1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran (CHEM028726)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 00:39:11 UTC
Update Date2016-11-09 01:18:45 UTC
Accession NumberCHEM028726
Identification
Common Name1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran
ClassSmall Molecule
Description1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran is found in mushrooms. 1,2,4,7-Tetraacetoxy-8-hydroxy-3-(4-hydroxyphenyl)dibenzofuran is a constituent of the kurukawa mushroom (Boletopsis leucomelas) (edibility not reported)
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
10,12,13-Tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetic acidHMDB
Chemical FormulaC26H20O11
Average Molecular Mass508.430 g/mol
Monoisotopic Mass508.101 g/mol
CAS Registry Number112209-52-6
IUPAC Name10,12,13-tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetate
Traditional Name10,12,13-tris(acetyloxy)-4-hydroxy-11-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl acetate
SMILESCC(=O)OC1=C(O)C=C2C(OC3=C(OC(C)=O)C(C4=CC=C(O)C=C4)=C(OC(C)=O)C(OC(C)=O)=C23)=C1
InChI IdentifierInChI=1S/C26H20O11/c1-11(27)33-20-10-19-17(9-18(20)32)22-25(36-14(4)30)23(34-12(2)28)21(15-5-7-16(31)8-6-15)24(26(22)37-19)35-13(3)29/h5-10,31-32H,1-4H3
InChI KeyAXELIAYKPOXUSU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassPhenylbenzofurans
Direct ParentPhenylbenzofurans
Alternative Parents
Substituents
  • Phenylbenzofuran
  • Dibenzofuran
  • Tetracarboxylic acid or derivatives
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Monocyclic benzene moiety
  • Benzenoid
  • Furan
  • Heteroaromatic compound
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Oxacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.043 g/LALOGPS
logP4.11ALOGPS
logP3.27ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.26ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area158.8 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity124.85 m³·mol⁻¹ChemAxon
Polarizability50.77 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-1000900000-af3bddf65483ea8e5043Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00kb-2000093000-ce75c54452c2d7e36c91Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-066r-0000930000-8612ace1fafbec95d221Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-016r-0000900000-2d23381ffb59b71853f7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-0000900000-33b3f395da228d81cce9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000930000-b598c5aa61b4b5771d37Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-0000900000-8d49f465d17365f96f1dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-2000900000-34ba2f731784d306e6d0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-0000920000-84f425fa0104e45ed459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0000900000-7dfdf77363091e3f69e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1000900000-2b11dcf2464d885aa887Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-01di-0000910000-0fb8135d3f94b95a7bb3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00fr-0000900000-311dee524abc1929d041Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fr-0000900000-e429c533571042322488Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0034701
FooDB IDFDB013234
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777062
ChEBI IDNot Available
PubChem Compound ID131751612
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.