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Showing NP-Card for Kapporphin (NP0339638)

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Record Information
Version2.0
Created at2024-09-11 22:49:35 UTC
Updated at2024-09-11 22:49:35 UTC
NP-MRD IDNP0339638
Secondary Accession NumbersNone
Natural Product Identification
Common NameKapporphin
Description Kapporphin was first documented in 1987 (PMID: 3128436). Based on a literature review a small amount of articles have been published on Kapporphin (PMID: 1973313) (PMID: 2500779).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339638 (Kapporphin)


  Mrv2104 05272301212D          

 38 39  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
Download

3D MOL for NP0339638 (Kapporphin)

Download
3D SDF for NP0339638 (Kapporphin)

  Mrv2104 05272301212D          

 38 39  0  0  0  0            999 V2000
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C25H31N5O8/c26-18(10-16-6-8-17(32)9-7-16)23(36)30-20(14-31)25(38)29-19(11-15-4-2-1-3-5-15)24(37)28-12-21(33)27-13-22(34)35/h1-9,18-20,31-32H,10-14,26H2,(H,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)

> <INCHI_KEY>
KBVXTGMSVOGSFI-UHFFFAOYNA-N

> <FORMULA>
C25H31N5O8

> <MOLECULAR_WEIGHT>
529.55

> <EXACT_MASS>
529.217262978

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.38980384055552

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid

> <JCHEM_LOGP>
-4.167920224691124

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.508648144973266

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3459153447988292

> <JCHEM_PKA_STRONGEST_BASIC>
7.726945473950892

> <JCHEM_POLAR_SURFACE_AREA>
220.17999999999998

> <JCHEM_REFRACTIVITY>
133.4617

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339638 (Kapporphin)
Download
PDB for NP0339638 (Kapporphin)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  N   UNK     0       0.000  -9.240   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -6.668  -8.470   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003  -8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      10.669 -10.780   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337 -10.780   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      14.670 -11.550   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.672 -10.780   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      17.338 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9    4                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28   20   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   78    0
END

Download
3D PDB for NP0339638 (Kapporphin)
Download
SMILES for NP0339638 (Kapporphin)
NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCC(O)=O
Download
INCHI for NP0339638 (Kapporphin)
InChI=1/C25H31N5O8/c26-18(10-16-6-8-17(32)9-7-16)23(36)30-20(14-31)25(38)29-19(11-15-4-2-1-3-5-15)24(37)28-12-21(33)27-13-22(34)35/h1-9,18-20,31-32H,10-14,26H2,(H,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)
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View in JSmol
SynonymsNot Available
Chemical FormulaC25H31N5O8
Average Mass529.5500 Da
Monoisotopic Mass529.21726 Da
IUPAC Name2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid
Traditional Name[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido}-3-phenylpropanamido)acetamido]acetic acid
CAS Registry NumberNot Available
SMILES
NC(CC1=CC=C(O)C=C1)C(=O)NC(CO)C(=O)NC(CC1=CC=CC=C1)C(=O)NCC(=O)NCC(O)=O
InChI Identifier
InChI=1/C25H31N5O8/c26-18(10-16-6-8-17(32)9-7-16)23(36)30-20(14-31)25(38)29-19(11-15-4-2-1-3-5-15)24(37)28-12-21(33)27-13-22(34)35/h1-9,18-20,31-32H,10-14,26H2,(H,27,33)(H,28,37)(H,29,38)(H,30,36)(H,34,35)
InChI KeyKBVXTGMSVOGSFI-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-4.2ChemAxon
pKa (Strongest Acidic)3.35ChemAxon
pKa (Strongest Basic)7.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area220.18 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity133.46 m³·mol⁻¹ChemAxon
Polarizability53.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shestak KI, Sergeeva MG, Zaitsev SV, Kharchenko EP, Varfolomeev SD, Kalikhevich VN, Ardemasova ZA: [Analysis of new opiate-like peptides using a radioreceptor method]. Ukr Biokhim Zh (1978). 1990 Mar-Apr;62(2):23-9. [PubMed:1973313  ] 
  2. Kharchenko EP, Kalikhevich VN, Sokolova TV, Shestak KI, Ardemasova ZA: [Highly active analogs of opiate-like peptides historphin and kapporphin]. Vopr Med Khim. 1989 Mar-Apr;35(2):106-9. [PubMed:2500779  ] 
  3. Kharchenko EP, Kalikhevich VN, Shestak KI, Sokolova TV: [Kapporphin--a new opiate peptide from the immunoglobulin kappa chain]. Dokl Akad Nauk SSSR. 1987;297(3):740-3. [PubMed:3128436  ]