NP-MRD: Showing NP-Card for Somatostatin fragment 3-14 (NP0339179)

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Record Information

Version

2.0

Created at

2024-09-11 20:10:22 UTC

Updated at

2024-09-11 20:10:22 UTC

NP-MRD ID

NP0339179

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Somatostatin fragment 3-14

Description

Somatostatin fragment 3-14 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Somatostatin fragment 3-14 is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652303102016492D          

107112  0  0  1  0            999 V2000
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    6.3884   -9.7184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652303102016492D          

107112  0  0  1  0            999 V2000
    4.4405  -12.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0339179

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1NC(=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@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1

> <INCHI_KEY>
TZTLCJNYBHBVBN-DZCACUQDSA-N

> <FORMULA>
C72H98N16O17S2

> <MOLECULAR_WEIGHT>
1523.776

> <EXACT_MASS>
1522.67372717

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
205

> <JCHEM_AVERAGE_POLARIZABILITY>
156.03526716723695

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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>
-1.75

> <JCHEM_LOGP>
-6.29942946081659

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.466412480404921

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.046990995297045

> <JCHEM_PKA_STRONGEST_BASIC>
10.46995397828448

> <JCHEM_POLAR_SURFACE_AREA>
555.0299999999999

> <JCHEM_REFRACTIVITY>
394.91410000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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       8.289 -23.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.112 -22.478   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       8.396 -21.115   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.651 -22.540   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.836 -21.012   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.265 -19.532   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.825 -18.986   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.925 -18.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.591 -17.371   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.591 -15.831   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.258 -15.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.258 -13.521   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.924 -12.751   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0      12.800 -16.874   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      13.867 -15.763   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.845 -14.610   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      15.098 -14.838   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.275 -13.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.736 -13.598   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.882 -14.880   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.399 -14.463   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      10.337 -12.924   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.152 -11.941   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.411 -10.423   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.856  -9.888   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.041 -10.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.781 -12.390   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      16.461 -14.122   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      17.922 -13.635   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.554 -12.139   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      19.442 -13.388   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.318 -11.853   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.586 -10.978   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.462  -9.443   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.729  -8.568   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.120  -9.228   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      23.244 -10.763   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.977 -11.638   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      20.982 -13.388   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      22.502 -13.635   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      22.871 -12.139   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      23.963 -14.122   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.567 -12.705   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.095 -12.520   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      26.699 -11.103   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      28.228 -10.917   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      29.153 -12.149   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.549 -13.565   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      27.021 -13.751   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      25.327 -14.838   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      26.558 -15.763   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      27.579 -14.610   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      27.624 -16.874   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      28.817 -15.900   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      30.257 -16.446   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      30.504 -17.966   0.000  0.00  0.00           N+0
HETATM   57  O   UNK     0      31.450 -15.472   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      28.499 -18.141   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      29.160 -19.532   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      30.599 -18.986   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      29.588 -21.012   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      31.097 -20.704   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      32.118 -21.856   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      33.627 -21.548   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      34.648 -22.701   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      36.157 -22.393   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0      29.774 -22.540   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0      29.712 -24.079   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      31.240 -24.265   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      29.404 -25.588   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      30.883 -26.016   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      28.857 -27.028   0.000  0.00  0.00           C+0
HETATM   73  S   UNK     0      28.087 -28.362   0.000  0.00  0.00           S+0
HETATM   74  S   UNK     0      27.114 -29.554   0.000  0.00  0.00           S+0
HETATM   75  C   UNK     0      25.961 -30.576   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      24.659 -31.399   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      23.242 -32.002   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      21.747 -32.371   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      20.212 -32.495   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      20.212 -34.035   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      18.677 -32.371   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      18.430 -33.891   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      16.990 -34.437   0.000  0.00  0.00           O+0
HETATM   84  N   UNK     0      17.182 -32.003   0.000  0.00  0.00           N+0
HETATM   85  C   UNK     0      15.765 -31.399   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      15.049 -32.762   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      14.463 -30.576   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      13.311 -29.554   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      12.337 -28.362   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0      11.070 -29.236   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      11.567 -27.028   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      10.176 -27.688   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       8.908 -26.813   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       7.517 -27.473   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       6.249 -26.599   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       6.373 -25.064   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       7.765 -24.403   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       9.032 -25.278   0.000  0.00  0.00           C+0
HETATM   99  N   UNK     0      11.021 -25.588   0.000  0.00  0.00           N+0
HETATM  100  C   UNK     0      10.713 -24.079   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       9.184 -24.265   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0      13.538 -31.807   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      14.142 -33.224   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      12.010 -31.621   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      23.730 -33.463   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      22.709 -34.616   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      25.239 -33.771   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5  100                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
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   19   22   26                                                  
CONECT   28   17   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   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   44   48                                                       
CONECT   50   42   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   53   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   61   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78  105                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   81   85                                                       
CONECT   85   84   86   87                                                  
CONECT   86   85                                                            
CONECT   87   85   88  102                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   92   99                                                  
CONECT   92   91   93                                                       
CONECT   93   92   94   98                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98                                                       
CONECT   98   93   97                                                       
CONECT   99   91  100                                                       
CONECT  100    4   99  101                                                  
CONECT  101  100                                                            
CONECT  102   87  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102                                                            
CONECT  105   77  106  107                                                  
CONECT  106  105                                                            
CONECT  107  105                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  224    0
END

