2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one (CHEM034573)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 05:01:13 UTC
Update Date2016-11-09 01:21:09 UTC
Accession NumberCHEM034573
Identification
Common Name2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one
ClassSmall Molecule
Description2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one is found in fruits. 2,3-Dihydro-2,3-dihydroxy-4-(4-methoxyphenyl)-1H-phenalen-1-one is a constituent of Musa acuminata (dwarf banana) infected with Colletotrichum musae.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H16O4
Average Molecular Mass320.339 g/mol
Monoisotopic Mass320.105 g/mol
CAS Registry Number159853-37-9
IUPAC Name2,3-dihydroxy-4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalen-1-one
Traditional Name2,3-dihydroxy-4-(4-methoxyphenyl)-2,3-dihydrophenalen-1-one
SMILESCOC1=CC=C(C=C1)C1=C2C(O)C(O)C(=O)C3=CC=CC(C=C1)=C23
InChI IdentifierInChI=1S/C20H16O4/c1-24-13-8-5-11(6-9-13)14-10-7-12-3-2-4-15-16(12)17(14)19(22)20(23)18(15)21/h2-10,19-20,22-23H,1H3
InChI KeyGMMBTTCHJJMJKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylnaphthalenes. Phenylnaphthalenes are compounds containing a phenylnaphthalene skeleton, which consists of a naphthalene bound to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassPhenylnaphthalenes
Direct ParentPhenylnaphthalenes
Alternative Parents
Substituents
  • Phenylnaphthalene
  • Phenalane
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Aryl ketone
  • Aryl alkyl ketone
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ketone
  • Secondary alcohol
  • 1,2-diol
  • Ether
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic 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 Solubility0.028 g/LALOGPS
logP2.81ALOGPS
logP2.53ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)12.16ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity90.48 m³·mol⁻¹ChemAxon
Polarizability33.53 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0091000000-02f61bb1f090cdeabea8Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-00ba-9007600000-a1de6ec19cc942808b3eSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-b1f7643f376102856552Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fkc-0196000000-ea799ecb53c6731ba58dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-053r-0290000000-ffa7b5228edf6df82df7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-a667c9f5ac25df2c8720Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0019000000-090ee94726aa4517f4cdSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0h0r-0091000000-f170c5ceb5d177738f71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0019000000-a1aea4ed35ba102950b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0098000000-45004691d7b710f36f71Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-007t-0090000000-48b15c318604fca9bcd4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-8e34f689cbc3cfca8822Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0069000000-efa19ef50b09b314fa8aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001r-0090000000-9a5f6eabe88107016e42Spectrum
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 IDHMDB0041463
FooDB IDFDB021420
Phenol Explorer IDNot Available
KNApSAcK IDC00054884
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID8556766
ChEBI ID142247
PubChem Compound ID10381323
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.