ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid (CFc000114333)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:35:24 UTC

Chemfont ID

CFc000114333

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{3-[(6e)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of (6e)-1-(3-hydroxyphenyl)-7-phenylhepta-4,6-dien-3-one. It is generated by enzyme via an aromatic-OH-glucuronidation reaction. This aromatic-OH-glucuronidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₂₆O₈

Average Molecular Weight

454.475

Monoisotopic Molecular Weight

454.162767797

IUPAC Name

3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

None

SMILES

[H]C(\C([H])=C(/[H])C1=CC=CC=C1)=C([H])C(=O)CCC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C25H26O8/c26-18(11-5-4-9-16-7-2-1-3-8-16)14-13-17-10-6-12-19(15-17)32-25-22(29)20(27)21(28)23(33-25)24(30)31/h1-12,15,20-23,25,27-29H,13-14H2,(H,30,31)/b9-4+,11-5?

InChI Key

WLTZNLJTDNSMNY-ANPCEVTQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Diarylheptanoids

Sub Class

Linear diarylheptanoids

Direct Parent

Linear diarylheptanoids

Alternative Parents

Substituents

Linear 1,7-diphenylheptane skeleton
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Phenoxy compound
Styrene
Phenol ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Benzenoid
Oxane
Pyran
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Secondary alcohol
Ketone
Polyol
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133924)

Plant

Plant (HMDB: HMDB0133924)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.082 g/L	ALOGPS
logP	2.73	ALOGPS
logP	3.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	133.52 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	120.25 m³·mol⁻¹	ChemAxon
Polarizability	46.85 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0133924

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090950

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-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid (CFc000114333)

MOL for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000114333 (3,4,5-trihydroxy-6-{3-[(6E)-3-oxo-7-phenylhepta-4,6-dien-1-yl]phenoxy}oxane-2-carboxylic acid)