 2',7-Dihydroxy-4'-methoxy-8-prenylflavan is a constituent of Morus alba (white mulberry).
Structure
Data?1563862869
SynonymsNot Available
Chemical FormulaC21H24O4
Average Molecular Weight340.4129
Monoisotopic Molecular Weight340.167459256
IUPAC Name2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name2-(2-hydroxy-4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-7-ol
CAS Registry NumberNot Available
SMILES
COC1=CC(O)=C(C=C1)C1CCC2=C(O1)C(CC=C(C)C)=C(O)C=C2
InChI Identifier
InChI=1S/C21H24O4/c1-13(2)4-8-17-18(22)10-5-14-6-11-20(25-21(14)17)16-9-7-15(24-3)12-19(16)23/h4-5,7,9-10,12,20,22-23H,6,8,11H2,1-3H3
InChI KeyLCGZWKGCXCRMAL-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavans
Direct Parent8-prenylated flavans
Alternative Parents
Substituents
  • 8-prenylated flavan
  • 4p-methoxyflavonoid-skeleton
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0066 g/LALOGPS
logP4.18ALOGPS
logP5.05ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)8.95ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity99.38 m³·mol⁻¹ChemAxon
Polarizability38.25 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-3249000000-a04592ce5b7c3674c385JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-01b9-1100900000-a3936aa4c6fddec583f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0639000000-9106153bc081bfde3066JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000f-1910000000-659cafa8ea7f8136451fJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014v-3900000000-c356b0e22507d99a0805JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0109000000-50ef29f48e7fa028d981JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0739000000-0435c0bed616907a49d4JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007c-5951000000-7d200f7ca89de8367433JSpectraViewer | MoNA
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015278
KNApSAcK IDNot Available
Chemspider ID7995064
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9819315
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .