Identification

PhytoHub ID
PHUB001777
Name
O-Desmethylangolensin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
258.273
Monoisotopic Mass
258.089208931
Chemical Formula
C15H14O4
IUPAC Name
1-(2,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)propan-1-one
InChI Key
JDJPNKPFDDUBFV-UHFFFAOYNA-N
InChI Identifier
InChI=1/C15H14O4/c1-9(10-2-4-11(16)5-3-10)15(19)13-7-6-12(17)8-14(13)18/h2-9,16-18H,1H3
SMILES
CC(C(=O)C1=C(O)C=C(O)C=C1)C1=CC=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
8.39e-02 g/l
LogS (ALOGPS)
-3.49
LogP (ALOGPS)
2.98
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
3
Polar Surface Area
77.76
Refractivity
71.69990000000001
Polarizability
26.376559364739467
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.912202076859794
pKa (strongest acidic)
7.832217860074098
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Flavonoid metabolites
Sub-class
Isoflavones (parent, host and microbial metabolites)

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
DaidzeinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
DaidzeinSoy beanSoy and soy productsShow
DaidzeinSoy milkSoy and soy productsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Daidzein O-Desmethylangolensinhumanplasma, urinegut microbiota metabolite12h-24h50-200 nmol/LNot AvailableC15H14O4258.089208931 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Daidzein O-DesmethylangolensinMicrobiotaEffect, clusters Publications
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