Record Information
Version1.0
Creation date2010-04-08 22:05:27 UTC
Update date2019-11-26 02:57:44 UTC
Primary IDFDB002640
Secondary Accession Numbers
  • FDB002639
Chemical Information
FooDB Name(±)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan
Description(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone (R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan has been detected, but not quantified in, a few different foods, such as common beans (Phaseolus vulgaris), green beans (Phaseolus vulgaris), and yellow wax beans (Phaseolus vulgaris). This could make (R)-3',7-dihydroxy-2',4'-dimethoxyisoflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan.
CAS Number57128-11-7
Structure
Thumb
Synonyms
SynonymSource
(+/-)-mucronulatolChEMBL, HMDB
(+)-MucronulatolHMDB
(R)-MucronulatolHMDB
3',7-Dihydroxy-2',4'-dimethoxyisoflavanMeSH, HMDB
MucronulatolMeSH
(+-)-Mucronulatolbiospider
7,3'-Dihydroxy-2',4'-dimethoxyisoflavanbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.058 g/LALOGPS
logP2.76ALOGPS
logP2.88ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)9.25ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area68.15 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.89 m³·mol⁻¹ChemAxon
Polarizability31.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC17H18O5
IUPAC name3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
InChI IdentifierInChI=1S/C17H18O5/c1-20-14-6-5-13(17(21-2)16(14)19)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3
InChI KeyNUNFZNIXYWTZMW-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C(OC)=C(C=C1)C1COC2=CC(O)=CC=C2C1
Average Molecular Weight302.3218
Monoisotopic Molecular Weight302.115423686
Classification
Description Belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent3'-hydroxy,4'-methoxyisoflavonoids
Alternative Parents
Substituents
  • 3'-hydroxy,4'-methoxyisoflavonoid
  • 2p-methoxyisoflavonoid-skeleton
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Isoflavan
  • Benzopyran
  • M-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • Chromane
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 67.54%; H 6.00%; O 26.46%DFC
Melting PointMp 227-229°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00dr-0792000000-45287359a30832a00bf4Spectrum
Predicted GC-MS(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0089-3223900000-1d8c1817a182ade16a80Spectrum
Predicted GC-MS(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS(R)-3',7-Dihydroxy-2',4'-dimethoxyisoflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0uk9-0918000000-8fff6673a2556321d6aeSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0951000000-a5b30f6265793cc88044Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-1910000000-0a6f205c78f9fb160c3eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0319000000-9124c07fc707d1cac393Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0974000000-a61ab342c30210b24c47Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2930000000-5cffb04e464eaa08989aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udj-0918000000-2fdcaa21ae60fc2090a4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f6t-0911000000-403150e58ae5ea81bb1dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00yi-0910000000-3fbd93eeb7de3c410e4eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-c1d1ac47665b26293f56Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ukj-0392000000-ad40b960e43bcabf51b2Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000b-1790000000-d1c0755a72db13dbb5bfSpectrum
NMRNot Available
ChemSpider ID3682776
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID4484949
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30717
CRC / DFC (Dictionary of Food Compounds) IDGCG20-J:CMV20-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDC00009715
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.