metabolite

Showing entry for 6'-Hydroxy-O-desmethylangolensin

Identification

PhytoHub ID
PHUB001369
Name
6'-Hydroxy-O-desmethylangolensin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
274.272
Monoisotopic Mass
274.084123551
Chemical Formula
C15H14O5
IUPAC Name
2-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
InChI Key
IEFUAUZFJJOQMC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H14O5/c1-8(9-2-4-10(16)5-3-9)15(20)14-12(18)6-11(17)7-13(14)19/h2-8,16-19H,1H3
SMILES
CC(C(=O)C1=C(O)C=C(O)C=C1O)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.73e-01 g/l
LogS (ALOGPS)
-3.20
LogP (ALOGPS)
2.53
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
97.99000000000001
Refractivity
73.6808
Polarizability
26.706561605606684
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.6123264061474645
pKa (strongest acidic)
7.933863276329214
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
GenisteinPolyphenolsFlavonoidsIsoflavonesShow Food Phytochemical
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
GenisteinChickpeaPulses and beansShow
GenisteinRed cloverPulses and beans PublicationsShow
DaidzeinRed cloverPulses and beans PublicationsShow
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
Genistein 6'-Hydroxy-O-desmethylangolensinhumanurinegut microbiota metaboliteNot AvailableNot AvailableNot AvailableC15H14O5274.084123551 Publications
Daidzein 6'-Hydroxy-O-desmethylangolensinhumanplasmahost-gut microbiota co-metabolite8h-12h50-200 nmol/LNot AvailableC15H14O5274.084123551 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Daidzein 6'-Hydroxy-O-desmethylangolensinMicrobiotaEffect, clusters Publications
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