| Common Name |
Isoeugenitin
| Description |
Isoeugenitin is found in cloves. Isoeugenitin is a constituent of Eugenia caryophyllata (clove).Isoeugenitin belongs to the family of Chromones. These are compounds containing a benzopyran-4-one moiety.
| Structure |
MOLSDFPDBSMILESInChI
Structure for HMDB29473 (Isoeugenitin)
| Synonyms |
| Value |
Source |
3-amino-4-(4-toluidino)Benzoic acidHMDB
3-amino-4-[(4-Methylphenyl)amino]benzoic acidHMDB
5-Hydroxy-7-methoxy-2,8-dimethyl-4H-1-benzopyran-4-oneHMDB
| Chemical Formlia |
C12H12O4
| Average Molecliar Weight |
220.2213
| Monoisotopic Molecliar Weight |
220.073558872
| IUPAC Name |
5-hydroxy-7-methoxy-2,8-dimethyl-4H-chromen-4-one
| Traditional Name |
5-hydroxy-7-methoxy-2,8-dimethylchromen-4-one
| CAS Registry Number |
519-18-6
| SMILES |
COC1=C(C)C2=C(C(O)=C1)C(=O)C=C(C)O2
| InChI Identifier |
InChI=1S/C12H12O4/c1-6-4-8(13)11-9(14)5-10(15-3)7(2)12(11)16-6/h4-5,14H,1-3H3
| InChI Key |
DFAAYQHTFVTATL-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
| Kingdom |
Organic compounds
| Super Class |
Organoheterocyclic compounds
| Class |
Benzopyrans
| Sub Class |
1-benzopyrans
| Direct Parent |
Chromones
| Alternative Parents |
Methoxyphenols
Anisoles
Pyranones and derivatives
Alkyl aryl ethers
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Hydrocarbon derivatives
| Substituents |
Chromone
Methoxyphenol
Anisole
Pyranone
Alkyl aryl ether
Benzenoid
Pyran
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
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 Point147.5 – 148 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.9 mg/mLALOGPS
logP2.22ALOGPS
logP2.57ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)9.08ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.76 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity60.59 m3·mol-1ChemAxon
Polarizability22.47 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 |
FDB000595
| KNApSAcK ID |
Not Available
| Chemspider ID |
Not Available
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29473
| Metagene Link |
HMDB29473
| METLIN ID |
Not Available
| PubChem Compound |
Not Available
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: Tubacin
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: 21810934
