7-Hydroxy-2',3',4'-trimethoxyisoflavan (CHEM032838)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:44:16 UTC
Update Date2016-11-09 01:20:47 UTC
Accession NumberCHEM032838
Identification
Common Name7-Hydroxy-2',3',4'-trimethoxyisoflavan
ClassSmall Molecule
Description7-Hydroxy-2',3',4'-trimethoxyisoflavan is found in alfalfa. 7-Hydroxy-2',3',4'-trimethoxyisoflavan is a constituent of Medicago sativa (alfalfa).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(R)-7-Hydroxy-2',3',4'-trimethoxyisoflavanHMDB
Chemical FormulaC18H20O5
Average Molecular Mass316.348 g/mol
Monoisotopic Mass316.131 g/mol
CAS Registry Number136027-12-8
IUPAC Name3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name3-(2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
SMILESCOC1=C(OC)C(OC)=C(C=C1)C1COC2=C(C1)C=CC(O)=C2
InChI IdentifierInChI=1S/C18H20O5/c1-20-15-7-6-14(17(21-2)18(15)22-3)12-8-11-4-5-13(19)9-16(11)23-10-12/h4-7,9,12,19H,8,10H2,1-3H3
InChI KeyNAIULWLSYSLHJW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' 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 Parent4'-O-methylated isoflavonoids
Alternative Parents
Substituents
  • 4p-methoxyisoflavonoid
  • 2p-methoxyisoflavonoid-skeleton
  • 3p-methoxyisoflavonoid-skeleton
  • Isoflavanol
  • Hydroxyisoflavonoid
  • Isoflavan
  • 1-benzopyran
  • Chromane
  • Benzopyran
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 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
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 Solubility0.013 g/LALOGPS
logP2.92ALOGPS
logP3.02ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.78ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity86.37 m³·mol⁻¹ChemAxon
Polarizability34.09 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, Positivesplash10-0udr-0696000000-7446d1d70fb9fa3f249bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-2319000000-1a264463aa5361efa49bSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01b9-0928000000-72f5e72ea6b9f8cd3a59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0933000000-e340a79c48312cd5a6c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-1910000000-91967f3e70dcfdfc96ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0319000000-0c2d4f1aa418c7dfd5e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0984000000-cfca44845f9cfafc1d93Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00xr-3950000000-9dc2afd939fee34af167Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-bcded00edd04641049faSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0394000000-e9539ae1337d55553d7eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01bi-2970000000-f199a2c91cd96249e6f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0409000000-64e3e3ddfa4d8d0e04adSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0927000000-76ec98c23089527e7d2eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00as-0920000000-a833fcc57852f53f12a6Spectrum
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 IDHMDB0039510
FooDB IDFDB019120
Phenol Explorer IDNot Available
KNApSAcK IDC00019591
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID28682031
ChEBI ID175069
PubChem Compound ID54100766
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.