precursor

Showing entry for Apigenin 7,4'-dimethyl ether

Identification

PhytoHub ID
PHUB000862
Name
Apigenin 7,4'-dimethyl ether
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.294
Monoisotopic Mass
298.084123551
Chemical Formula
C17H14O5
IUPAC Name
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-chromen-4-one
InChI Key
LZERJKGWTQYMBB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-9,18H,1-2H3
SMILES
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(OC)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.16e-02 g/l
LogS (ALOGPS)
-3.97
LogP (ALOGPS)
3.56
Hydrogen Acceptors
5
Hydrogen Donors
1
Rotatable Bond Count
3
Polar Surface Area
64.99000000000001
Refractivity
81.8785
Polarizability
30.984313180630792
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-4.485557942629644
pKa (strongest acidic)
7.365720396590681
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "4'-O-methylated flavonoids", "5-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["Flavones and Flavonols", "dimethoxyflavone", "flavones", "monohydroxyflavone"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol ether", "Phenoxy compound", "Pyran", "Pyranone", "Vinylogous acid"]

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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