precursor

Showing entry for 3-Methoxysinensetin

Identification

PhytoHub ID
PHUB000649
Name
3-Methoxysinensetin
Systematic Name
Not Available
Synonyms
  • 3,5,6,7,3',4'-Hexamethoxyflavone
CAS Number
Not Available
Average Mass
402.399
Monoisotopic Mass
402.131467668
Chemical Formula
C21H22O8
IUPAC Name
2-(3,4-dimethoxyphenyl)-3,5,6,7-tetramethoxy-4H-chromen-4-one
InChI Key
CHXSDKWBSFDZEU-UHFFFAOYSA-N
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
SMILES
COC1=C(OC)C=C(C=C1)C1=C(OC)C(=O)C2=C(OC)C(OC)=C(OC)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.91e-03 g/l
LogS (ALOGPS)
-4.61
LogP (ALOGPS)
2.51
Hydrogen Acceptors
8
Hydrogen Donors
0
Rotatable Bond Count
7
Polar Surface Area
81.68000000000002
Refractivity
106.0058
Polarizability
41.759188390046006
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.142935612696577
pKa (strongest acidic)
Not Available
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
7-O-methylated flavonoids
Alternative Parent Names
["3'-O-methylated flavonoids", "3-O-methylated flavonoids", "3-methoxychromones", "4'-O-methylated flavonoids", "5-O-methylated flavonoids", "6-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous esters"]
External Descriptor Annotations
["Flavones and Flavonols"]
Substituent Names
["1-benzopyran", "3-methoxychromone", "3-methoxyflavonoid-skeleton", "3p-methoxyflavonoid-skeleton", "4p-methoxyflavonoid-skeleton", "5-methoxyflavonoid-skeleton", "6-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Dimethoxybenzene", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Methoxybenzene", "Monocyclic benzene moiety", "O-dimethoxybenzene", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous ester"]

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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