precursor

Showing entry for Chrysin 5,7-dimethyl ether

Identification

PhytoHub ID
PHUB000872
Name
Chrysin 5,7-dimethyl ether
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
282.295
Monoisotopic Mass
282.089208931
Chemical Formula
C17H14O4
IUPAC Name
5,7-dimethoxy-2-phenyl-4H-chromen-4-one
InChI Key
JRFZSUMZAUHNSL-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C17H14O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-10H,1-2H3
SMILES
COC1=CC(OC)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.63e-02 g/l
LogS (ALOGPS)
-4.24
LogP (ALOGPS)
3.29
Hydrogen Acceptors
4
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
44.760000000000005
Refractivity
79.8976
Polarizability
29.855526253217676
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.514411431675103
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
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
["5-O-methylated flavonoids", "Alkyl aryl ethers", "Anisoles", "Benzene and substituted derivatives", "Chromones", "Flavones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Oxacyclic compounds", "Pyranones and derivatives", "Vinylogous esters"]
External Descriptor Annotations
["Flavones and Flavonols", "dimethoxyflavone", "flavones"]
Substituent Names
["1-benzopyran", "5-methoxyflavonoid-skeleton", "7-methoxyflavonoid-skeleton", "Alkyl aryl ether", "Anisole", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Chromone", "Ether", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "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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