ChemFOnt: Showing chemical card for 2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid (CFc000129897)

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

CFc000129897

Molecule Identification

Common Name

2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid

Definition

2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on 2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoate	Generator
2-Hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulphooxy)phenyl]pentanoate	Generator
2-Hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulphooxy)phenyl]pentanoic acid	Generator

Chemical Formula

C₁₉H₂₃NO₈S

Average Molecular Weight

425.45

Monoisotopic Molecular Weight

425.114437879

IUPAC Name

2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid

Traditional Name

2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid

CAS Registry Number

Not Available

SMILES

CNC(OC)C(C(C(O)C(O)=O)C1=CC=CC=C1)C1=CC(OS(O)(=O)=O)=CC=C1

InChI Identifier

InChI=1S/C19H23NO8S/c1-20-18(27-2)16(13-9-6-10-14(11-13)28-29(24,25)26)15(17(21)19(22)23)12-7-4-3-5-8-12/h3-11,15-18,20-21H,1-2H3,(H,22,23)(H,24,25,26)

InChI Key

OQYJUDAZFGTMDH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Delta amino acid or derivatives
3-phenylpropanoic-acid
Phenylsulfate
Arylsulfate
Phenoxy compound
Alpha-hydroxy acid
Monocyclic benzene moiety
Hydroxy acid
Sulfuric acid monoester
Sulfate-ester
Sulfuric acid ester
Benzenoid
Organic sulfuric acid or derivatives
Amino acid
Secondary alcohol
Amino acid or derivatives
Hemiaminal
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Monocarboxylic acid or derivatives
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organooxygen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0149488)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.55	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	-1.8	ChemAxon
pKa (Strongest Basic)	8.65	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	142.39 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	103.27 m³·mol⁻¹	ChemAxon
Polarizability	41.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0149488

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 2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid (CFc000129897)

MOL for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

3D MOL for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

3D SDF for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

3D-SDF for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

PDB for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

3D PDB for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

SMILES for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

INCHI for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

Structure for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)

3D Structure for CFc000129897 (2-hydroxy-5-methoxy-5-(methylamino)-3-phenyl-4-[3-(sulfooxy)phenyl]pentanoic acid)