ContaminantDB: Lansimide 2

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:14:19 UTC

Update Date

2016-11-09 01:18:20 UTC

Accession Number

CHEM026791

Identification

Common Name

Lansimide 2

Class

Small Molecule

Description

Constituent of Clausena lansium (wampee). Lansimide 2 is found in fruits.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lansimide 2	MeSH

Chemical Formula

C₃₆H₃₆N₂O₅

Average Molecular Mass

576.681 g/mol

Monoisotopic Mass

576.262 g/mol

CAS Registry Number

119574-06-0

IUPAC Name

3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one; 5-hydroxy-3-methyl-6-phenyl-3,4,5,6-tetrahydro-3-benzazocin-4-one

Traditional Name

3,6-dihydroxy-1-methyl-4,5-diphenylpiperidin-2-one; 5-hydroxy-3-methyl-6-phenyl-5,6-dihydro-3-benzazocin-4-one

SMILES

CN1\C=C/C2=CC=CC=C2C(C(O)C1=O)C1=CC=CC=C1.CN1C(O)C(C(C(O)C1=O)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H19NO3.C18H17NO2/c1-19-17(21)15(13-10-6-3-7-11-13)14(16(20)18(19)22)12-8-4-2-5-9-12;1-19-12-11-13-7-5-6-10-15(13)16(17(20)18(19)21)14-8-3-2-4-9-14/h2-11,14-17,20-21H,1H3;2-12,16-17,20H,1H3/b;12-11-

InChI Key

JEXLBHFKFVMTFT-LATCQUSVSA-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
Phenylpiperidine
Benzazocine
Delta-lactam
Piperidinone
Monocyclic benzene moiety
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Carboxamide group
Secondary alcohol
Lactam
Azacycle
Organoheterocyclic compound
Alkanolamine
Carboxylic acid derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Alcohol
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

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
logP	1.74	ChemAxon
pKa (Strongest Acidic)	12.64	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	60.77 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.47 m³·mol⁻¹	ChemAxon
Polarizability	31.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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 (1 TMS) - 70eV, Positive	splash10-00bi-5973000000-1be45af0137ee10ef99e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000090000-49e10d52f5be649350ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000090000-49e10d52f5be649350ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0000090000-49e10d52f5be649350ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000090000-047b79dfb7e1fa0fb26c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000090000-047b79dfb7e1fa0fb26c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000090000-047b79dfb7e1fa0fb26c	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

HMDB0031966

FooDB ID

FDB008658

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131751227

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

Lansimide 2 (CHEM026791)

Structure for CHEM026791: Lansimide 2