View in JSmol

Synonyms

Value	Source
Cys-lys-asn-phe-phe-TRP-lys-THR-phe-THR-ser-cys	HMDB
(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-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]-17-(1-hydroxyethyl)-11-[(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

C₇₂H₉₈N₁₆O₁₇S₂

Average Mass

1523.7760 Da

Monoisotopic Mass

1522.67373 Da

IUPAC Name

(5S,8R,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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,11R,14R,20R,23R,26R,29R,32R,35R,38R)-38-amino-20,35-bis(4-aminobutyl)-14,26,29-tribenzyl-32-(carbamoylmethyl)-17-(1-hydroxyethyl)-11-[(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

CC(O)C1NC(=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@@H](N)CSSCC[C@H](NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)[C@@H](CC2=CC=CC=C2)NC1=O)[C@H](C)O)C(O)=O

InChI Identifier

InChI=1S/C72H98N16O17S2/c1-40(90)59-70(102)85-54(34-44-22-10-5-11-23-44)68(100)88-60(41(2)91)71(103)86-57(38-89)69(101)80-51(72(104)105)28-31-106-107-39-47(75)61(93)78-49(26-14-16-29-73)62(94)84-56(36-58(76)92)67(99)82-52(32-42-18-6-3-7-19-42)64(96)81-53(33-43-20-8-4-9-21-43)65(97)83-55(35-45-37-77-48-25-13-12-24-46(45)48)66(98)79-50(63(95)87-59)27-15-17-30-74/h3-13,18-25,37,40-41,47,49-57,59-60,77,89-91H,14-17,26-36,38-39,73-75H2,1-2H3,(H2,76,92)(H,78,93)(H,79,98)(H,80,101)(H,81,96)(H,82,99)(H,83,97)(H,84,94)(H,85,102)(H,86,103)(H,87,95)(H,88,100)(H,104,105)/t40?,41-,47-,49+,50+,51-,52+,53+,54+,55+,56+,57+,59?,60+/m0/s1

InChI Key

TZTLCJNYBHBVBN-DZCACUQDSA-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
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
3-alkylindole
Indole or derivatives
Indole
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Organic disulfide
Primary carboxylic acid amide
Amino acid
Lactam
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Primary amine
Amine
Organic oxygen compound
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Organooxygen compound
Primary aliphatic amine
Organopnictogen compound
Organonitrogen 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	-1.8	ALOGPS
logP	-6.3	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	10.47	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	555.03 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	394.91 m³·mol⁻¹	ChemAxon
Polarizability	156.04 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

HMDB0013071

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB029282

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53481604

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Somatostatin fragment 3-14 (NP0339179)

MOL for NP0339179 (Somatostatin fragment 3-14)

3D MOL for NP0339179 (Somatostatin fragment 3-14)

3D SDF for NP0339179 (Somatostatin fragment 3-14)

3D-SDF for NP0339179 (Somatostatin fragment 3-14)

PDB for NP0339179 (Somatostatin fragment 3-14)

3D PDB for NP0339179 (Somatostatin fragment 3-14)

SMILES for NP0339179 (Somatostatin fragment 3-14)

INCHI for NP0339179 (Somatostatin fragment 3-14)

Structure for NP0339179 (Somatostatin fragment 3-14)

3D Structure for NP0339179 (Somatostatin fragment 3-14)