ChemFOnt: Showing chemical card for 1-Dehydro-[8]-gingerdione (CFc000281648)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:33:15 UTC

Chemfont ID

CFc000281648

Molecule Identification

Common Name

1-Dehydro-[8]-gingerdione

Definition

1-dehydro-[8]-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-[8]-gingerdione is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1-dehydro-[8]-gingerdione can be found in ginger, which makes 1-dehydro-[8]-gingerdione a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₆O₄

Average Molecular Weight

318.4073

Monoisotopic Molecular Weight

318.18310932

IUPAC Name

(1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

Traditional Name

(1E)-1-(4-hydroxy-3-methoxyphenyl)dodec-1-ene-3,5-dione

CAS Registry Number

748159-34-4

SMILES

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

InChI Identifier

InChI=1S/C19H26O4/c1-3-4-5-6-7-8-16(20)14-17(21)11-9-15-10-12-18(22)19(13-15)23-2/h9-13,22H,3-8,14H2,1-2H3/b11-9+

InChI Key

QOJHXMDTWFYFRL-PKNBQFBNSA-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
Phenol ether
Methoxybenzene
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
1,3-diketone
Monocyclic benzene moiety
1,3-dicarbonyl compound
Benzenoid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Ether
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0302132)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0059 g/L	ALOGPS
logP	4.71	ALOGPS
logP	5.15	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.52	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	92.58 m³·mol⁻¹	ChemAxon
Polarizability	36.58 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0302132

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB001893

KNApSAcK ID

C00035471

Chemspider ID

34894544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44610342

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Dehydro-[8]-gingerdione (CFc000281648)

MOL for CFc000281648 (1-Dehydro-[8]-gingerdione)

3D MOL for CFc000281648 (1-Dehydro-[8]-gingerdione)

3D SDF for CFc000281648 (1-Dehydro-[8]-gingerdione)

3D-SDF for CFc000281648 (1-Dehydro-[8]-gingerdione)

PDB for CFc000281648 (1-Dehydro-[8]-gingerdione)

3D PDB for CFc000281648 (1-Dehydro-[8]-gingerdione)

SMILES for CFc000281648 (1-Dehydro-[8]-gingerdione)

INCHI for CFc000281648 (1-Dehydro-[8]-gingerdione)

Structure for CFc000281648 (1-Dehydro-[8]-gingerdione)

3D Structure for CFc000281648 (1-Dehydro-[8]-gingerdione)