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Showing Compound 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan (FDB020041)

Record Information
Version1.0
Creation date2010-04-08 22:14:45 UTC
Update date2019-11-26 03:18:22 UTC
Primary IDFDB020041
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan
Description5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan has been detected, but not quantified in, fruits. This could make 5',5''',8,8''-tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan.
CAS NumberNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.0063 g/LALOGPS
logP4.53ALOGPS
logP5.68ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)8.92ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area154.76 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity175.21 m³·mol⁻¹ChemAxon
Polarizability71.25 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC36H38O12
IUPAC name5-[8-hydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-5-yl]-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-1-benzopyran-8-ol
InChI IdentifierInChI=1S/C36H38O12/c1-41-27-15-21(19-7-9-25(47-33(19)31(27)39)17-11-23(37)35(45-5)29(13-17)43-3)22-16-28(42-2)32(40)34-20(22)8-10-26(48-34)18-12-24(38)36(46-6)30(14-18)44-4/h11-16,25-26,37-40H,7-10H2,1-6H3
InChI KeyGBQSWSKEZIAPTN-UHFFFAOYSA-N
Isomeric SMILESCOC1=CC(=CC(O)=C1OC)C1CCC2=C(O1)C(O)=C(OC)C=C2C1=CC(OC)=C(O)C2=C1CCC(O2)C1=CC(O)=C(OC)C(OC)=C1
Average Molecular Weight662.6797
Monoisotopic Molecular Weight662.23632668
Classification
Description Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassO-methylated flavonoids
Direct Parent7-O-methylated flavonoids
Alternative Parents
Substituents
  • 3p-methoxyflavonoid-skeleton
  • 4p-methoxyflavonoid-skeleton
  • 7-methoxyflavonoid-skeleton
  • 3'-hydroxyflavonoid
  • 8-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavan
  • Biphenol
  • Chromane
  • Benzopyran
  • O-dimethoxybenzene
  • Methoxyphenol
  • 1-benzopyran
  • Dimethoxybenzene
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Phenoxy compound
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Oxacycle
  • Ether
  • Organoheterocyclic compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001j-0200009000-54ede8988e7b16cffd56Spectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_3_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TMS_3_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TBDMS_1_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TBDMS_2_1, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TBDMS_2_2, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TBDMS_2_3, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS5',5''',8,8''-Tetrahydroxy-3',3''',4',4''',7',7''-hexamethoxy-5,5''-biflavan, TBDMS_2_4, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0100309000-e5bd1c3f80c6499c4b4a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f89-0317904000-312319ce0ff067c1122a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0926113000-41a2da30d6f2035e24402017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-aec8874b159a257cac0f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01qa-0000219000-2e3ca76b4665a8fdb39a2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f72-0100694000-0658c440897357f0e6e32017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0000019000-8a9aa78f0b700efd1aa92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0000029000-3a2a178a7189779c01102021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0100094000-af7c322c90d9e5c1129b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0000009000-52f79b72003c551fa30a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-0000049000-4afb6071462249119c622021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n1-2000079000-46fdfe21cb589d0c138f2021-09-24View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound IDNot Available
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40318
CRC / DFC (Dictionary of Food Compounds) IDMJT85-E:MJT87-G
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
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
No data available in table
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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