| Common Name |
Zapotinin
| Description |
Zapotinin is found in pomes. Zapotinin is a constituent of Casimiroa edliis (Mexican apple).Zapotinin belongs to the family of Flavonols. These are compounds that has the 3-hydroxyflavone backbone.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29677 (Zapotinin)
| Synonyms |
| Value |
Source |
5-Hydroxy-2',6,6'-trimethoxyflavoneHMDB
| Chemical Formlia |
C18H16O6
| Average Molecliar Weight |
328.316
| Monoisotopic Molecliar Weight |
328.094688244
| IUPAC Name |
2-(2,6-dimethoxyphenyl)-5-hydroxy-6-methoxy-4H-chromen-4-one
| Traditional Name |
zapotinin
| CAS Registry Number |
14813-20-8
| SMILES |
COC1=CC=CC(OC)=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2O
| InChI Identifier |
InChI=1S/C18H16O6/c1-21-11-5-4-6-12(22-2)17(11)15-9-10(19)16-13(24-15)7-8-14(23-3)18(16)20/h4-9,20H,1-3H3
| InChI Key |
BFXYIQRRGIMMSR-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 6-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C6 atom of the flavonoid backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
6-O-methylated flavonoids
| Alternative Parents |
2-O-methylated flavonoids
Flavones
5-hydroxyflavonoids
Chromones
Dimethoxybenzenes
Phenoxy compounds
Anisoles
Pyranones and derivatives
Alkyl aryl ethers
1-hydroxy-4-unsubstituted benzenoids
Vinylogous acids
Heteroaromatic compounds
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
2p-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Flavones and Flavonols (LMPK12110090 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point224 – 225 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.024 mg/mLALOGPS
logP3.34ALOGPS
logP2.84ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)9.14ChemAxon
pKa (Strongest Basic)-4.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area74.22 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity88.34 m3·mol-1ChemAxon
Polarizability33.27 Å3ChemAxon
Number of Rings3ChemAxon
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 |
Membrane
| 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 |
FDB000862
| KNApSAcK ID |
C00003856
| Chemspider ID |
24843189
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29677
| Metagene Link |
HMDB29677
| METLIN ID |
Not Available
| PubChem Compound |
44257595
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: C-DIM12
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: 23640883