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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2023-02-21 17:18:27 UTC

HMDB ID

HMDB0015239

Secondary Accession Numbers

HMDB15239

Metabolite Identification

Common Name

Methyprylon

Description

Methyprylon, also known as noludar, belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones. Methyprylon is a drug which is used for the treatment of insomnia. Based on a literature review very few articles have been published on Methyprylon.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0258070
     RDKit          3D
(5R)-3,3-Diethyl-5-methylpiperidine-2,4-dione
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.0360    2.3335    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    1.3504   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    0.0575   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.8487   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.1682   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.5288    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -0.6675    1.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.9282    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.9060    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -0.2528   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    0.7359   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.4370   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.4150   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    3.3258    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.0462    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.4677    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.1409    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7400   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.0292   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.2719   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.2743   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.3256   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -3.0355   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -1.2724    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.4888    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.9824    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.9720   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.3232    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.3888   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.1902   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HMDB0258070
     RDKit          3D
(5R)-3,3-Diethyl-5-methylpiperidine-2,4-dione
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.0360    2.3335    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    1.3504   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    0.0575   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.8487   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.1682   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.5288    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -0.6675    1.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.9282    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.9060    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -0.2528   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    0.7359   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.4370   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.4150   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    3.3258    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.0462    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.4677    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.1409    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7400   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.0292   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.2719   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.2743   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.3256   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -3.0355   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -1.2724    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.4888    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.9824    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.9720   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.3232    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.3888   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.1902   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1107                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       3.080   0.206   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.415   0.206   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       7.081  -2.104   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.748   0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.414  -2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.414  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.977   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.518   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.081  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.748  -2.874   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.080  -2.874   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.437   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.748   2.874   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    9   10                                                       
CONECT    4    6    7    8    9                                             
CONECT    5    6   10   11                                                  
CONECT    6    1    4    5                                                  
CONECT    7    4   12                                                       
CONECT    8    4   13                                                       
CONECT    9    2    3    4                                                  
CONECT   10    3    5                                                       
CONECT   11    5                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0015239
HETATM    1  C1  UNL     1      -1.777   2.311  -0.355  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.322   1.122  -1.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.511   0.141  -0.341  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.292  -0.414   0.834  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.536  -1.133   0.371  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.202  -1.009  -1.232  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.878  -1.217  -2.298  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.859  -1.869  -0.874  1.00  0.00           N  
HETATM    9  C7  UNL     1       2.022  -1.420  -0.183  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.871  -0.167   0.604  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.193   0.575   0.552  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.768   0.704   0.134  1.00  0.00           C  
HETATM   13  O2  UNL     1       0.961   1.907   0.155  1.00  0.00           O  
HETATM   14  H1  UNL     1      -1.943   2.128   0.704  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.090   3.184  -0.538  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.761   2.641  -0.789  1.00  0.00           H  
HETATM   17  H4  UNL     1      -0.664   1.490  -1.962  1.00  0.00           H  
HETATM   18  H5  UNL     1      -2.160   0.608  -1.610  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.514   0.345   1.600  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.622  -1.191   1.298  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.546  -2.208   0.707  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.657  -1.158  -0.716  1.00  0.00           H  
HETATM   23  H10 UNL     1      -3.435  -0.649   0.831  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.784  -2.878  -1.128  1.00  0.00           H  
HETATM   25  H12 UNL     1       2.830  -1.286  -0.948  1.00  0.00           H  
HETATM   26  H13 UNL     1       2.387  -2.256   0.465  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.733  -0.460   1.678  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.500   0.577  -0.527  1.00  0.00           H  
HETATM   29  H16 UNL     1       3.946  -0.001   1.166  1.00  0.00           H  
HETATM   30  H17 UNL     1       3.056   1.587   0.944  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    6   12
CONECT    4    5   19   20
CONECT    5   21   22   23
CONECT    6    7    7    8
CONECT    8    9   24
CONECT    9   10   25   26
CONECT   10   11   12   27
CONECT   11   28   29   30
CONECT   12   13   13
END

HMDB0258070
     RDKit          3D
(5R)-3,3-Diethyl-5-methylpiperidine-2,4-dione
 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.0360    2.3335    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    1.3504   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359    0.0575   -0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -0.8487   -1.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -2.1682   -1.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887   -0.5288    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6850   -0.6675    1.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.9282    1.5993 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -0.9060    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412   -0.2528   -0.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8048    0.7359   -0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    0.4370   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102    1.4150   -1.5145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0707    3.3258    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012    2.0462    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    2.4677    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7646    1.1409    0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.7400   -1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7395   -1.0292   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.2719   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738   -2.2743   -2.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368   -2.3256   -0.8504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7515   -3.0355   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6800   -1.2724    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894   -0.4888    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663   -1.9824    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.9720   -1.3762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.3232    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.3888   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556    0.1902   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  2  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Noludar	Kegg
Dea no. 2575	HMDB
Methprylon	HMDB, MeSH
Methyprolon	HMDB
Metiprilon	HMDB
Metiprilone	HMDB

