precursor

Showing entry for Xanthohumol B

Identification

PhytoHub ID
PHUB001405
Name
Xanthohumol B
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
370.401
Monoisotopic Mass
370.141638428
Chemical Formula
C21H22O6
IUPAC Name
(2E)-1-[(3R)-3,5-dihydroxy-7-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
InChI Key
GUQGMEWOCKDLDE-AHKGRUIUSA-N
InChI Identifier
InChI=1S/C21H22O6/c1-21(2)18(24)10-14-16(27-21)11-17(26-3)19(20(14)25)15(23)9-6-12-4-7-13(22)8-5-12/h4-9,11,18,22,24-25H,10H2,1-3H3/b9-6+/t18-/m1/s1
SMILES
COC1=CC2=C(C[C@@H](O)C(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.32e-02 g/l
LogS (ALOGPS)
-4.45
LogP (ALOGPS)
3.21
Hydrogen Acceptors
6
Hydrogen Donors
3
Rotatable Bond Count
4
Polar Surface Area
96.22000000000001
Refractivity
102.09430000000002
Polarizability
39.5705737949713
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.3326512486799618
pKa (strongest acidic)
7.341817914606983
Number of Rings
3
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

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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