metabolite

Showing entry for 6'-Hydroxyangolensin

Identification

PhytoHub ID
PHUB001779
Name
6'-Hydroxyangolensin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
288.299
Monoisotopic Mass
288.099773615
Chemical Formula
C16H16O5
IUPAC Name
2-(4-methoxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
InChI Key
UDALNYNLNYDPMV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C16H16O5/c1-9(10-3-5-12(21-2)6-4-10)16(20)15-13(18)7-11(17)8-14(15)19/h3-9,17-19H,1-2H3
SMILES
COC1=CC=C(C=C1)C(C)C(=O)C1=C(O)C=C(O)C=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.21e-02 g/l
LogS (ALOGPS)
-3.55
LogP (ALOGPS)
3.21
Hydrogen Acceptors
5
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
86.99000000000001
Refractivity
78.1631
Polarizability
28.907874636444607
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.6123264061509
pKa (strongest acidic)
7.945966471915967
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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