| Common Name |
Zapotin
| Description |
Zapotin is found in pomes. Zapotin is a constituent of the bark of Casimiroa edliis (Mexican apple).Zapotin has been shown to exhibit anti-cancer function (PMID 17516860 ).Zapotin belongs to the family of Flavones. These are flavonoids whose structure is based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29461 (Zapotin)
| Synonyms |
| Value |
Source |
562'6'-TetramethoxyflavoneChEMBL
2',5,6,6'-TetramethoxyflavoneHMDB
5,6,2',6'-TetramethoxyflavoneHMDB
| Chemical Formlia |
C19H18O6
| Average Molecliar Weight |
342.3426
| Monoisotopic Molecliar Weight |
342.110338308
| IUPAC Name |
2-(2,6-dimethoxyphenyl)-5,6-dimethoxy-4H-chromen-4-one
| Traditional Name |
zapotin
| CAS Registry Number |
14813-19-5
| SMILES |
COC1=CC=CC(OC)=C1C1=CC(=O)C2=C(O1)C=CC(OC)=C2OC
| InChI Identifier |
InChI=1S/C19H18O6/c1-21-12-6-5-7-13(22-2)18(12)16-10-11(20)17-14(25-16)8-9-15(23-3)19(17)24-4/h5-10H,1-4H3
| InChI Key |
PBQMALAAFQMDSP-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 |
5-O-methylated flavonoids
2-O-methylated flavonoids
Flavones
Chromones
Dimethoxybenzenes
Phenoxy compounds
Anisoles
Pyranones and derivatives
Alkyl aryl ethers
Vinylogous esters
Heteroaromatic compounds
Oxacyclic compounds
Organic oxides
Hydrocarbon derivatives
| Substituents |
2p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Pyran
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Flavones and Flavonols (LMPK12110091 )
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
anti-cancer
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point150 – 151 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.011 mg/mLALOGPS
logP3.13ALOGPS
logP2.34ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)14.06ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area63.22 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity92.82 m3·mol-1ChemAxon
Polarizability35.16 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , negativesplash10-0002-0290000000-fe5a8ef0e8b7f4d5562aView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , positivesplash10-004i-0019000000-75478a4d1feed28aae68View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , positivesplash10-0udi-0009000000-ff7bc5b0aba1bfcbfafcView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , positivesplash10-014i-0009000000-4b260820cf92e8e29e1aView in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , positivesplash10-014i-0009000000-546b219408edb4384050View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , positivesplash10-002o-0869000000-031c613fc03945211e16View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – , positivesplash10-0gbi-0009000000-085f019680690afeebedView in MoNA
| 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 |
FDB000582
| KNApSAcK ID |
C00003857
| Chemspider ID |
547068
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29461
| Metagene Link |
HMDB29461
| METLIN ID |
Not Available
| PubChem Compound |
629965
| PDB ID |
Not Available
| ChEBI ID |
465962
Product: Nafarelin
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- Murillo G, Hirschelman WH, Ito A, Moriarty RM, Kinghorn AD, Pezzuto JM, Mehta RG: Zapotin, a phytochemical present in a Mexican fruit, prevents colon carcinogenesis. Nutr Cancer. 2007;57(1):28-37. [PubMed:17516860 ]
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 11123996
