Showing metabocard for 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (BMDB0096265)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:03:55 UTC
Update Date2020-04-22 18:57:02 UTC
BMDB IDBMDB0096265
Secondary Accession Numbers
  • BMDB96265
Metabolite Identification
Common Name4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol
Description4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-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 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol.
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC56H42O12
Average Molecular Weight906.94
Monoisotopic Molecular Weight906.267626792
IUPAC Name4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol
Traditional Name4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol
CAS Registry NumberNot Available
SMILES
[H]\C(=C(/[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1
InChI Identifier
InChI=1S/C56H42O12/c57-35-12-9-30(10-13-35)55-51(34-20-38(60)24-39(61)21-34)53-43(25-41(63)27-48(53)68-55)52-42-16-28(7-15-46(42)66-56(52)32-11-14-44(64)45(65)22-32)6-8-31-17-40(62)26-47-49(31)50(33-18-36(58)23-37(59)19-33)54(67-47)29-4-2-1-3-5-29/h1-27,50-52,54-65H/b8-6-
InChI KeySIXFOKVXFVXGEE-VURMDHGXSA-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
  • Coumaran
  • Benzofuran
  • Catechol
  • Styrene
  • Resorcinol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • 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
logP6.93ALOGPS
logP11.08ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)8.59ChemAxon
pKa (Strongest Basic)-5.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area209.76 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity255.21 m³·mol⁻¹ChemAxon
Polarizability93.45 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, Positivesplash10-0a4i-0113131339-eec82f916a316aace543View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-0718072291-979e6fc93d2469749ef0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fms-0964012540-c082edf8d01c5a8c96a5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000019-69a7798730552a93d9cfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a6r-1100010195-c39145b7b25a49c8a802View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-4210000590-b584c43004c1dc974861View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0000000009-96e2ac3bee01a09f7155View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-1020001429-cd5c1c0226f6e6d9615aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dm-2100001491-91490b35c35f164afcd6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0000000309-35918aa0f5b7f2e77ecbView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1010010359-8385205ad73f827630f9View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0553-9300007762-1153df2776a7d409e767View in MoNA
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0134466
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB091470
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