NP-MRD: Showing NP-Card for Somatostatin (NP0339180)

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Record Information

Version

2.0

Created at

2024-09-11 20:11:04 UTC

Updated at

2024-09-11 20:11:05 UTC

NP-MRD ID

NP0339180

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Somatostatin

Description

Somatostatin belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Somatostatin is a very strong basic compound (based on its pKa). In humans, somatostatin is involved in pancreas function - delta cell. Somatostatin was first documented in 1982 (PMID: 6126875). Somatostatin is a peptide hormone that regulates the endocrine system and affects neurotransmission and cell proliferation via interaction with G protein-coupled somatostatin receptors and inhibition of the release of numerous secondary hormones (PMID: 20472043) (PMID: 6142531).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016492D          

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M  END


  Mrv1652303102016492D          

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M  END
> <DATABASE_ID>
NP0339180

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N

> <INCHI_IDENTIFIER>
InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1

> <INCHI_KEY>
KTEPWBJBSMMZIC-LJTSQLRWSA-N

> <FORMULA>
C77H106N18O19S2

> <MOLECULAR_WEIGHT>
1651.905

> <EXACT_MASS>
1650.73230468

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
222

> <JCHEM_AVERAGE_POLARIZABILITY>
168.82193981102392

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid

> <ALOGPS_LOGP>
-1.81

> <JCHEM_LOGP>
-7.944072403972267

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.455930509384988

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0124599583263905

> <JCHEM_PKA_STRONGEST_BASIC>
10.469825208737547

> <JCHEM_POLAR_SURFACE_AREA>
613.2299999999999

> <JCHEM_REFRACTIVITY>
425.01500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0       4.444 -15.999   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.982 -16.063   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.807 -14.762   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       6.696 -17.427   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.872 -18.728   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       8.235 -17.491   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       9.060 -16.191   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.599 -16.255   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.313 -17.619   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      11.423 -14.954   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      12.962 -15.018   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.149 -13.489   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0      13.579 -12.011   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      14.241 -10.620   0.000  0.00  0.00           S+0
HETATM   15  C   UNK     0      15.118  -9.353   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.186  -8.244   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.418  -7.321   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      18.782  -6.606   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      20.244  -6.121   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      19.877  -4.625   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      21.764  -5.875   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.642  -4.340   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.911  -3.467   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      23.304  -5.877   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      24.824  -6.126   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      25.194  -4.631   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      26.284  -6.615   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      27.647  -7.333   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      28.877  -8.259   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      29.900  -7.108   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      29.942  -9.371   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.136  -8.399   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      32.576  -8.946   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      33.770  -7.974   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.209  -8.522   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      35.454 -10.042   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.260 -11.015   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      32.821 -10.467   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      30.816 -10.640   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      31.474 -12.032   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.915 -11.487   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      31.901 -13.511   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      32.085 -15.040   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      32.021 -16.579   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      33.549 -16.767   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      31.711 -18.088   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.190 -18.518   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      33.557 -20.014   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      35.035 -20.444   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      35.402 -21.939   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      36.881 -22.370   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      31.163 -19.527   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      30.392 -20.860   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.658 -21.736   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      29.416 -22.051   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      30.526 -23.120   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      32.005 -22.693   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      32.530 -21.245   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      34.069 -21.296   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      34.496 -22.776   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      35.881 -23.449   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      35.991 -24.985   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      34.715 -25.848   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.330 -25.175   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      33.220 -23.639   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      28.262 -23.071   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      26.960 -23.893   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      27.674 -25.257   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      25.542 -24.495   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      26.028 -25.956   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      25.006 -27.108   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      25.492 -28.569   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      24.469 -29.720   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      22.960 -29.410   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      22.474 -27.949   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      23.497 -26.798   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      24.047 -24.862   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      22.511 -24.984   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      22.510 -26.524   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      20.977 -24.858   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      20.728 -26.378   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      19.287 -26.922   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      19.038 -28.442   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      17.598 -28.986   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      16.406 -28.011   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      16.655 -26.491   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      18.095 -25.947   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      19.482 -24.487   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      18.066 -23.882   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      17.348 -25.245   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      16.765 -23.058   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      15.838 -24.288   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      14.310 -24.100   0.000  0.00  0.00           C+0
HETATM   94  N   UNK     0      13.708 -22.683   0.000  0.00  0.00           N+0
HETATM   95  O   UNK     0      13.383 -25.330   0.000  0.00  0.00           O+0
HETATM   96  N   UNK     0      15.614 -22.035   0.000  0.00  0.00           N+0
HETATM   97  C   UNK     0      14.641 -20.841   0.000  0.00  0.00           C+0
HETATM   98  O   UNK     0      13.373 -21.714   0.000  0.00  0.00           O+0
HETATM   99  C   UNK     0      13.873 -19.506   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      12.481 -20.165   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      11.214 -19.288   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0       9.822 -19.947   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0       8.556 -19.071   0.000  0.00  0.00           C+0
HETATM  104  N   UNK     0       7.164 -19.729   0.000  0.00  0.00           N+0
HETATM  105  N   UNK     0      13.328 -18.066   0.000  0.00  0.00           N+0
HETATM  106  C   UNK     0      13.022 -16.557   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0      11.493 -16.740   0.000  0.00  0.00           O+0
HETATM  108  C   UNK     0      33.410 -13.205   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0      33.900 -11.745   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0      34.430 -14.359   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0      26.890  -5.199   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      25.966  -3.967   0.000  0.00  0.00           C+0
HETATM  113  O   UNK     0      28.419  -5.015   0.000  0.00  0.00           O+0
HETATM  114  C   UNK     0      16.596  -6.018   0.000  0.00  0.00           C+0
HETATM  115  O   UNK     0      17.314  -4.655   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      15.058  -6.078   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12  106                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18  114                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28  111                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   33   37                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  108                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   46   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   66                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   65                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   57   60   64                                                  
CONECT   66   55   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   77                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   71   75                                                       
CONECT   77   69   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78   81   88                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   82   86                                                       
CONECT   88   80   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92   96                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   91   97                                                       
CONECT   97   96   98   99                                                  
CONECT   98   97                                                            
CONECT   99   97  100  105                                                  
CONECT  100   99  101                                                       
CONECT  101  100  102                                                       
CONECT  102  101  103                                                       
CONECT  103  102  104                                                       
CONECT  104  103                                                            
CONECT  105   99  106                                                       
CONECT  106   11  105  107                                                  
CONECT  107  106                                                            
CONECT  108   42  109  110                                                  
CONECT  109  108                                                            
CONECT  110  108                                                            
CONECT  111   27  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111                                                            
CONECT  114   17  115  116                                                  
CONECT  115  114                                                            
CONECT  116  114                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  242    0
END

