precursor

Showing entry for 7,3',4'-Trihydroxyflavone

Identification

PhytoHub ID
PHUB000859
Name
7,3',4'-Trihydroxyflavone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
270.24
Monoisotopic Mass
270.052823422
Chemical Formula
C15H10O5
IUPAC Name
2-(3,4-dihydroxyphenyl)-7-hydroxychromen-4-one
InChI Key
PVFGJHYLIHMCQD-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H10O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-7,16-17,19H
SMILES
OC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.04e-01 g/l
LogS (ALOGPS)
-3.42
LogP (ALOGPS)
3.07
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
86.99000000000001
Refractivity
72.91390000000001
Polarizability
26.82806939561079
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.372639914119746
pKa (strongest acidic)
6.50319266243559
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
Flavones
Direct Parent Name
Flavones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "3'-hydroxyflavonoids", "4'-hydroxyflavonoids", "7-hydroxyflavonoids", "Benzene and substituted derivatives", "Catechols", "Chromones", "Heteroaromatic compounds", "Hydrocarbon derivatives", "Organic oxides", "Organooxygen compounds", "Oxacyclic compounds", "Pyranones and derivatives"]
External Descriptor Annotations
["Flavones and Flavonols"]
Substituent Names
["1-benzopyran", "1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "3'-hydroxyflavonoid", "4'-hydroxyflavonoid", "7-hydroxyflavonoid", "Aromatic heteropolycyclic compound", "Benzenoid", "Benzopyran", "Catechol", "Chromone", "Flavone", "Heteroaromatic compound", "Hydrocarbon derivative", "Hydroxyflavonoid", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Pyran", "Pyranone"]

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

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
7,4'-Dihydroxyflavone 7,3',4'-Trihydroxyflavoneratplasma, urinegut microbiota metabolite1h-3h20-50 nmol/L<1%C15H10O5270.052823422 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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