1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-7-methoxy-2,6-naphthalenediol (CHEM034511)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:58:30 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034511
Identification
Common Name1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-7-methoxy-2,6-naphthalenediol
ClassSmall Molecule
Description1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-7-methoxy-2,6-naphthalenediol is found in fruits. 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-7-methoxy-2,6-naphthalenediol 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 FormulaC20H22O5
Average Molecular Mass342.386 g/mol
Monoisotopic Mass342.147 g/mol
CAS Registry Number163811-77-6
IUPAC Name1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol
Traditional Name1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-7-methoxy-1,2,3,4-tetrahydronaphthalene-2,6-diol
SMILESCOC1=C(O)C=C2CCC(O)C(C(O)\C=C/C3=CC=C(O)C=C3)C2=C1
InChI IdentifierInChI=1S/C20H22O5/c1-25-19-11-15-13(10-18(19)24)5-9-17(23)20(15)16(22)8-4-12-2-6-14(21)7-3-12/h2-4,6-8,10-11,16-17,20-24H,5,9H2,1H3/b8-4-
InChI KeyWCBFHZJDMQCSLQ-YWEYNIOJSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.
KingdomOrganic compounds
Super ClassBenzenoids
ClassTetralins
Sub ClassNot Available
Direct ParentTetralins
Alternative Parents
Substituents
  • Tetralin
  • Cinnamyl alcohol
  • Styrene
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility0.06 g/LALOGPS
logP2.26ALOGPS
logP2.64ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)9.4ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area90.15 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity96.54 m³·mol⁻¹ChemAxon
Polarizability35.66 ųChemAxon
Number of Rings3ChemAxon
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, Positivesplash10-0101-0923000000-20becf05a052d47900e3Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (4 TMS) - 70eV, Positivesplash10-014i-5002059000-699123cd6df7276bf437Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-056u-0109000000-7b2973bb4729ff89d3abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0955000000-86c951896e0cd94bc1ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-2961000000-ca204bff1ee920b87e5bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0109000000-376264d76c8cd28d2856Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0809000000-808d4ce9b00b150c5704Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-0910000000-f090f20e8961f37492a3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0209000000-0ede107a4c5e99f5b41aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00dl-0529000000-008d2985a3aa36ab4d48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014r-0934000000-5d0f473d3daf9aa9b85eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002f-0309000000-1d184581d2b38860e117Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-003u-0914000000-0471351462d0144e2403Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a59-0951000000-b73dc00d30937ecfa58eSpectrum
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 IDHMDB0041400
FooDB IDFDB021339
Phenol Explorer IDNot Available
KNApSAcK IDC00057949
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015173
ChEBI ID175352
PubChem Compound ID131753134
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.