ChemFOnt: Showing chemical card for 1-Dehydro-[6]-gingerdione (CFc000281647)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:14 UTC

Chemfont ID

CFc000281647

Molecule Identification

Common Name

1-Dehydro-[6]-gingerdione

Definition

1-dehydro-[6]-gingerdione belongs to hydroxycinnamic acids and derivatives class of compounds. Those are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. 1-dehydro-[6]-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-dehydro-[6]-gingerdione can be found in ginger, which makes 1-dehydro-[6]-gingerdione a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂O₄

Average Molecular Weight

290.3542

Monoisotopic Molecular Weight

290.151809192

IUPAC Name

(1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one

Traditional Name

(1E,4Z)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,4-dien-3-one

CAS Registry Number

748159-33-3

SMILES

CCCCC\C(O)=C\C(=O)\C=C\C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,18,20H,3-6H2,1-2H3/b9-7+,14-12-

InChI Key

GPNSDXAINXYRNZ-YYKRUEADSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Acryloyl-group
Ketone
Enol
Ether
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxycinnamic acid (CHEBI:81311 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302131)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.043 g/L	ALOGPS
logP	3.83	ALOGPS
logP	4.1	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.19	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.83 m³·mol⁻¹	ChemAxon
Polarizability	33.18 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302131

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001892

KNApSAcK ID

Not Available

Chemspider ID

24673323

KEGG Compound ID

C17746

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

81311

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Dehydro-[6]-gingerdione (CFc000281647)

MOL for CFc000281647 (1-Dehydro-[6]-gingerdione)

3D MOL for CFc000281647 (1-Dehydro-[6]-gingerdione)

3D SDF for CFc000281647 (1-Dehydro-[6]-gingerdione)

3D-SDF for CFc000281647 (1-Dehydro-[6]-gingerdione)

PDB for CFc000281647 (1-Dehydro-[6]-gingerdione)

3D PDB for CFc000281647 (1-Dehydro-[6]-gingerdione)

SMILES for CFc000281647 (1-Dehydro-[6]-gingerdione)

INCHI for CFc000281647 (1-Dehydro-[6]-gingerdione)

Structure for CFc000281647 (1-Dehydro-[6]-gingerdione)

3D Structure for CFc000281647 (1-Dehydro-[6]-gingerdione)