Identification

PhytoHub ID
PHUB000636
Name
Shogaol ([6]-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
276.376
Monoisotopic Mass
276.172544633
Chemical Formula
C17H24O3
IUPAC Name
(4Z)-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
InChI Key
OQWKEEOHDMUXEO-FPLPWBNLSA-N
InChI Identifier
InChI=1S/C17H24O3/c1-3-4-5-6-7-8-15(18)11-9-14-10-12-16(19)17(13-14)20-2/h7-8,10,12-13,19H,3-6,9,11H2,1-2H3/b8-7-
SMILES
[H]\C(CCCCC)=C(/[H])C(=O)CCC1=CC(OC)=C(O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
8.88e-03 g/l
LogS (ALOGPS)
-4.49
LogP (ALOGPS)
4.95
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
9
Polar Surface Area
46.53
Refractivity
82.68699999999998
Polarizability
31.16968151840757
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.4545534329251115
pKa (strongest acidic)
9.945866637773328
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Phenolic acids
Sub-class
Miscellaneous phenolic acids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
Methoxyphenols
Direct Parent Name
Shogaols
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Enones", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Carbonyl group", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol ether", "Phenoxy compound", "Shogaol"]

Spectra from Online Resources

Record IDSourceDescriptionView
JP007241MassBankEI-B Spectrum - -, [M]+*View Spectra

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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