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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:37:25 UTC
Update Date2019-07-23 06:06:39 UTC
HMDB IDHMDB0030526
Secondary Accession Numbers
  • HMDB30526
Metabolite Identification
Common NameIsovestitol
DescriptionIsovestitol is found in hyacinth bean. Phytoalexin of Lablab niger (hyacinth bean
Structure
Data?1563861999
Synonyms
ValueSource
4',7-Dihydroxy-2'-methoxyisoflavanHMDB
7,4'-Dihydroxy-2'-methoxyisoflavanHMDB
Chemical FormulaC16H16O4
Average Molecular Weight272.2958
Monoisotopic Molecular Weight272.104859
IUPAC Name3-(4-hydroxy-2-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Nameisovestitol
CAS Registry Number63631-42-5
SMILES
COC1=C(C=CC(O)=C1)C1COC2=C(C1)C=CC(O)=C2
InChI Identifier
InChI=1S/C16H16O4/c1-19-16-8-13(18)4-5-14(16)11-6-10-2-3-12(17)7-15(10)20-9-11/h2-5,7-8,11,17-18H,6,9H2,1H3
InChI KeyFFDNYMAHNWBKCH-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C2' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassO-methylated isoflavonoids
Direct Parent2'-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 2p-methoxyisoflavonoid-skeleton
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavan
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point95 - 97 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.049 g/LALOGPS
logP2.93ALOGPS
logP3.03ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.45ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity75.42 m³·mol⁻¹ChemAxon
Polarizability29.06 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, Positivesplash10-059f-0690000000-180d1c96f0e9bc8713d7JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0ukc-6538900000-4316f5d92e1fd25e580dJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0890000000-6c99ad5a8e9d09ab2422JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0940000000-bd9f4a7c26e8f861f365JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-2910000000-fcfe5da69108544cc238JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0390000000-bf9a85e085a3328f2939JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1790000000-da31b3a869ecec22f731JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-4920000000-bd600dee7576d197bbafJSpectraViewer | 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 IDFDB002398
KNApSAcK IDC00009709
Chemspider ID514489
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound591830
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.. .