precursor

Showing entry for Kaempferide

Identification

PhytoHub ID
PHUB000671
Name
Kaempferide
Systematic Name
Not Available
Synonyms
  • 3,5,7-Trihydroxy-4'-methoxyflavone
  • 4'-Methylkaempferol
CAS Number
Not Available
Average Mass
299.259
Monoisotopic Mass
299.056111654
Chemical Formula
C16H11O6
IUPAC Name
5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-3-olate
InChI Key
SQFSKOYWJBQGKQ-UHFFFAOYSA-M
InChI Identifier
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3/p-1
SMILES
COC1=CC=C(C=C1)C1=C([O-])C(=O)C2=C(O)C=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.24e-01 g/l
LogS (ALOGPS)
-3.41
LogP (ALOGPS)
2.76
Hydrogen Acceptors
6
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
99.05000000000001
Refractivity
89.91390000000001
Polarizability
29.392926765383038
Formal Charge
-1
Physiological Charge
-1
pKa (strongest basic)
-3.88755903488193
pKa (strongest acidic)
6.383164711761815
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
Flavonols

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
O-methylated flavonoids
Direct Parent Name
4'-O-methylated flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "5-hydroxyflavonoids", "7-hydroxyflavonoids", "Alkyl aryl ethers", "Anisoles", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Methoxybenzenes", "Organic anions", "Organic oxides", "Oxacyclic compounds", "Phenoxy compounds", "Pyranones and derivatives", "Vinylogous acids"]
External Descriptor Annotations
["a small molecule", "flavonol oxoanion"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "4p-methoxyflavonoid-skeleton", "5-hydroxyflavonoid", "7-hydroxyflavonoid", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Methoxybenzene", "Monocyclic benzene moiety", "Organic anion", "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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