precursor

Showing entry for Gingerenone A

Identification

PhytoHub ID
PHUB000615
Name
Gingerenone A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
356.418
Monoisotopic Mass
356.162373873
Chemical Formula
C21H24O5
IUPAC Name
(4E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
InChI Key
FWDXZNKYDTXGOT-GQCTYLIASA-N
InChI Identifier
InChI=1S/C21H24O5/c1-25-20-13-15(8-11-18(20)23)5-3-4-6-17(22)10-7-16-9-12-19(24)21(14-16)26-2/h4,6,8-9,11-14,23-24H,3,5,7,10H2,1-2H3/b6-4+
SMILES
COC1=CC(CCC(=O)\C=C\CCC2=CC(OC)=C(O)C=C2)=CC=C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.60e-03 g/l
LogS (ALOGPS)
-5.00
LogP (ALOGPS)
4.24
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
9
Polar Surface Area
75.99000000000001
Refractivity
102.0241
Polarizability
39.644172546884604
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.333693246420182
pKa (strongest acidic)
9.778192319167099
Number of Rings
2
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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Diarylheptanoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Linear diarylheptanoids
Direct Parent Name
Linear diarylheptanoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "Acryloyl compounds", "Alkyl aryl ethers", "Anisoles", "Enones", "Hydrocarbon derivatives", "Ketones", "Methoxybenzenes", "Organic oxides", "Phenoxy compounds", "Shogaols"]
External Descriptor Annotations
["diarylheptanoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Acryloyl-group", "Alkyl aryl ether", "Alpha,beta-unsaturated ketone", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Carbonyl group", "Enone", "Ether", "Hydrocarbon derivative", "Ketone", "Linear 1,7-diphenylheptane skeleton", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Shogaol"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0573-1942000000-d26a3ebe9599ca6cca572017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positivesplash10-000i-2080900000-b54de3fc877ea4059caa2017-10-06View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0219000000-73aba82c001adaa5ea8e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0bvr-0965000000-f88e43554910cbea538e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-2952000000-51744c8a988982d5e8072016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0109000000-feba985dd14406c517f12016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0449000000-93e0e17269c32ffa54952016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-0694000000-2547b21546484932233a2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0109000000-89b8991e806af9585ade2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0935000000-0dc2568dd36401ce5ff22021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-2930000000-6fa73ac6df630b03fe5f2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0019000000-edc3fdb928940fbfd7562021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-059i-0943000000-90a20b3a53cd13d9e43e2021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udr-2942000000-66b1d1b5e693b02230722021-09-22View Spectrum

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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