ChemFOnt: Showing chemical card for 6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129915)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:08 UTC

Chemfont ID

CFc000129915

Molecule Identification

Common Name

6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. Based on a literature review very few articles have been published on 6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₃₁NO₁₁

Average Molecular Weight

521.519

Monoisotopic Molecular Weight

521.189710822

IUPAC Name

6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(OC)C(C(C(O)C(O)=O)C1=CC=CC=C1)C1=CC=CC=C1OC1OC(C(O)C(O)C1O)C(O)=O

InChI Identifier

InChI=1S/C25H31NO11/c1-26-22(35-2)16(15(17(27)23(31)32)12-8-4-3-5-9-12)13-10-6-7-11-14(13)36-25-20(30)18(28)19(29)21(37-25)24(33)34/h3-11,15-22,25-30H,1-2H3,(H,31,32)(H,33,34)

InChI Key

YZBJSRMEFVBRPA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Delta amino acid or derivatives
Glucuronic acid or derivatives
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
3-phenylpropanoic-acid
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Benzenoid
Dicarboxylic acid or derivatives
Hydroxy acid
Pyran
Monosaccharide
Alpha-hydroxy acid
Oxane
Monocyclic benzene moiety
Amino acid
Hemiaminal
Secondary alcohol
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Secondary aliphatic amine
Acetal
Polyol
Oxacycle
Organoheterocyclic compound
Secondary amine
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Alcohol
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149506)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	0.23	ALOGPS
logP	-2.4	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.81	ChemAxon
pKa (Strongest Basic)	8.57	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	195.24 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	125.29 m³·mol⁻¹	ChemAxon
Polarizability	51.29 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

HMDB0149506

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 6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129915)

MOL for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129915 (6-{2-[4-carboxy-4-hydroxy-1-methoxy-1-(methylamino)-3-phenylbutan-2-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid)