precursor

Showing entry for Iriflophenone

Identification

PhytoHub ID
PHUB002546
Name
Iriflophenone
Systematic Name
Not Available
Synonyms
  • (4-hydroxyphenyl)-(2,4,6-trihydroxyphenyl)methanone
  • 2,4,4',6-Tetrahydroxybenzophenone
  • Iriflopheone
CAS Number
52591-10-3
Average Mass
246.218
Monoisotopic Mass
246.052823422
Chemical Formula
C13H10O5
IUPAC Name
2-(4-hydroxybenzoyl)benzene-1,3,5-triol
InChI Key
AOJWDTJDEGSHOA-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C13H10O5/c14-8-3-1-7(2-4-8)13(18)12-10(16)5-9(15)6-11(12)17/h1-6,14-17H
SMILES
OC1=CC=C(C=C1)C(=O)C1=C(O)C=C(O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.20e-01 g/l
LogS (ALOGPS)
-2.89
LogP (ALOGPS)
2.11
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
97.99000000000001
Refractivity
64.5571
Polarizability
23.58277824576804
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.3307677401925835
pKa (strongest acidic)
6.90738249995495
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Benzophenones
Direct Parent Name
Benzophenones
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Aryl-phenylketones", "Benzoyl derivatives", "Diphenylmethanes", "Hydrocarbon derivatives", "Organic oxides", "Phloroglucinols and derivatives", "Polyols", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aryl ketone", "Aryl-phenylketone", "Benzenetriol", "Benzophenone", "Benzoyl", "Diphenylmethane", "Hydrocarbon derivative", "Ketone", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phloroglucinol derivative", "Polyol", "Vinylogous acid"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1930000000-e192bfa824e15215ded82021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0fk9-3900000000-f0e4f25db4902a52d20d2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0gb9-9200000000-79f9c7382540e245707a2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0090000000-f541a876b9ec3249e2092021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-1290000000-dc9172fba77322b6966a2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9510000000-64093ed0d27b72012c292021-10-12View Spectrum

Food Sources

NameGroup
MangoFruit, Tropical fruits PublicationsShow

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

Back