Chemical Formula

C₁₀H₁₇NO₂

Average Molecular Weight

183.2475

Monoisotopic Molecular Weight

183.125928793

IUPAC Name

3,3-diethyl-5-methylpiperidine-2,4-dione

Traditional Name

dimerin

CAS Registry Number

125-64-4

SMILES

CCC1(CC)C(=O)NCC(C)C1=O

InChI Identifier

InChI=1S/C10H17NO2/c1-4-10(5-2)8(12)7(3)6-11-9(10)13/h7H,4-6H2,1-3H3,(H,11,13)

InChI Key

SIDLZWOQUZRBRU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as piperidinediones. Piperidinediones are compounds containing a piperidine ring which bears two ketones.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Piperidinones

Direct Parent

Piperidinediones

Alternative Parents

Substituents

Piperidinedione
Delta-lactam
Cyclic ketone
Secondary carboxylic acid amide
Lactam
Ketone
Carboxamide group
Azacycle
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	11.3 g/L	Not Available
LogP	1.2	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	11.3 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.88	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	14.53	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.17 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.25 m³·mol⁻¹	ChemAxon
Polarizability	19.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.911	31661259
DarkChem	[M-H]-	139.21	31661259
DeepCCS	[M+H]+	144.826	30932474
DeepCCS	[M-H]-	140.999	30932474
DeepCCS	[M-2H]-	178.193	30932474
DeepCCS	[M+Na]+	153.732	30932474
AllCCS	[M+H]+	140.1	32859911
AllCCS	[M+H-H2O]+	135.9	32859911
AllCCS	[M+NH4]+	144.0	32859911
AllCCS	[M+Na]+	145.1	32859911
AllCCS	[M-H]-	143.5	32859911
AllCCS	[M+Na-2H]-	144.7	32859911
AllCCS	[M+HCOO]-	146.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Methyprylon	CCC1(CC)C(=O)NCC(C)C1=O	2374.2	Standard polar	33892256
Methyprylon	CCC1(CC)C(=O)NCC(C)C1=O	1519.7	Standard non polar	33892256
Methyprylon	CCC1(CC)C(=O)NCC(C)C1=O	1557.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Methyprylon,1TMS,isomer #1	CCC1(CC)C(=O)NCC(C)=C1O[Si](C)(C)C	1501.7	Semi standard non polar	33892256
Methyprylon,1TMS,isomer #1	CCC1(CC)C(=O)NCC(C)=C1O[Si](C)(C)C	1583.2	Standard non polar	33892256
Methyprylon,1TMS,isomer #1	CCC1(CC)C(=O)NCC(C)=C1O[Si](C)(C)C	2075.9	Standard polar	33892256
Methyprylon,1TMS,isomer #2	CCC1(CC)C(=O)C(C)CN([Si](C)(C)C)C1=O	1394.3	Semi standard non polar	33892256
Methyprylon,1TMS,isomer #2	CCC1(CC)C(=O)C(C)CN([Si](C)(C)C)C1=O	1549.7	Standard non polar	33892256
Methyprylon,1TMS,isomer #2	CCC1(CC)C(=O)C(C)CN([Si](C)(C)C)C1=O	1841.6	Standard polar	33892256
Methyprylon,2TMS,isomer #1	CCC1(CC)C(=O)N([Si](C)(C)C)CC(C)=C1O[Si](C)(C)C	1544.0	Semi standard non polar	33892256
Methyprylon,2TMS,isomer #1	CCC1(CC)C(=O)N([Si](C)(C)C)CC(C)=C1O[Si](C)(C)C	1718.7	Standard non polar	33892256
Methyprylon,2TMS,isomer #1	CCC1(CC)C(=O)N([Si](C)(C)C)CC(C)=C1O[Si](C)(C)C	1838.5	Standard polar	33892256
Methyprylon,1TBDMS,isomer #1	CCC1(CC)C(=O)NCC(C)=C1O[Si](C)(C)C(C)(C)C	1720.4	Semi standard non polar	33892256
Methyprylon,1TBDMS,isomer #1	CCC1(CC)C(=O)NCC(C)=C1O[Si](C)(C)C(C)(C)C	1790.8	Standard non polar	33892256
Methyprylon,1TBDMS,isomer #1	CCC1(CC)C(=O)NCC(C)=C1O[Si](C)(C)C(C)(C)C	2227.4	Standard polar	33892256
Methyprylon,1TBDMS,isomer #2	CCC1(CC)C(=O)C(C)CN([Si](C)(C)C(C)(C)C)C1=O	1649.9	Semi standard non polar	33892256
Methyprylon,1TBDMS,isomer #2	CCC1(CC)C(=O)C(C)CN([Si](C)(C)C(C)(C)C)C1=O	1816.0	Standard non polar	33892256
Methyprylon,1TBDMS,isomer #2	CCC1(CC)C(=O)C(C)CN([Si](C)(C)C(C)(C)C)C1=O	2012.1	Standard polar	33892256
Methyprylon,2TBDMS,isomer #1	CCC1(CC)C(=O)N([Si](C)(C)C(C)(C)C)CC(C)=C1O[Si](C)(C)C(C)(C)C	1981.1	Semi standard non polar	33892256
Methyprylon,2TBDMS,isomer #1	CCC1(CC)C(=O)N([Si](C)(C)C(C)(C)C)CC(C)=C1O[Si](C)(C)C(C)(C)C	2145.9	Standard non polar	33892256
Methyprylon,2TBDMS,isomer #1	CCC1(CC)C(=O)N([Si](C)(C)C(C)(C)C)CC(C)=C1O[Si](C)(C)C(C)(C)C	2112.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Methyprylon EI-B (Non-derivatized)	splash10-0a4l-6900000000-385d8cb9bf60082827ac	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Methyprylon EI-B (Non-derivatized)	splash10-0a4l-6900000000-385d8cb9bf60082827ac	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyprylon GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ou-9400000000-8922f5aa566be569ccd1	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyprylon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Methyprylon GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9400000000-a2bf5474c5cd64d42619	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Methyprylon 35V, Positive-QTOF	splash10-0a4i-9600000000-341c448eb86eb4376244	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 10V, Positive-QTOF	splash10-001i-0900000000-c3c2c573bf22a9d36fe2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 20V, Positive-QTOF	splash10-001i-1900000000-88af5674e1a3672f546c	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 40V, Positive-QTOF	splash10-014i-9000000000-c5f699a0695cb2c7ad04	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 10V, Negative-QTOF	splash10-001i-3900000000-a0c53bfcdf202aa11f85	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 20V, Negative-QTOF	splash10-000x-7900000000-85f7c4a5f9c06ad94287	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 40V, Negative-QTOF	splash10-00kg-9100000000-3cd408992de5e0bc15c4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 10V, Positive-QTOF	splash10-001i-0900000000-ddf04ef739a42d036265	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 20V, Positive-QTOF	splash10-05o0-3900000000-0afe8594dbb8ec23dd1a	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 40V, Positive-QTOF	splash10-00r6-9100000000-d5fbb119c1322409e4e2	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 10V, Negative-QTOF	splash10-001i-0900000000-302ec3e9dbef6a25a832	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 20V, Negative-QTOF	splash10-001i-2900000000-87bc99139f5df17c1365	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Methyprylon 40V, Negative-QTOF	splash10-0006-9300000000-a5b73de5d90252ae003f	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01107	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB01107	21059682	details

