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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:17 UTC
Update Date2022-03-07 02:52:43 UTC
HMDB IDHMDB0030828
Secondary Accession Numbers
  • HMDB30828
Metabolite Identification
Common Name2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol
Description2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Based on a literature review very few articles have been published on 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol.
Structure
Data?1563862044
SynonymsNot Available
Chemical FormulaC23H30O7
Average Molecular Weight418.4801
Monoisotopic Molecular Weight418.199153314
IUPAC Name2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
Traditional Name2-[2,6-dimethoxy-4-(prop-2-en-1-yl)phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-ol
CAS Registry Number41551-58-0
SMILES
COC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C1
InChI Identifier
InChI=1S/C23H30O7/c1-8-9-15-10-17(25-3)23(18(11-15)26-4)30-14(2)21(24)16-12-19(27-5)22(29-7)20(13-16)28-6/h8,10-14,21,24H,1,9H2,2-7H3
InChI KeyKKEKLEUWEJUCRA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.
KingdomOrganic compounds
Super ClassLignans, neolignans and related compounds
ClassNot Available
Sub ClassNot Available
Direct ParentLignans, neolignans and related compounds
Alternative Parents
Substituents
  • Neolignan skeleton
  • Dimethoxybenzene
  • M-dimethoxybenzene
  • Phenylpropane
  • Phenol ether
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Ether
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic alcohol
  • Alcohol
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point70 - 72 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0054 g/LALOGPS
logP3.96ALOGPS
logP3.64ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area75.61 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity114.12 m³·mol⁻¹ChemAxon
Polarizability44.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+198.88131661259
DarkChem[M-H]-194.08931661259
DeepCCS[M+H]+197.56130932474
DeepCCS[M-H]-195.20430932474
DeepCCS[M-2H]-229.05230932474
DeepCCS[M+Na]+204.28130932474
AllCCS[M+H]+204.232859911
AllCCS[M+H-H2O]+201.832859911
AllCCS[M+NH4]+206.532859911
AllCCS[M+Na]+207.132859911
AllCCS[M-H]-207.032859911
AllCCS[M+Na-2H]-207.632859911
AllCCS[M+HCOO]-208.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanolCOC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C14131.2Standard polar33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanolCOC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C12969.1Standard non polar33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanolCOC1=CC(CC=C)=CC(OC)=C1OC(C)C(O)C1=CC(OC)=C(OC)C(OC)=C13032.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol,1TMS,isomer #1C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C12816.2Semi standard non polar33892256
2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol,1TBDMS,isomer #1C=CCC1=CC(OC)=C(OC(C)C(O[Si](C)(C)C(C)(C)C)C2=CC(OC)=C(OC)C(OC)=C2)C(OC)=C13072.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-00kb-0910100000-21110e153717c92128a82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (1 TMS) - 70eV, Positivesplash10-00vr-7590400000-6f61ed13e742ff4694862017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol , positive-QTOFsplash10-0006-0900000000-386fdfcd22edd268657c2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol , positive-QTOFsplash10-014l-0900000000-eaed8ec330711105ac712017-09-14HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Positive-QTOFsplash10-014i-0221900000-02ee1eecd73761fdae652015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Positive-QTOFsplash10-01dj-1971200000-6e764638af7d6db55bd82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Positive-QTOFsplash10-004i-1920000000-c6d315d8440427efbd932015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Negative-QTOFsplash10-014i-0310900000-367fd85aee13fe64afc72015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Negative-QTOFsplash10-00mo-0910100000-6823dbe5a06b45665eeb2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Negative-QTOFsplash10-004i-0910000000-47c94e841ec4dfcc5fe12015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Positive-QTOFsplash10-0uxr-0121900000-adb55035efb95a12a3f72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Positive-QTOFsplash10-004i-0192100000-2d4e1341edff24532a6d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Positive-QTOFsplash10-014i-3922000000-ce98dc1843745a894d832021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 10V, Negative-QTOFsplash10-014i-0001900000-d54c5f4683fb6a62d8832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 20V, Negative-QTOFsplash10-004i-0912100000-0dd261cd835f4e81fe7a2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-(4-Allyl-2,6-dimethoxyphenoxy)-1-(3,4,5-trimethoxyphenyl)-1-propanol 40V, Negative-QTOFsplash10-004i-2902100000-15487ce04a0bf8df71cd2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB002784
KNApSAcK IDC00054634
Chemspider ID8652529
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10477119
PDB IDNot Available
ChEBI ID175340
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .