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Showing Compound 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl (FDB000341)

Record Information
Version1.0
Creation date2010-04-08 22:04:32 UTC
Update date2018-05-28 22:06:14 UTC
Primary IDFDB000341
Secondary Accession Numbers
  • FDB017736
Chemical Information
FooDB Name5,5',6,6'-Tetrahydroxy-3,3'-biindolyl
Description5,5',6,6'-Tetrahydroxy-3,3'-biindolyl, also known as 3,3'-bi-1H-indole-5,5',6,6'-tetrol, belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group. Based on a literature review a significant number of articles have been published on 5,5',6,6'-Tetrahydroxy-3,3'-biindolyl.
CAS NumberNot Available
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.33 g/LALOGPS
logP2.51ALOGPS
logP2.6ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)8.39ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area112.5 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity81.29 m³·mol⁻¹ChemAxon
Polarizability29.78 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC16H12N2O4
IUPAC name3-(5,6-dihydroxy-1H-indol-3-yl)-1H-indole-5,6-diol
InChI IdentifierInChI=1S/C16H12N2O4/c19-13-1-7-9(5-17-11(7)3-15(13)21)10-6-18-12-4-16(22)14(20)2-8(10)12/h1-6,17-22H
InChI KeyUHYVKNUCMCSKMR-UHFFFAOYSA-N
Isomeric SMILESOC1=CC2=C(C=C1O)C(=CN2)C1=CNC2=C1C=C(O)C(O)=C2
Average Molecular Weight296.2775
Monoisotopic Molecular Weight296.079706882
Classification
Description Belongs to the class of organic compounds known as hydroxyindoles. These are organic compounds containing an indole moiety that carries a hydroxyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassIndoles and derivatives
Sub ClassHydroxyindoles
Direct ParentHydroxyindoles
Alternative Parents
Substituents
  • Hydroxyindole
  • Indole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Benzenoid
  • Substituted pyrrole
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen 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',6,6'-Tetrahydroxy-3,3'-biindolyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-014i-0190000000-28dd077b531e6d293541Spectrum
Predicted GC-MS5,5',6,6'-Tetrahydroxy-3,3'-biindolyl, 4 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-02mi-3100390000-7b54b5ddc80f5ff0f930Spectrum
Predicted GC-MS5,5',6,6'-Tetrahydroxy-3,3'-biindolyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-3803debbd6f6b8c0e5002016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-ae6aa89d90d731ce8ee12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002s-0090000000-ca457a4e6ffb110ef0ab2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-bafc82a3ace69ec748ae2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-0a122daaea20e4bde35e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f7a-0290000000-e9f2bd055a7609d1c6ba2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-8c0a37cb17704175d4252021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0090000000-e384699298c7669730b42021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0090000000-944ef0358b0965086ae92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0090000000-5c316f709f7b203447642021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0090000000-c95ed4e87807d04c71c62021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06tr-0190000000-5bf460ac69ed258699022021-09-25View 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 ID662
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDNot Available
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
Processing...
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 Reference
  1. Kujala T, Klika K, Ovcharenko V, Loponen J, Vienola M, Pihlaja K: 5,5’,6,6’-Tetrahydroxy-3,3’-biindolyl from beetroot (Beta vulgaris) peel extract. Z Naturforsch C. 2001 Sep-Oct;56(9-10):714-8. Pubmed [Isolation]
Content Reference