metabolite

Showing entry for 3''-Hydroxy-O-desmethylangolensin

Identification

PhytoHub ID
PHUB001775
Name
3''-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
1-(2,4-dihydroxyphenyl)-2-(3,4-dihydroxyphenyl)propan-1-one
InChI Key
FTSPBXSUUGOKEQ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C15H14O5/c1-8(9-2-5-12(17)14(19)6-9)15(20)11-4-3-10(16)7-13(11)18/h2-8,16-19H,1H3
SMILES
CC(C(=O)C1=CC=C(O)C=C1O)C1=CC(O)=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.47e-01 g/l
LogS (ALOGPS)
-3.27
LogP (ALOGPS)
2.52
Hydrogen Acceptors
5
Hydrogen Donors
4
Rotatable Bond Count
3
Polar Surface Area
97.99000000000001
Refractivity
73.68079999999999
Polarizability
26.95203748896244
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.912202783228768
pKa (strongest acidic)
7.825646844865375
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)

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

No food source information available of its precursor(s)

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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