5'-Hydroxy-3'-methoxysativan (CHEM032898)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 03:46:55 UTC
Update Date2016-11-09 01:20:48 UTC
Accession NumberCHEM032898
Identification
Common Name5'-Hydroxy-3'-methoxysativan
ClassSmall Molecule
Description5'-Hydroxy-3'-methoxysativan is found in alfalfa. 5'-Hydroxy-3'-methoxysativan is a constituent of Medicago sativa (alfalfa).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
5',7-Dihydroxy-2',3',4'-trimethoxyisoflavanHMDB
7,5'-Dihydroxy-2',3',4'-trimethoxyisoflavanHMDB
Chemical FormulaC18H20O6
Average Molecular Mass332.348 g/mol
Monoisotopic Mass332.126 g/mol
CAS Registry Number139906-02-8
IUPAC Name3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
Traditional Name3-(5-hydroxy-2,3,4-trimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol
SMILESCOC1=C(O)C=C(C2COC3=C(C2)C=CC(O)=C3)C(OC)=C1OC
InChI IdentifierInChI=1S/C18H20O6/c1-21-16-13(8-14(20)17(22-2)18(16)23-3)11-6-10-4-5-12(19)7-15(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3
InChI KeyDGDBODTZBJMGDR-UHFFFAOYSA-N
Chemical Taxonomy
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
  • 3p-methoxyisoflavonoid-skeleton
  • Hydroxyisoflavonoid
  • Isoflavanol
  • Isoflavan
  • Chromane
  • Benzopyran
  • Methoxyphenol
  • 1-benzopyran
  • 4-alkoxyphenol
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Organoheterocyclic compound
  • Oxacycle
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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 Solubility0.08 g/LALOGPS
logP2.58ALOGPS
logP2.72ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area77.38 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.35 m³·mol⁻¹ChemAxon
Polarizability34.91 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, Positivesplash10-0uxr-0329000000-77bebeca0059e0f207bcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-03di-1110900000-6fd5f086d753d5233e29Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0089-0709000000-fe0f9e05f993365ff001Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0936000000-7643af156fa7fb85c4cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-1930000000-f5fca67194a487aabec3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0219000000-67c6253108238ddd2591Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lr-0977000000-18a4352425840cd627a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-6970000000-7169e8f32c40b1871747Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0109000000-8b96ebcbf00a959e7240Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0409000000-4419db19571d05673791Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06xt-0951000000-c4d4e1b686e9bf9412cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0019000000-4ea2bd26ed3df0eb2788Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000t-0195000000-9a96a0d47a772d851535Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0079-6983000000-90496469c1aaf184559cSpectrum
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 IDHMDB0039571
FooDB IDFDB019192
Phenol Explorer IDNot Available
KNApSAcK IDC00019671
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35014824
ChEBI ID175246
PubChem Compound ID131752680
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.