NP-MRD: Showing NP-Card for Endomorphin-1 (NP0087412)

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Record Information

Version

2.0

Created at

2022-05-11 16:48:59 UTC

Updated at

2022-05-11 16:48:59 UTC

NP-MRD ID

NP0087412

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Endomorphin-1

Description

Endomorphin-1 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Endomorphin-1 (EM-1) (amino acid sequence Tyr-Pro-Trp-Phe-NH2) is an endogenous opioid peptide and one of the two endomorphins. Endomorphin-1 is a very strong basic compound (based on its pKa). EM-1 produces analgesia in animals and is equipotent with morphine in this regard. It is a high affinity, highly selective agonist of the μ-opioid receptor, and along with endomorphin-2 (EM-2), has been proposed to be the actual endogenous ligand of the μ-receptor. Endomorphin-1 was first documented in 2001 (PMID: 11786242). The gene encoding for EM-1 has not yet been identified, and it has been suggested that endomorphins could be synthesized by an enzymatic, non-ribosomal mechanism (PMID: 12559112) (PMID: 16320949).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02231220292D          

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M  END

     RDKit          3D

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M  END


  Mrv0541 02231220292D          

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   16.0184   -7.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6071   -6.9593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3656  -10.5265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.5584  -10.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0209   -6.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9166  -11.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019  -11.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6096   -5.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5214  -11.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2747  -11.5845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7834  -12.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5214  -12.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0185  -12.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0232   -4.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7847   -5.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8069  -11.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8069  -12.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0821  -11.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5694  -12.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924  -11.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6121   -4.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3733   -4.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0924  -12.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871   -4.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3766  -12.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3132  -13.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9278  -13.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8642  -14.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6714  -14.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 22  2  0  0  0  0
  4 34  2  0  0  0  0
  5 40  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
 19  7  1  6  0  0  0
 18  8  1  1  0  0  0
  9 22  1  0  0  0  0
 26  9  1  6  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 27  2  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 25 28  1  0  0  0  0
 25 32  2  0  0  0  0
 26 29  1  0  0  0  0
 26 34  1  0  0  0  0
 28 33  2  0  0  0  0
 29 35  1  0  0  0  0
 30 37  1  0  0  0  0
 31 38  2  0  0  0  0
 32 36  1  0  0  0  0
 33 39  1  0  0  0  0
 35 41  2  0  0  0  0
 35 42  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0087412

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1

> <INCHI_KEY>
ZEXLJFNSKAHNFH-SYKYGTKKSA-N

> <FORMULA>
C34H38N6O5

> <MOLECULAR_WEIGHT>
610.7027

> <EXACT_MASS>
610.290368356

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
65.33747378233285

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-(1H-indol-3-yl)propanamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.90198075011755

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.275525219676346

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.51039149969715

> <JCHEM_PKA_STRONGEST_BASIC>
7.719932883607533

> <JCHEM_POLAR_SURFACE_AREA>
183.64000000000001

> <JCHEM_REFRACTIVITY>
168.8251999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-(1H-indol-3-yl)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      30.359 -17.357   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      29.129 -15.658   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      32.966 -22.259   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      38.515 -22.453   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      26.835  -6.318   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      31.441 -14.328   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      32.894 -18.186   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      27.593 -12.988   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      34.951 -20.478   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      30.430 -23.909   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0      37.965 -19.843   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      32.344 -15.576   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.809 -15.102   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      33.812 -13.562   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.348 -13.084   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      31.866 -17.039   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      29.901 -14.326   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      29.133 -12.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      32.416 -19.649   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      30.909 -19.967   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.906 -11.658   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      33.444 -20.796   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      30.430 -21.431   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      29.138 -10.323   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.973 -21.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      35.980 -21.624   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.329 -22.670   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.973 -23.440   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.501 -23.088   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.910  -8.991   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      27.598 -10.321   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.640 -21.130   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      27.640 -24.210   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      37.487 -21.307   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.530 -24.234   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.306 -21.900   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.143  -7.656   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.830  -8.986   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      26.306 -23.440   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.603  -7.653   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      38.036 -23.917   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.051 -25.698   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      39.065 -25.063   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      37.080 -26.845   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      38.587 -26.527   0.000  0.00  0.00           C+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   22                                                            
CONECT    4   34                                                            
CONECT    5   40                                                            
CONECT    6   12   15   17                                                  
CONECT    7   16   19                                                       
CONECT    8   18                                                            
CONECT    9   22   26                                                       
CONECT   10   27   28                                                       
CONECT   11   34                                                            
CONECT   12    6   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    6   14                                                       
CONECT   16    1    7   12                                                  
CONECT   17    2    6   18                                                  
CONECT   18    8   17   21                                                  
CONECT   19    7   20   22                                                  
CONECT   20   19   23                                                       
CONECT   21   18   24                                                       
CONECT   22    3    9   19                                                  
CONECT   23   20   25   27                                                  
CONECT   24   21   30   31                                                  
CONECT   25   23   28   32                                                  
CONECT   26    9   29   34                                                  
CONECT   27   10   23                                                       
CONECT   28   10   25   33                                                  
CONECT   29   26   35                                                       
CONECT   30   24   37                                                       
CONECT   31   24   38                                                       
CONECT   32   25   36                                                       
CONECT   33   28   39                                                       
CONECT   34    4   11   26                                                  
CONECT   35   29   41   42                                                  
CONECT   36   32   39                                                       
CONECT   37   30   40                                                       
CONECT   38   31   40                                                       
CONECT   39   33   36                                                       
CONECT   40    5   37   38                                                  
CONECT   41   35   43                                                       
CONECT   42   35   44                                                       
CONECT   43   41   45                                                       
CONECT   44   42   45                                                       
CONECT   45   43   44                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