View in JSmol

Synonyms

Value	Source
Growth hormone-inhibiting hormone (ghih)	HMDB
Somatotropin release-inhibiting factor (srif)	HMDB
Somatotropin release-inhibiting hormone	HMDB
(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-38-[(2-{[(2R)-2-amino-1-hydroxypropylidene]amino}-1-hydroxyethylidene)amino]-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-7,10,13,16,19,22,25,28,31,34,37-undecahydroxy-32-[(C-hydroxycarbonimidoyl)methyl]-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriaconta-6,9,12,15,18,21,24,27,30,33,36-undecaene-5-carboxylate	Generator

Chemical Formula

C₇₇H₁₀₆N₁₈O₁₉S₂

Average Mass

1651.9050 Da

Monoisotopic Mass

1650.73230 Da

IUPAC Name

(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-[(1H-indol-3-yl)methyl]-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid

Traditional Name

(5S,8R,14R,17R,20R,23R,26R,29R,32R,35R)-20,35-bis(4-aminobutyl)-38-{2-[(2R)-2-aminopropanamido]acetamido}-14,26,29-tribenzyl-32-(carbamoylmethyl)-11-(1-hydroxyethyl)-17-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-23-(1H-indol-3-ylmethyl)-7,10,13,16,19,22,25,28,31,34,37-undecaoxo-1,2-dithia-6,9,12,15,18,21,24,27,30,33,36-undecaazacyclononatriacontane-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H](O)[C@H]1NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC(=O)C(CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)C(NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)C(C)O)C(O)=O)NC(=O)CNC(=O)[C@@H](C)N

InChI Identifier

InChI=1S/C77H106N18O19S2/c1-42(80)65(101)83-39-62(100)84-60-41-116-115-32-29-53(77(113)114)87-73(109)59(40-96)93-76(112)64(44(3)98)95-72(108)56(35-47-23-11-6-12-24-47)92-75(111)63(43(2)97)94-67(103)52(28-16-18-31-79)85-70(106)57(36-48-38-82-50-26-14-13-25-49(48)50)90-69(105)55(34-46-21-9-5-10-22-46)88-68(104)54(33-45-19-7-4-8-20-45)89-71(107)58(37-61(81)99)91-66(102)51(86-74(60)110)27-15-17-30-78/h4-14,19-26,38,42-44,51-60,63-64,82,96-98H,15-18,27-37,39-41,78-80H2,1-3H3,(H2,81,99)(H,83,101)(H,84,100)(H,85,106)(H,86,110)(H,87,109)(H,88,104)(H,89,107)(H,90,105)(H,91,102)(H,92,111)(H,93,112)(H,94,103)(H,95,108)(H,113,114)/t42-,43+,44?,51-,52-,53+,54-,55-,56-,57-,58-,59-,60?,63-,64?/m1/s1

InChI Key

KTEPWBJBSMMZIC-LJTSQLRWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alanine or derivatives
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary alcohol
Primary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Lactam
Amino acid
Organic disulfide
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Amine
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	-1.8	ALOGPS
logP	-7.9	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.01	ChemAxon
pKa (Strongest Basic)	10.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	613.23 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	425.02 m³·mol⁻¹	ChemAxon
Polarizability	168.82 Å³	ChemAxon
Number of Rings	6	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

HMDB0013072

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029283

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Somatostatin

METLIN ID

Not Available

PubChem Compound

53481605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu Y, Lu D, Zhang Y, Li S, Liu X, Lin H: The evolution of somatostatin in vertebrates. Gene. 2010 Sep 1;463(1-2):21-8. doi: 10.1016/j.gene.2010.04.016. Epub 2010 May 21. [PubMed:20472043 ]
Shen LP, Pictet RL, Rutter WJ: Human somatostatin I: sequence of the cDNA. Proc Natl Acad Sci U S A. 1982 Aug;79(15):4575-9. doi: 10.1073/pnas.79.15.4575. [PubMed:6126875 ]
Shen LP, Rutter WJ: Sequence of the human somatostatin I gene. Science. 1984 Apr 13;224(4645):168-71. doi: 10.1126/science.6142531. [PubMed:6142531 ]

Showing NP-Card for Somatostatin (NP0339180)

MOL for NP0339180 (Somatostatin)

3D MOL for NP0339180 (Somatostatin)

3D SDF for NP0339180 (Somatostatin)

3D-SDF for NP0339180 (Somatostatin)

PDB for NP0339180 (Somatostatin)

3D PDB for NP0339180 (Somatostatin)

SMILES for NP0339180 (Somatostatin)

INCHI for NP0339180 (Somatostatin)

Structure for NP0339180 (Somatostatin)

3D Structure for NP0339180 (Somatostatin)