ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid (CFc000125583)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:25 UTC

Chemfont ID

CFc000125583

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

Definition

Propafenone glucuronide belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together. Based on a literature review a significant number of articles have been published on Propafenone glucuronide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylate	HMDB

Chemical Formula

C₂₇H₃₅NO₉

Average Molecular Weight

517.575

Monoisotopic Molecular Weight

517.231181711

IUPAC Name

3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCNCC(COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1)OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C27H35NO9/c1-2-14-28-15-18(36-27-24(32)22(30)23(31)25(37-27)26(33)34)16-35-21-11-7-6-10-19(21)20(29)13-12-17-8-4-3-5-9-17/h3-11,18,22-25,27-28,30-32H,2,12-16H2,1H3,(H,33,34)

InChI Key

DPSCUTCAFODJSS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Alkyl-phenylketone
Butyrophenone
Glycosyl compound
O-glycosyl compound
Phenylketone
Benzoyl
Phenoxy compound
Phenol ether
Aryl ketone
Aryl alkyl ketone
Beta-hydroxy acid
Alkyl aryl ether
Hydroxy acid
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Oxane
Pyran
Amino acid or derivatives
Amino acid
Ketone
Secondary alcohol
Ether
Secondary aliphatic amine
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Secondary amine
Polyol
Acetal
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145174)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	1.61	ALOGPS
logP	-0.39	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	9.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	154.78 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	132.49 m³·mol⁻¹	ChemAxon
Polarizability	55.04 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

HMDB0247645

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

14156650

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-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid (CFc000125583)

MOL for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

3D MOL for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

3D SDF for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

3D-SDF for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

PDB for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

3D PDB for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

SMILES for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

INCHI for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

Structure for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)

3D Structure for CFc000125583 (3,4,5-trihydroxy-6-({1-[2-(3-phenylpropanoyl)phenoxy]-3-(propylamino)propan-2-yl}oxy)oxane-2-carboxylic acid)