ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid (CFc000125619)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:52:29 UTC

Chemfont ID

CFc000125619

Molecule Identification

Common Name

3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₈H₂₇NO₉

Average Molecular Weight

401.412

Monoisotopic Molecular Weight

401.168581453

IUPAC Name

3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCNCC(O)COC1=CC(OC2OC(C(O)C(O)C2O)C(O)=O)=CC=C1

InChI Identifier

InChI=1S/C18H27NO9/c1-2-6-19-8-10(20)9-26-11-4-3-5-12(7-11)27-18-15(23)13(21)14(22)16(28-18)17(24)25/h3-5,7,10,13-16,18-23H,2,6,8-9H2,1H3,(H,24,25)

InChI Key

QDXYISREHVMRAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Phenoxy compound
Phenol ether
Alkyl aryl ether
Beta-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Oxane
Pyran
Benzenoid
Amino acid or derivatives
Secondary alcohol
1,2-aminoalcohol
Amino acid
Secondary amine
Polyol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Ether
Acetal
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Amine
Organic oxide
Organopnictogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0145210)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	11.8 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-3	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	2.76	ChemAxon
pKa (Strongest Basic)	9.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.94 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	94.47 m³·mol⁻¹	ChemAxon
Polarizability	40.55 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0145210

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-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid (CFc000125619)

MOL for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

3D MOL for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

3D SDF for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

3D-SDF for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

PDB for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

3D PDB for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

SMILES for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

INCHI for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

Structure for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)

3D Structure for CFc000125619 (3,4,5-trihydroxy-6-{3-[2-hydroxy-3-(propylamino)propoxy]phenoxy}oxane-2-carboxylic acid)