| Common Name |
Isoeugenitol
| Description |
Isoeugenitol is found in herbs and spices. Isoeugenitol is present in Eugenia caryophyllata (clove) Isoeugenitol belongs to the family of Chromones. These are compounds containing a benzopyran-4-one moiety.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29472 (Isoeugenitol)
| Synonyms |
| Value |
Source |
5,7-Dihydroxy-2,8-dimethylchromoneHMDB
5-Benzyl-5-(3-pyridinyl)-2,4-imidazolidinedioneHMDB
5-BENZYL-5-(3-pyridyl)hydantoinHMDB
| Chemical Formlia |
C11H10O4
| Average Molecliar Weight |
206.1947
| Monoisotopic Molecliar Weight |
206.057908808
| IUPAC Name |
5,7-dihydroxy-2,8-dimethyl-4H-chromen-4-one
| Traditional Name |
5,7-dihydroxy-2,8-dimethylchromen-4-one
| CAS Registry Number |
479-06-1
| SMILES |
CC1=CC(=O)C2=C(O)C=C(O)C(C)=C2O1
| InChI Identifier |
InChI=1S/C11H10O4/c1-5-3-8(13)10-9(14)4-7(12)6(2)11(10)15-5/h3-4,12,14H,1-2H3
| InChI Key |
XSSGQRFNGHRFBC-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as chromones. These are compounds containing a benzopyran-4-one moiety.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Organoheterocyclic compounds
| Sub Class |
Benzopyrans
| Direct Parent |
Chromones
| Alternative Parents |
Pyranones and derivatives
1-hydroxy-2-unsubstituted benzenoids
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Organooxygen compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
Chromone
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Cytoplasm
Extracellliar
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point229 – 230 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility1.83 mg/mLALOGPS
logP1.9ALOGPS
logP2.43ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)7.04ChemAxon
pKa (Strongest Basic)-5.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.11 m3·mol-1ChemAxon
Polarizability20.46 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Cytoplasm
Extracellliar
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000594
| KNApSAcK ID |
Not Available
| Chemspider ID |
4477104
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29472
| Metagene Link |
HMDB29472
| METLIN ID |
Not Available
| PubChem Compound |
5318562
| PDB ID |
Not Available
| ChEBI ID |
895319
Product: Tramiprosate
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 10819905
