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

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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