Showing Compound Card for Pungenol (CDB006403)

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Record Information
Version1.0
Created at2023-07-28 19:00:25 UTC
Updated at2023-07-28 19:01:30 UTC
CannabisDB IDCDB006403
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NamePungenol
Description3',4'-Dihydroxyacetophenone, also known as 4-acetylpyrocatechol or 1-(3,4-dihydroxyphenyl)-ethanone, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 3',4'-Dihydroxyacetophenone.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
3,4-DihydroxyacetophenoneChEBI
4-AcetylpyrocatecholChEBI
1-(3,4-Dihydroxyphenyl)-ethanoneHMDB
1-(3,4-Dihydroxyphenyl)ethanoneHMDB
1-(3,4-Dihydroxyphenyl)ethanone, 9ciHMDB
4-AcetocatecholHMDB
4-AcetopyrocatecholHMDB
Acetophenone-3',4'-dihydroxyHMDB
AcetopyrocatecholHMDB
AcetylpyrocatecholHMDB
QingxintongHMDB
1-(3,4-Dihydroxyphenyl)ethan-1-onePhytoBank
3',4'-DihydroxyacetophenonePhytoBank
3’,4’-DihydroxyacetophenonePhytoBank
4-Acetyl-1,2-benzenediolPhytoBank
4-AcetylcatecholPhytoBank
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name1-(3,4-dihydroxyphenyl)ethan-1-one
Traditional Name3',4'-dihydroxyacetophenone
CAS Registry NumberNot Available
SMILES
CC(=O)C1=CC=C(O)C(O)=C1
InChI Identifier
InChI=1S/C8H8O3/c1-5(9)6-2-3-7(10)8(11)4-6/h2-4,10-11H,1H3
InChI KeyUCQUAMAQHHEXGD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Aryl alkyl ketone
  • Catechol
  • Benzoyl
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxide
  • Hydrocarbon derivative
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP1.22ALOGPS
logP0.92ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)7.9ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.42 m³·mol⁻¹ChemAxon
Polarizability14.91 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSPungenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0k9i-2900000000-69baaddbb3d690d8f6d4Spectrum
Predicted GC-MSPungenol, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00e9-4390000000-9341301a39bcb820f912Spectrum
Predicted GC-MSPungenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPungenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-39a8d86185e9fa2fa7f02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0900000000-713d405158a1e7db939b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbi-9500000000-f7364a806add71c7f0492016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-d3834609c64722d236082016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0900000000-d0b9b325202c12a29b632016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4u-8900000000-c4b864eedaadb3d3e8912016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0900000000-1750905022a298264c012021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0zmj-3900000000-855cde19e6da37b582972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-771f8558a3b6a27b2bcb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9500000000-1a8f882c4cfc3504cf1f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-2734e7ddf9afda9c8b992021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-9fe84d535c3fe40e4b942021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0029661
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000835
KNApSAcK IDC00002693
Chemspider ID13873
KEGG Compound IDC10675
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14530
PDB IDNot Available
ChEBI ID19868
References
General ReferencesNot Available