Showing Compound Card for 2-Hydroxyanthraquinone (CDB005759)

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Record Information
Version1.0
Created at2020-04-27 16:52:53 UTC
Updated at2021-01-04 18:49:14 UTC
CannabisDB IDCDB005759
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Hydroxyanthraquinone
Description2-hydroxyanthraquinone or 2-hydroxyanthracene-9,10-dione is a hydroxylated derivative of anthraquinone. It belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. There are two isomers of hydroxyanthraquinone including 1-hydroxyanthraquinoneonly and 2-hydroxyanthraquinone. 2-hydroxyanthraquinone is also classified as a group of compounds known as hydroxyanthraquinones. hydroxyanthraquinone are compounds containing an anthraquinone that has been replaced one of its hydrogen atom (H) by a hydroxyl group (-OH). 2-hydroxyanthraquinone is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2-Hydroxy-9,10-anthracenedioneChEBI
2-Hydroxy-9,10-anthraquinoneChEBI
2-Hydroxyanthra-9,10-quinoneChEBI
beta-HydroxyanthraquinoneChEBI
b-HydroxyanthraquinoneGenerator
Β-hydroxyanthraquinoneGenerator
Chemical FormulaC14H8O3
Average Molecular Weight224.22
Monoisotopic Molecular Weight224.0473
IUPAC Name2-hydroxy-9,10-dihydroanthracene-9,10-dione
Traditional Name2-hydroxyanthraquinone
CAS Registry Number605-32-3
SMILES
OC1=CC=C2C(=O)C3=CC=CC=C3C(=O)C2=C1
InChI Identifier
InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
InChI KeyGCDBEYOJCZLKMC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassAnthraquinones
Direct ParentHydroxyanthraquinones
Alternative Parents
Substituents
  • Hydroxyanthraquinone
  • Aryl ketone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Ketone
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not 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
logP3.29ALOGPS
logP2.62ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)7.3ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity63.13 m³·mol⁻¹ChemAxon
Polarizability22.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Hydroxyanthraquinone, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - ESI-ITFT 15V, positivesplash10-0002-0900000000-94622a374c7fdfb76ca92020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - APCI-ITFT 15V, positivesplash10-0002-0900000000-42b8d8b76e11337964452020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QFT 15V, negativesplash10-00di-0090000000-e9f4aab08e68cbe755972020-07-21View Spectrum
MS/MSLC-MS/MS Spectrum - ESI-ITFT 15V, negativesplash10-006t-0980000000-7018b5b1bac4bcefabe02020-07-21View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-d284154f53de1cf02bf22016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-0890000000-a93f428484ef60f545ab2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pk9-6920000000-67dd88ecd45107a68d622016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-4efd0ce29e563e46bbfa2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-24cc2e5f292275abd15f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-1980000000-16b1166b6c703033a2272016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHydroxyanthraquinone
METLIN IDNot Available
PubChem Compound11796
PDB IDNot Available
ChEBI ID37482
References
General ReferencesNot Available