1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol (CHEM034512)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:58:33 UTC
Update Date2016-11-09 01:21:08 UTC
Accession NumberCHEM034512
Identification
Common Name1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol
ClassSmall Molecule
Description1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol is found in fruits. 1,2,3,4-Tetrahydro-1-[1-hydroxy-3-(4-hydroxyphenyl)-2-propenyl]-6,7-dimethoxy-2-naphthalenol is from Musa acuminata (dwarf banana) infected with Fusarium oxysporum.
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H24O5
Average Molecular Mass356.412 g/mol
Monoisotopic Mass356.162 g/mol
CAS Registry Number163811-76-5
IUPAC Name1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
Traditional Name1-[(2Z)-1-hydroxy-3-(4-hydroxyphenyl)prop-2-en-1-yl]-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESCOC1=C(OC)C=C2C(C(O)\C=C/C3=CC=C(O)C=C3)C(O)CCC2=C1
InChI IdentifierInChI=1S/C21H24O5/c1-25-19-11-14-6-10-18(24)21(16(14)12-20(19)26-2)17(23)9-5-13-3-7-15(22)8-4-13/h3-5,7-9,11-12,17-18,21-24H,6,10H2,1-2H3/b9-5-
InChI KeyKAYRJPGARKNUEX-UITAMQMPSA-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 Solubility0.032 g/LALOGPS
logP2.73ALOGPS
logP2.78ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area79.15 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.02 m³·mol⁻¹ChemAxon
Polarizability37.78 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, Positivesplash10-00kr-0935000000-e51c78c8f5e4403bc6fcSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positivesplash10-0a6r-5120490000-37ce53f9899934c09830Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0109000000-81c3c4249ece52e6ad63Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-0946000000-b34dc73b663783acbfe8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aor-2953000000-8588c01f211f2d1de29eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-d6ee36b4edad82919d48Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4r-0429000000-38091c13011fe8861549Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-0921000000-097cf4622689f0188306Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0009000000-eb367e5785e857fd98a0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052r-0329000000-a5cd9aaab639c2fc22d7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-0966000000-8080e32ec6a6faff6e89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4u-0409000000-bb91635b90e0912d1436Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0awl-0944000000-a6176959863d2e1be629Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0fbc-4922000000-18beb37d5d004e14b6d5Spectrum
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 IDHMDB0041401
FooDB IDFDB021340
Phenol Explorer IDNot Available
KNApSAcK IDC00057948
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID35015174
ChEBI ID175584
PubChem Compound ID131753135
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.