Phaseollinisoflavan (CHEM028462)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:28:36 UTC
Update Date2016-11-09 01:18:41 UTC
Accession NumberCHEM028462
Identification
Common NamePhaseollinisoflavan
ClassSmall Molecule
DescriptionPhaseollinisoflavan is found in common bean. Phytoalexin from Phaseolus vulgaris (kidney bean), other Phaseolus species and Glycyrrhiza glabra (licorice
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(-)-PhaseollinisoflavanHMDB
3,4-dihydro-2,2-Dimethyl[3,6'-bi-2H-1-benzopyran]-5',7-diol, 9ciHMDB
PhaseolinisoflavanHMDB
PhaseollinMeSH, HMDB
PhaseollinisoflavanMeSH
Chemical FormulaC20H20O4
Average Molecular Mass324.370 g/mol
Monoisotopic Mass324.136 g/mol
CAS Registry Number40323-57-7
IUPAC Name6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethyl-2H-chromen-5-ol
Traditional Name6-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)-2,2-dimethylchromen-5-ol
SMILESCC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC(O)=C2
InChI IdentifierInChI=1S/C20H20O4/c1-20(2)8-7-16-17(24-20)6-5-15(19(16)22)13-9-12-3-4-14(21)10-18(12)23-11-13/h3-8,10,13,21-22H,9,11H2,1-2H3
InChI KeyUUJBHSNXZMGYBT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassPyranoisoflavonoids
Direct ParentPyranoisoflavonoids
Alternative Parents
Substituents
  • Pyranoisoflavonoid
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavan
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Oxacycle
  • Ether
  • 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 Solubility0.012 g/LALOGPS
logP3.77ALOGPS
logP4.09ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.44ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area58.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity93.35 m³·mol⁻¹ChemAxon
Polarizability35.94 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0a4r-1987000000-8371fc805be7cb9e958cSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-0zfs-4195600000-664b19f41205127907c4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00b9-1928000000-ee1050210e0496a816e5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0963000000-424c3aadc1084880ac94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-3920000000-a53a1bcd304489c7e7b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0219000000-90765added0f691569a6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00fr-0946000000-0dc59da88ccd590aa271Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-1920000000-9d3bdb7ff48329efe9ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0609000000-e1d84e643a7f3ef9fcd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0869000000-6c445948a577371f6fa1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-1931000000-86ca55e080ce88266647Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-b64caba2598a2db6662eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0139000000-d7b358e9b93d1ccbc2dbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-08gi-0792000000-b48aed48d6345a8de3bcSpectrum
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 IDHMDB0034411
FooDB IDFDB012805
Phenol Explorer IDNot Available
KNApSAcK IDC00002560
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID3682779
ChEBI IDNot Available
PubChem Compound ID4484952
Kegg Compound IDC10515
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.