Showing metabocard for 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol (BMDB0096263)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:53 UTC
Update Date2020-04-22 18:57:01 UTC
BMDB IDBMDB0096263
Secondary Accession Numbers
  • BMDB96263
Metabolite Identification
Common Name3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol
Description3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. Based on a literature review very few articles have been published on 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H42O10
Average Molecular Weight874.942
Monoisotopic Molecular Weight874.277797552
IUPAC Name3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol
Traditional Name3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol
CAS Registry NumberNot Available
SMILES
[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1
InChI Identifier
InChI=1S/C56H42O10/c57-36-18-16-33(17-19-36)55-49(35-24-38(59)26-39(60)25-35)51-41(53(63)44(62)29-47(51)66-55)20-14-30-15-21-45-42(22-30)50(56(64-45)32-10-5-2-6-11-32)43-27-40(61)28-46-52(43)48(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,48-50,54-63H/b20-14-
InChI KeyAQVZAGJIDKQXLL-ZHZULCJRSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
Class2-arylbenzofuran flavonoids
Sub ClassNot Available
Direct Parent2-arylbenzofuran flavonoids
Alternative Parents
Substituents
  • 2-arylbenzofuran flavonoid
  • Neolignan skeleton
  • 1-phenylcoumaran
  • Stilbene
  • Benzofuran
  • Coumaran
  • Resorcinol
  • Styrene
  • Alkyl aryl ether
  • Phenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP7.62ALOGPS
logP11.68ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)8.74ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area169.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity251.25 m³·mol⁻¹ChemAxon
Polarizability91.27 ųChemAxon
Number of Rings11ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0003130390-a0e78ea3bc7cf70e5dceView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bta-0719162360-75ad24bf1361d3c14a14View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0adi-1950222510-758c95525d8cc8696cf8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000090-8ba7b364ed09ffaadf2dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1001010190-527bf0ed371742be4a18View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00ov-7010000790-f69da66d5405a2743adfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000000090-4ecf91868c71cb55a2ddView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000001190-5126052a2f2f181f4889View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01dm-4310104590-0a2eb0070348a8d55e97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0000000190-eeff5db8a24c995d1f61View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-1000100290-8beae8c54a551d72b3deView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00ou-9600006770-d8cac2db7c45297a1b45View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0134304
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB091315
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available