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 uM	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB01107

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4018

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Methyprylon

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Lomen P, Linet OI: Hypnotic efficacy of triazolam and methyprylon ininsomniac in-patients. J Int Med Res. 1976;4(1):55-8. [PubMed:16792 ]
Contos DA, Dixon KF, Guthrie RM, Gerber N, Mays DC: Nonlinear elimination of methyprylon (noludar) in an overdosed patient: correlation of clinical effects with plasma concentration. J Pharm Sci. 1991 Aug;80(8):768-71. [PubMed:1686463 ]
Gwilt PR, Pankaskie MC, Thornburg JE, Zustiak R, Shoenthal DR: Pharmacokinetics of methyprylon following a single oral dose. J Pharm Sci. 1985 Sep;74(9):1001-3. [PubMed:2866242 ]

Enzymes

Enzyme Details

1. Cytochrome P450 2D6

General function:: Involved in monooxygenase activity
Specific function:: Responsible for the metabolism of many drugs and environmental chemicals that it oxidizes. It is involved in the metabolism of drugs such as antiarrhythmics, adrenoceptor antagonists, and tricyclic antidepressants.
Gene Name:: CYP2D6
Uniprot ID:: P10635
Molecular weight:: 55768.94

References

Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]

Enzyme Details

2. Gamma-aminobutyric acid receptor subunit alpha-1

General function:: Involved in ion transport
Specific function:: GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:: GABRA1
Uniprot ID:: P14867
Molecular weight:: 51801.4

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
de Fiebre CM, Marley RJ, Miner LL, de Fiebre NE, Wehner JM, Collins AC: Classical genetic analyses of responses to sedative-hypnotic drugs in crosses derived from long-sleep and short-sleep mice. Alcohol Clin Exp Res. 1992 Jun;16(3):511-21. [PubMed:1352660 ]
Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]

Showing metabocard for Methyprylon (HMDB0015239)

MOL for HMDB0015239 (Methyprylon)

3D MOL for HMDB0015239 (Methyprylon)

3D SDF for HMDB0015239 (Methyprylon)

3D-SDF for HMDB0015239 (Methyprylon)

PDB for HMDB0015239 (Methyprylon)

3D PDB for HMDB0015239 (Methyprylon)

SMILES for HMDB0015239 (Methyprylon)

INCHI for HMDB0015239 (Methyprylon)

Structure for HMDB0015239 (Methyprylon)

3D Structure for HMDB0015239 (Methyprylon)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra

Enzymes

References

References