ChemFOnt: Showing chemical card for 6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129892)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:59:06 UTC

Chemfont ID

CFc000129892

Molecule Identification

Common Name

6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-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-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-[1-Carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₅H₃₁NO₁₁

Average Molecular Weight

521.519

Monoisotopic Molecular Weight

521.189710822

IUPAC Name

6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CNC(OC)C(C1=CC=CC=C1)C(O)(C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O)C1=CC=CC=C1

InChI Identifier

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

InChI Key

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149483)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.07 g/L	ALOGPS
logP	0.14	ALOGPS
logP	-2.3	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	8.55	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	124.51 m³·mol⁻¹	ChemAxon
Polarizability	50.39 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

HMDB0149483

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-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000129892)

MOL for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000129892 (6-[1-carboxy-2-hydroxy-4-methoxy-4-(methylamino)-2,3-diphenylbutoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid)