ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid (CFc000126504)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:53:52 UTC

Chemfont ID

CFc000126504

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid 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. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₃₀O₁₀

Average Molecular Weight

490.505

Monoisotopic Molecular Weight

490.183897166

IUPAC Name

3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(CCC1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1)CC(=O)CCC1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C25H30O10/c26-16-7-1-14(2-8-16)3-9-17(27)13-18(28)10-4-15-5-11-19(12-6-15)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h1-2,5-8,11-12,18,20-23,25-26,28-31H,3-4,9-10,13H2,(H,32,33)

InChI Key

NMPREBGDPHSSTE-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

Bis-desmethoxycurcumin
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Phenoxy compound
Phenol ether
Phenol
Beta-hydroxy acid
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Oxane
Hydroxy acid
Benzenoid
Monosaccharide
Monocyclic benzene moiety
Beta-hydroxy ketone
Pyran
Secondary alcohol
Ketone
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organooxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0146095)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.46	ALOGPS
logP	1.77	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.53 m³·mol⁻¹	ChemAxon
Polarizability	50.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0146095

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

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 3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid (CFc000126504)

MOL for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000126504 (3,4,5-trihydroxy-6-{4-[3-hydroxy-7-(4-hydroxyphenyl)-5-oxoheptyl]phenoxy}oxane-2-carboxylic acid)