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Showing Compound Glyceollidin I (FDB012264)

Record Information
Version1.0
Creation date2010-04-08 22:10:04 UTC
Update date2019-11-26 03:06:30 UTC
Primary IDFDB012264
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameGlyceollidin I
DescriptionGlyceollidin I belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids. Thus, glyceollidin I is considered to be a flavonoid. Glyceollidin I has been detected, but not quantified in, pulses and soy beans (Glycine max). This could make glyceollidin I a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Glyceollidin I.
CAS Number77979-21-6
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.055 g/LALOGPS
logP2.8ALOGPS
logP3.44ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity93.91 m³·mol⁻¹ChemAxon
Polarizability36.15 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H20O5
IUPAC name6-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol
InChI IdentifierInChI=1S/C20H20O5/c1-11(2)3-5-13-16(22)8-6-14-18(13)24-10-20(23)15-7-4-12(21)9-17(15)25-19(14)20/h3-4,6-9,19,21-23H,5,10H2,1-2H3
InChI KeyNLHMQOCIFRDSNU-UHFFFAOYSA-N
Isomeric SMILESCC(C)=CCC1=C(O)C=CC2=C1OCC1(O)C2OC2=C1C=CC(O)=C2
Average Molecular Weight340.3698
Monoisotopic Molecular Weight340.13107375
Classification
Description Belongs to the class of organic compounds known as pterocarpans. These are benzo-pyrano-furano-benzene compounds, containing the 6H-[1]benzofuro[3,2-c]chromene skeleton. They are derivatives of isoflavonoids.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassIsoflavonoids
Sub ClassFuranoisoflavonoids
Direct ParentPterocarpans
Alternative Parents
Substituents
  • Pterocarpan
  • Isoflavanol
  • Isoflavan
  • Chromane
  • Benzopyran
  • 1-benzopyran
  • Coumaran
  • Benzofuran
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Benzenoid
  • Tertiary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Polyol
  • Alcohol
  • 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:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSGlyceollidin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0096-5839000000-858d6245a651ec174c6dSpectrum
Predicted GC-MSGlyceollidin I, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-3010390000-1195b109f7343397fed5Spectrum
Predicted GC-MSGlyceollidin I, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-8d8d16c9bdc7898a43112015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0229000000-bdf81e8c85444048ffc42015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052p-3921000000-34e5cdedb144c673dde32015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0009000000-fd63e399cebf431bd2892021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0109000000-4df7a126b32562d141792021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-6964000000-76cea0f0dffb086a60452021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-2329000000-eafdbada92f1c59cfbb82015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07bu-6789000000-923dae28aadb6ce117982015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ke-9300000000-9ae9a7af70832cab4fb32015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0039000000-33472be30a9a3301cfa32021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0090000000-3b8954e746a946c58bac2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kk-2910000000-b13698404b1005f22ca62021-09-24View Spectrum
NMRNot Available
ChemSpider ID24843043
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID44257483
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34026
CRC / DFC (Dictionary of Food Compounds) IDHFN70-N:HFN70-N
EAFUS IDNot Available
Dr. Duke IDGLYCEOLLIDIN-I
BIGG IDNot Available
KNApSAcK IDC00009689
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Soy beanExpected but not quantifiedNot AvailableDUKE, KNAPSACK
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
— Shinbo, Y., et al. 'KNApSAcK: a comprehensive species-metabolite relationship database.' Plant Metabolomics. Springer Berlin Heidelberg, 2006. 165-181.