ContaminantDB: Theasaponin E5

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 21:28:33 UTC

Update Date

2016-11-09 01:17:49 UTC

Accession Number

CHEM024064

Identification

Common Name

Theasaponin E5

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(4-Methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulphonyl]phenyl}acetamide	Generator

Chemical Formula

C₂₁H₂₆N₂O₅S

Average Molecular Mass

418.507 g/mol

Monoisotopic Mass

418.156 g/mol

CAS Registry Number

876315-04-7

IUPAC Name

2-(4-methoxyphenoxy)-N-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}acetamide

Traditional Name

2-(4-methoxyphenoxy)-N-[4-(4-methylpiperidin-1-ylsulfonyl)phenyl]acetamide

SMILES

COC1=CC=C(OCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N2CCC(C)CC2)C=C1

InChI Identifier

InChI=1S/C21H26N2O5S/c1-16-11-13-23(14-12-16)29(25,26)20-9-3-17(4-10-20)22-21(24)15-28-19-7-5-18(27-2)6-8-19/h3-10,16H,11-15H2,1-2H3,(H,22,24)

InChI Key

ZHMUXSUXNPKJPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Anilide
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
N-arylamide
Alkyl aryl ether
Piperidine
Organosulfonic acid amide
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organosulfur compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	3.09	ALOGPS
logP	2.76	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.16	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	84.94 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	111.99 m³·mol⁻¹	ChemAxon
Polarizability	44.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0342900000-963bdef0c87d86d44dfb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1983300000-60b3ecd797ecb193639e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-069s-9400000000-f27e57d0956c5817ef74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0441900000-dd80efc8ac5f620e669b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-0921100000-1744379db6ed05b78053	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-32bde5edbd75806483da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000900000-f387ec52d8162afd66dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ldj-2943500000-97a0da2aaecc93cb1ef5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001s-1931000000-6f1d7dd67645faa0a37c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014l-0090700000-3d5acef7c8bc68987576	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0590100000-a16514d4838cfec65123	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ar0-9800000000-40e3ba82c4cfacf8c32e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0302081

FooDB ID

FDB001835

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

876315

ChEBI ID

Not Available

PubChem Compound ID

1015183

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Theasaponin E5 (CHEM024064)

Structure for CHEM024064: Theasaponin E5