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Showing Compound Allixin (FDB020507)

Record Information
Version1.0
Creation date2010-04-08 22:15:04 UTC
Update date2019-11-26 03:19:02 UTC
Primary IDFDB020507
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameAllixin
DescriptionAllixin belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone. Allixin has been detected, but not quantified in, several different foods, such as garlics (Allium sativum), onion-family vegetables, garden onion (var.), red onion, and garden onions (Allium cepa). This could make allixin a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Allixin.
CAS Number125263-70-9
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-oneHMDB, MeSH
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9ciHMDB
AllixinMeSH
3-Hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one, 9CIdb_source
4H-Pyran-4-one, 3-hydroxy-5-methoxy-6-methyl-2-pentyl-biospider
Predicted Properties
PropertyValueSource
Water Solubility1.37 g/LALOGPS
logP2.22ALOGPS
logP2.47ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-3.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity64.59 m³·mol⁻¹ChemAxon
Polarizability24.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC12H18O4
IUPAC name3-hydroxy-5-methoxy-6-methyl-2-pentyl-4H-pyran-4-one
InChI IdentifierInChI=1S/C12H18O4/c1-4-5-6-7-9-10(13)11(14)12(15-3)8(2)16-9/h13H,4-7H2,1-3H3
InChI KeyOHRPDNHRQKOLGN-UHFFFAOYSA-N
Isomeric SMILESCCCCCC1=C(O)C(=O)C(OC)=C(C)O1
Average Molecular Weight226.2689
Monoisotopic Molecular Weight226.120509064
Classification
Description Belongs to the class of organic compounds known as pyranones and derivatives. Pyranones and derivatives are compounds containing a pyran ring which bears a ketone.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrans
Sub ClassPyranones and derivatives
Direct ParentPyranones and derivatives
Alternative Parents
Substituents
  • Pyranone
  • Alkyl aryl ether
  • Heteroaromatic compound
  • Cyclic ketone
  • Oxacycle
  • Ether
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 63.70%; H 8.02%; O 28.28%DFC
Melting PointMp 80-81°DFC
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV Data[neutral] lmax 279 () (no solvent reported)DFC
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAllixin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00ou-9720000000-093c9049ee1179128c0cSpectrum
Predicted GC-MSAllixin, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05c6-9080000000-fc78c321e9e21fe5b632Spectrum
Predicted GC-MSAllixin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAllixin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-cb6d70574c64c7c469aa2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0adi-9440000000-0e9f7173dde50f35d55d2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-03be665ab039ebb0c0792017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0190000000-fec9a9db5ebce3ccdee82017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0170-4930000000-d67259b2c56a9ece556f2017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0aor-9300000000-b7237de65b34f63e47f42017-09-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0090000000-ad51710abc526fd8455a2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0190000000-d8c3e6f30bf1e5463a172021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-066s-9310000000-3d25dada2e280115ae602021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0090000000-788709203e088fbfa0d02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00b9-0950000000-712f70606ce17abb77d12021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-8aa3dedfe878db1e2f342021-09-24View Spectrum
NMRNot Available
ChemSpider ID77892
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID86374
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40705
CRC / DFC (Dictionary of Food Compounds) IDMTB81-G:MTB81-G
EAFUS IDNot Available
Dr. Duke IDALLIXIN
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
Anti-cancer35610 An agent that inhibits the growth and proliferation of cancer cells, used to treat and manage various types of cancer, including chemotherapy, targeted therapy, and immunotherapy, to reduce tumor size, prevent metastasis, and improve patient survival.DUKE
Anti-mutagenicAn agent that interferes with the mutagenicity of a substance, preventing DNA damage and mutations. Its biological role is to protect cells from genetic alterations, and it has therapeutic applications in cancer prevention and treatment, as well as key medical uses in reducing the risk of genetic disorders and birth defects.DUKE
Anti-oxidant22586 An agent that neutralizes free radicals, reducing oxidative stress and cell damage. Its biological role involves protecting cells from harm, and it has therapeutic applications in managing chronic diseases, such as cancer, diabetes, and neurodegenerative disorders, with key medical uses including anti-aging, anti-inflammatory, and cardio protective effects.DUKE
Anti promoterAn agent that blocks the action of a promoter molecule in carcinogenesis, reducing cancer risk. Therapeutically, it may prevent tumor growth and progression. Key medical uses include cancer prevention and complementary therapy, with examples including dietary fiber, vitamins A, C, and E, and selenium.DUKE
Antitumor35610 An agent that inhibits tumor growth and proliferation, playing a crucial role in cancer treatment. Therapeutically, antitumors are used to manage various types of cancer, including chemotherapy, targeted therapy, and immunotherapy, helping to reduce tumor size, prevent metastasis, and improve patient outcomes.DUKE
Chemopreventive35610 An agent that prevents or delays the development of cancer, reducing the risk of tumor formation and progression. It plays a biological role in inhibiting carcinogenesis, and has therapeutic applications in cancer prevention, with key medical uses including reducing the risk of colorectal, breast, and prostate cancers.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).