ContaminantDB: mebeverine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:14:20 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043755

Identification

Common Name

mebeverine

Class

Small Molecule

Description

Mebeverine has been investigated for the treatment of Irritable Bowel Syndrome and Post-cholecystectomy Gastrointestinal Spasms.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Arluy	Kegg
Mebeverine hydrochloride	MeSH
Spasmotalin	MeSH
4-(Ethyl-(4-methoxy-alpha-methylphenethyl)aminobutyl) veratrate	MeSH
Duspatalin	MeSH
4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₅H₃₅NO₅

Average Molecular Mass

429.557 g/mol

Monoisotopic Mass

429.252 g/mol

CAS Registry Number

3625-06-7

IUPAC Name

4-{ethyl[1-(4-methoxyphenyl)propan-2-yl]amino}butyl 3,4-dimethoxybenzoate

Traditional Name

mebeverine

SMILES

CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1

InChI Identifier

InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3

InChI Key

VYVKHNNGDFVQGA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Amphetamine or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Phenylpropane
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Benzoyl
Alkyl aryl ether
Aralkylamine
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0029 g/L	ALOGPS
logP	4.87	ALOGPS
logP	4.89	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Basic)	10.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.23 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	123.54 m³·mol⁻¹	ChemAxon
Polarizability	49.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-1920000000-2f06835416cea6c23d2a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001i-0000900000-211570923a386119fb40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-001j-0700900000-99c57564f3fc24c545e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-006t-0900000000-c0682f422d00560d08ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-0900000000-2e05532c5e033b444833	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-00di-1900000000-932bf2e1c980e01c0e84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-00ea-0900300000-a95ec1fe9eb9355e870d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00di-0900000000-e4c46977c48f6fe71e50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-006t-0900000000-137d6a9e2c7dd397d3c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-0400cbc3271272e5f4a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00di-1900000000-932bf2e1c980e01c0e84	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-4f8bca8c3ea035e04596	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0500900000-04f0a7fb4393c5ed5e1a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0900000000-faefe1169ca0ad279159	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-2e05532c5e033b444833	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-006t-0900000000-c0682f422d00560d08ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-211570923a386119fb40	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001j-0700900000-99c57564f3fc24c545e0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00ea-0900300000-575a1837c85b94efc89c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0131900000-9910bade2fa00ae7ce57	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-1793300000-27496af92daa8472db96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-3921100000-5ad9894b412d3016c01c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0210900000-af3fa2d30f384d833233	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003r-0901300000-4a97979a51e9d10ffa06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ai-1901000000-a08887d47f8b92a0fb4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0400900000-9f9b515bd33c83b2b78d	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

DB12554

HMDB ID

HMDB0254388

FooDB ID

Not Available

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

Mebeverine

Chemspider ID

3891

ChEBI ID

Not Available

PubChem Compound ID

4031

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

mebeverine (CHEM043755)

Structure for CHEM043755: mebeverine