desmethylxanthohumol
precursor
Showing entry for desmethylxanthohumol
Identification
- PhytoHub ID
- PHUB002504
- Name
- desmethylxanthohumol
- Systematic Name
- Not Available
- Synonyms
- 3-(4-Hydroxyphenyl)-1-[2,4,6-trihydroxy-3-(3-methyl-2-butenyl)phenyl]-2-propen-1-one
- CAS Number
- 115063-39-3
- Average Mass
- 340.375
- Monoisotopic Mass
- 340.131073744
- Chemical Formula
- C20H20O5
- IUPAC Name
- Not Available
- InChI Key
- FUSADYLVRMROPL-UXBLZVDNSA-N
- InChI Identifier
InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
- SMILES
CC(C)=CCC1=C(O)C=C(O)C(C(=O)\C=C\C2=CC=C(O)C=C2)=C1O
- Structure
Structure for desmethylxanthohumol
Calculated Properties
- Solubility (ALOGPS)
- 1.08e-02 g/l
- LogS (ALOGPS)
- -4.50
- LogP (ALOGPS)
- 3.53
- Hydrogen Acceptors
- Not Available
- Hydrogen Donors
- Not Available
- Rotatable Bond Count
- Not Available
- Polar Surface Area
- Not Available
- Refractivity
- Not Available
- Polarizability
- Not Available
- Formal Charge
- Not Available
- Physiological Charge
- Not Available
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- Not Available
- Rule of Five
- No
- Bioavailability
- No
- Ghose Filter
- No
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- Miscellaneous phytochemicals
- Class
- Miscellaneous phytochemicals
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Linear 1,3-diarylpropanoids
- Super-class
- Phenylpropanoids and polyketides
- Sub-class
- Chalcones and dihydrochalcones
- Direct Parent Name
- 3-prenylated chalcones
- Alternative Parent Names
- ["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "2'-Hydroxychalcones", "Acryloyl compounds", "Acylphloroglucinols and derivatives", "Aryl ketones", "Benzoyl derivatives", "Cinnamylphenols", "Enones", "Hydrocarbon derivatives", "Hydroxycinnamic acids and derivatives", "Organic oxides", "Polyols", "Styrenes", "Vinylogous acids"]
- External Descriptor Annotations
- ["benzenetriol", "chalcones"]
- Substituent Names
- ["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "2'-hydroxychalcone", "3-prenylated chalcone", "Acryloyl-group", "Acylphloroglucinol derivative", "Alpha,beta-unsaturated ketone", "Aromatic homomonocyclic compound", "Aryl ketone", "Benzenetriol", "Benzenoid", "Benzoyl", "Cinnamylphenol", "Enone", "Hydrocarbon derivative", "Hydroxycinnamic acid or derivatives", "Ketone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phloroglucinol derivative", "Polyol", "Styrene", "Vinylogous acid"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Beer | Beverages, Alcoholic | Publications | Show |
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