View in JSmol

Synonyms

Value	Source
Endomorphin 1	HMDB
H-Tyr-pro-TRP-phe-NH2	HMDB
(DMT1)Endomorphin-1	HMDB
Tyr-pro-TRP-phe-NH2	HMDB
Tyrosyl-prolyl-tryptophyl-phenylalaninamide	HMDB
(2S)-2-({[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-N-[(1S)-1-(C-hydroxycarbonimidoyl)-2-phenylethyl]-3-(1H-indol-3-yl)propanimidate	HMDB
Endomorphin-1	MeSH

Chemical Formula

C₃₄H₃₈N₆O₅

Average Mass

610.7027 Da

Monoisotopic Mass

610.29037 Da

IUPAC Name

(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-(1H-indol-3-yl)propanamide

Traditional Name

(2S)-2-{[(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-carbamoyl-2-phenylethyl]-3-(1H-indol-3-yl)propanamide

CAS Registry Number

Not Available

SMILES

N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(N)=O

InChI Identifier

InChI=1S/C34H38N6O5/c35-26(17-22-12-14-24(41)15-13-22)34(45)40-16-6-11-30(40)33(44)39-29(19-23-20-37-27-10-5-4-9-25(23)27)32(43)38-28(31(36)42)18-21-7-2-1-3-8-21/h1-5,7-10,12-15,20,26,28-30,37,41H,6,11,16-19,35H2,(H2,36,42)(H,38,43)(H,39,44)/t26-,28-,29-,30-/m0/s1

InChI Key

ZEXLJFNSKAHNFH-SYKYGTKKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Phenylalanine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Fatty amide
Substituted pyrrole
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Heteroaromatic compound
Primary carboxylic acid amide
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Primary amine
Organic oxide
Amine
Hydrocarbon derivative
Carbonyl group
Primary aliphatic amine
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	1.9	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.51	ChemAxon
pKa (Strongest Basic)	7.72	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.64 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	168.83 m³·mol⁻¹	ChemAxon
Polarizability	65.34 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0005773

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023763

KNApSAcK ID

Not Available

Chemspider ID

4470614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Endomorphin-1

METLIN ID

Not Available

PubChem Compound

5311080

PDB ID

Not Available

ChEBI ID

239449

Good Scents ID

Not Available

References

General References

Irnaten M, Aicher SA, Wang J, Venkatesan P, Evans C, Baxi S, Mendelowitz D: Mu-opioid receptors are located postsynaptically and endomorphin-1 inhibits voltage-gated calcium currents in premotor cardiac parasympathetic neurons in the rat nucleus ambiguus. Neuroscience. 2003;116(2):573-82. doi: 10.1016/s0306-4522(02)00657-7. [PubMed:12559112 ]
Whitten RD, Martin-Schild S, Zadina JE, Albers HE: Endomorphin1-like immunoreactivity in the limbic system of Syrian hamsters (Mesocricetus auratus). Brain Res Bull. 2001 Dec;56(6):563-7. doi: 10.1016/s0361-9230(01)00644-x. [PubMed:11786242 ]
Feng Y, Zhao QY, Chen Q, Wang R: Vasorelaxant responses to endomorphin1[psi] and endomorphin2[psi], analogues of endomorphins, in rat aorta rings. Pharmazie. 2005 Nov;60(11):851-5. [PubMed:16320949 ]

Showing NP-Card for Endomorphin-1 (NP0087412)

MOL for NP0087412 (Endomorphin-1)

3D MOL for NP0087412 (Endomorphin-1)

3D SDF for NP0087412 (Endomorphin-1)

3D-SDF for NP0087412 (Endomorphin-1)

PDB for NP0087412 (Endomorphin-1)

3D PDB for NP0087412 (Endomorphin-1)

SMILES for NP0087412 (Endomorphin-1)

INCHI for NP0087412 (Endomorphin-1)

Structure for NP0087412 (Endomorphin-1)

3D Structure for NP0087412 (Endomorphin-1)