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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:23:17 UTC
Update Date2019-07-23 06:25:40 UTC
HMDB IDHMDB0038103
Secondary Accession Numbers
  • HMDB38103
Metabolite Identification
Common Name(R)-Hispaglabridin B
Description(R)-Hispaglabridin B is found in herbs and spices. (R)-Hispaglabridin B is isolated from Glycyrrhiza glabra (licorice).
Structure
Data?1563863140
Synonyms
ValueSource
Hispaglabridin bHMDB
Chemical FormulaC25H26O4
Average Molecular Weight390.4715
Monoisotopic Molecular Weight390.18310932
IUPAC Name6-{12,12-dimethyl-3,11-dioxatricyclo[8.4.0.0²,⁷]tetradeca-1(10),2(7),8,13-tetraen-5-yl}-2,2-dimethyl-2H-chromen-5-ol
Traditional Namehispaglabridin B
CAS Registry Number68978-02-9
SMILES
CC1(C)OC2=C(C=C1)C(O)=C(C=C2)C1COC2=C(C1)C=CC1=C2C=CC(C)(C)O1
InChI Identifier
InChI=1S/C25H26O4/c1-24(2)11-9-18-20(28-24)8-6-17(22(18)26)16-13-15-5-7-21-19(23(15)27-14-16)10-12-25(3,4)29-21/h5-12,16,26H,13-14H2,1-4H3
InChI KeyCJUFYKORDZSOLF-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound 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
  • Pyranochromene
  • 2,2-dimethyl-1-benzopyran
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • 1-hydroxy-4-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 Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point84 - 86 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00065 g/LALOGPS
logP5.23ALOGPS
logP5.3ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)9.7ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity115.77 m³·mol⁻¹ChemAxon
Polarizability43.46 ųChemAxon
Number of Rings5ChemAxon
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, Positivesplash10-004i-0039000000-f0ee42277e93b8f0ec71JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0002-1123900000-55d33550cb3e76d24e18JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-0609000000-d27d8e82d74b0c84c60bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1739000000-79eaa8fb69ee0b9c0ea1JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ks-3934000000-d779a93f33f209ba49dcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0109000000-964612f1a150a640fd1eJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002r-0519000000-cce6676ae5b27bb691f6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a70-0944000000-96d7bfcf85ac66d6da71JSpectraViewer | 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 IDFDB017325
KNApSAcK IDC00009735
Chemspider ID4476698
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5318057
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.. .