| Common Name |
Hexamethylquercetagetin
| Description |
Hexamethylquercetagetin is found in citrus. Hexamethylquercetagetin is isolated from peel of Citrus speciesHexamethylquercetagetin 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 HMDB29308 (Hexamethylquercetagetin)
| Synonyms |
| Value |
Source |
35673'4'-HexamethoxyflavoneChEMBL
2-(3,4-Dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-1-benzopyran-4-oneHMDB
3,3',4',5,6,7-HexamethoxyflavoneHMDB
AurantinHMDB
Oxyayanin b trimethyl etherHMDB
Quercetagetin hexamethyl etherHMDB
| Chemical Formlia |
C21H22O8
| Average Molecliar Weight |
402.3946
| Monoisotopic Molecliar Weight |
402.13146768
| IUPAC Name |
2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one
| Traditional Name |
hexamethylquercetagetin
| CAS Registry Number |
1251-84-9
| SMILES |
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
| InChI Identifier |
InChI=1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3
| InChI Key |
CHXSDKWBSFDZEU-UHFFFAOYSA-N
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Phenylpropanoids and polyketides
| Sub Class |
Flavonoids
| Direct Parent |
7-O-methylated flavonoids
| Alternative Parents |
3-O-methylated flavonoids
3-O-methylated flavonoids
4-O-methylated flavonoids
5-O-methylated flavonoids
6-O-methylated flavonoids
Flavones
3-methoxychromones
Dimethoxybenzenes
Anisoles
Phenoxy compounds
Alkyl aryl ethers
Pyranones and derivatives
Vinylogous esters
Heteroaromatic compounds
Oxacyclic compounds
Hydrocarbon derivatives
Organic oxides
| Substituents |
3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
6-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Pyran
Benzenoid
Monocyclic benzene moiety
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound
| Molecliar Framework |
Aromatic heteropolycyclic compounds
| External Descriptors |
Flavones and Flavonols (LMPK12113018 )
| 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 Point142 – 143 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.0099 mg/mLALOGPS
logP2.51ALOGPS
logP2.05ChemAxon
logS-4.6ALOGPS
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area81.68 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.01 m3·mol-1ChemAxon
Polarizability41.76 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 , negativesplash10-052r-0139000000-f5180351533ec1611489View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , positivesplash10-0079-0009000000-7eaf9eb53dd67dcae352View in MoNA
| LC-MS/MS |
LC-MS/MS Spectrum – Linear Ion Trap , positivesplash10-0079-0009000000-dced3ea69b5ec76a817fView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Positivesplash10-0udi-0000900000-a6c74af03ee0c68c56ebView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Positivesplash10-0udi-0001900000-a449fc7e55cd5473f60cView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Positivesplash10-0459-1369000000-6b3437d1d4b5a6f1d321View in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, Negativesplash10-0udi-0000900000-b843ea9ef34455b13bbaView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, Negativesplash10-0udi-0006900000-73d46ab8f7dba97ef6edView in MoNA
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, Negativesplash10-0a4u-1897000000-c3675d0285953cd49421View in MoNA
| 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 |
393
| Phenol Explorer Metabolite ID |
Not Available
| FoodDB ID |
FDB000364
| KNApSAcK ID |
C00004713
| Chemspider ID |
342371
| KEGG Compound ID |
Not Available
| BioCyc ID |
Not Available
| BiGG ID |
Not Available
| Wikipedia Link |
Not Available
| NuGOwiki Link |
HMDB29308
| Metagene Link |
HMDB29308
| METLIN ID |
Not Available
| PubChem Compound |
386331
| PDB ID |
Not Available
| ChEBI ID |
479527
Product: WST-8
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: 25922425
