ChemFOnt: Showing chemical card for 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol (CFc000282602)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:07 UTC

Chemfont ID

CFc000282602

Molecule Identification

Common Name

1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol

Definition

1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol is a member of the class of compounds known as curcuminoids. Curcuminoids are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group. 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol can be found in ginger, which makes 1,7-bis-(4-hydroxy-3-methoxyphenyl)-heptane-3,5-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₆

Average Molecular Weight

376.4434

Monoisotopic Molecular Weight

376.188588628

IUPAC Name

1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

Traditional Name

1,7-bis(4-hydroxy-3-methoxyphenyl)heptane-3,5-diol

CAS Registry Number

None

SMILES

COC1=CC(CCC(O)CC(O)CCC2=CC(OC)=C(O)C=C2)=CC=C1O

InChI Identifier

InChI=1S/C21H28O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h5-6,9-12,16-17,22-25H,3-4,7-8,13H2,1-2H3

InChI Key

OELMAFBLFOKZJD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as curcuminoids. These are aromatic compounds containing a curcumin moiety, which is composed of two aryl buten-2-one (feruloyl) chromophores joined by a methylene group.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Curcuminoids

Alternative Parents

Substituents

Curcumin
Gingerdiol
Methoxyphenol
Fatty alcohol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Secondary alcohol
Ether
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303086)

Food

Herb and spice

Spice

Ginger (FooDB: FOOD00206)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.96	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.98	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.38 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.58 m³·mol⁻¹	ChemAxon
Polarizability	41.69 Å³	ChemAxon
Number of Rings	2	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

HMDB0303086

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007714

KNApSAcK ID

Not Available

Chemspider ID

9243986

KEGG Compound ID

Not Available

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

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol (CFc000282602)

MOL for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D MOL for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D SDF for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D-SDF for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

PDB for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D PDB for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

SMILES for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

INCHI for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

Structure for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)

3D Structure for CFc000282602 (1,7-bis-(4-Hydroxy-3-methoxyphenyl)-heptane-3,5-diol)