2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol (CHEM034510)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:58:28 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034510
Identification
Common Name2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol
ClassSmall Molecule
Description2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol is found in fruits. 2,3-Dihydro-4-(4-methoxyphenyl)-1H-phenalene-1,2,3-triol is isolated from the rhizomes of Musa acuminata (dwarf banana) infected with Fusarium oxysporum.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H18O4
Average Molecular Mass322.355 g/mol
Monoisotopic Mass322.121 g/mol
CAS Registry Number163811-78-7
IUPAC Name4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol
Traditional Name4-(4-methoxyphenyl)-2,3-dihydro-1H-phenalene-1,2,3-triol
SMILESCOC1=CC=C(C=C1)C1=C2C(O)C(O)C(O)C3=CC=CC(C=C1)=C23
InChI IdentifierInChI=1S/C20H18O4/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/h2-10,18-23H,1H3
InChI KeyUBACNSNNFBHJLG-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
  • Methoxybenzene
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ether
  • Polyol
  • Organic oxygen compound
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • 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 Solubility0.076 g/LALOGPS
logP2.17ALOGPS
logP2.24ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)12.76ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity91.07 m³·mol⁻¹ChemAxon
Polarizability34.09 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-0091000000-18ddda6932d636865e93Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-00dj-4001930000-3d19cabead49ed698f51Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-5095b81fb12467dbca6fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05fu-0197000000-d6575de0c219278adf1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-071c-0291000000-a66011ae295b39fbe40dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0009000000-b8e166881f8ae207ec25Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0019000000-3540cf586652768e5fc5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06wa-0091000000-3e91635a7276d989289cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0019000000-96bc9943bc677dccaadcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0089000000-a5d38600760c776e0d0eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00gs-0090000000-04115c1616723c7fae7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0009000000-a5b268704a35f35afca1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0059000000-4276c0b4cb6db4724b16Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0019-0090000000-6f14b3edf9b67f64b8f6Spectrum
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 IDHMDB0041399
FooDB IDFDB021338
Phenol Explorer IDNot Available
KNApSAcK IDC00054887
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015172
ChEBI ID175115
PubChem Compound ID74027046
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.