NP-MRD: Showing NP-Card for Cyclolinopeptide G (NP0048531)

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Record Information

Version

2.0

Created at

2022-03-17 20:57:55 UTC

Updated at

2022-03-17 20:57:55 UTC

NP-MRD ID

NP0048531

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclolinopeptide G

Description

Cyclolinopeptide G 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. Cyclolinopeptide G is a very weakly acidic compound (based on its pKa). Outside of the human body, Cyclolinopeptide G has been detected, but not quantified in, a few different foods, such as fats and oils, flaxseeds, and tea. This could make cyclolinopeptide g a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 01081310062D          

 77 82  0  0  0  0            999 V2000
    5.0273   10.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   10.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    9.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3128    8.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    7.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   12.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   12.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6248   11.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698   12.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    7.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2119    6.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0685    5.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    4.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.9251    2.2739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6395    5.9864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7116    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2332    5.1982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.0697    7.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1694   10.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9264    3.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0790    8.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 74  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END


  Mrv0541 01081310062D          

 77 82  0  0  0  0            999 V2000
    5.0273   10.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0273   10.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3129    9.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3128    8.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984    7.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5984   10.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   12.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   12.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   11.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0727   11.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3698   12.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5628   12.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2119    7.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2119    6.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.9864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4974    5.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7829    4.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0685    5.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540    4.7489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6395    5.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7829    3.9239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 23 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 17 37  2  0  0  0  0
 16 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 16 43  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  1  1  0  0  0
 56 57  1  0  0  0  0
 58 57  2  0  0  0  0
 57 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 58 62  1  0  0  0  0
 51 63  1  1  0  0  0
 54 44  1  0  0  0  0
 63 64  1  0  0  0  0
 68 64  2  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 67 68  1  0  0  0  0
 65 69  2  0  0  0  0
 19 70  1  1  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 47 74  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048531

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?,77?/m0/s1

> <INCHI_KEY>
MGTCVHJATWUGDT-VAFFMOIVSA-N

> <FORMULA>
C56H75N9O10S2

> <MOLECULAR_WEIGHT>
1098.379

> <EXACT_MASS>
1097.507831045

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
116.38078498522619

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
0.18632956033333237

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.815684155752121

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.395594794325683

> <JCHEM_POLAR_SURFACE_AREA>
273.93999999999994

> <JCHEM_REFRACTIVITY>
295.9727999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-JAN-13         0                                  
HETATM    1  O   UNK     0       9.384  20.410   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.384  18.871   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.051  18.101   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.051  16.561   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       6.717  15.790   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.717  14.251   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.717  20.411   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.963  21.316   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.487  22.780   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       5.947  22.780   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.471  21.316   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.469  20.996   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.500  22.140   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.024  23.605   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.517  23.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.462  13.485   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.462  11.945   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.128  11.175   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.128   9.635   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.795   8.865   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.461   9.635   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.127   8.865   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.794   9.635   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.795   7.325   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.127   7.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.794   6.555   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       6.794   5.015   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       5.460   4.245   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.127   4.245   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.794  11.175   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.524   7.297   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.062   7.377   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.460   8.865   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.169   9.703   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.972   8.734   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.088  11.241   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      14.796  11.175   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.796  14.255   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.129  13.485   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      17.463  14.255   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0      18.797  13.485   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      17.463  15.795   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      12.128  14.255   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       2.716  11.940   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       5.380  12.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.128  15.795   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.795  16.565   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.462  16.565   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      10.718  18.101   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       6.717  18.871   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.383  16.560   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.050  15.790   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.050  14.250   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.716  13.480   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.383  13.480   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.382  14.250   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.049  13.480   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.049  11.940   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.285  14.251   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.619  13.480   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.619  11.941   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.285  11.170   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.383  18.100   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.050  18.870   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.716  21.180   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.382  20.410   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.382  18.870   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.716  18.100   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.050  20.410   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      13.462   8.865   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.462   7.325   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.796   6.555   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      12.128   6.555   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.481  15.762   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       8.161  15.395   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       9.898  14.279   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.823  13.177   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   49                                                  
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5                                                            
CONECT    7    8   11   50                                                  
CONECT    8    7   12    9                                                  
CONECT    9   10    8   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    8   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15    9   14                                                       
CONECT   16   17   38   43                                                  
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   70                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   33   30                                                  
CONECT   24   20                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   23                                                            
CONECT   31   32   35                                                       
CONECT   32   31   33                                                       
CONECT   33   23   32   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   31                                                       
CONECT   36   34   44   45                                                  
CONECT   37   17                                                            
CONECT   38   16   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   16   46                                                       
CONECT   44   36   54                                                       
CONECT   45   36                                                            
CONECT   46   43   47   48                                                  
CONECT   47   46   49   74                                                  
CONECT   48   46                                                            
CONECT   49    2   47                                                       
CONECT   50    3    7                                                       
CONECT   51    5   52   63                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53   56   44                                                  
CONECT   55   53                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57   62                                                       
CONECT   59   57   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   58                                                       
CONECT   63   51   64                                                       
CONECT   64   63   68   69                                                  
CONECT   65   66   69                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   64   67                                                       
CONECT   69   64   65                                                       
CONECT   70   19   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   47   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  164    0
END

View in JSmol

Synonyms

Value	Source
(3S,6S,9S,12S,15S,18S,21S,26AS)-3,6-dibenzyl-12-(butan-2-yl)-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one	Generator

Chemical Formula

C₅₆H₇₅N₉O₁₀S₂

Average Mass

1098.3790 Da

Monoisotopic Mass

1097.50783 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-12-(butan-2-yl)-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

Traditional Name

(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-12-(sec-butyl)-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

CAS Registry Number

351417-16-8

SMILES

CCC(C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC1=O

InChI Identifier

InChI=1S/C56H75N9O10S2/c1-7-35(4)48-55(72)58-41(24-27-76(5)74)49(66)60-43(29-34(2)3)50(67)59-42(25-28-77(6)75)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?,77?/m0/s1

InChI Key

MGTCVHJATWUGDT-VAFFMOIVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Linum usitatissimum	FooDB	KNAPSACK

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
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Sulfoxide
Azacycle
Organoheterocyclic compound
Sulfinyl compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
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	2.56	ALOGPS
logP	0.19	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	273.94 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	295.97 m³·mol⁻¹	ChemAxon
Polarizability	116.38 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

HMDB0036551

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015454

KNApSAcK ID

C00027044

Chemspider ID

4911169

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6398539

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

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Showing NP-Card for Cyclolinopeptide G (NP0048531)

MOL for NP0048531 (Cyclolinopeptide G)

3D MOL for NP0048531 (Cyclolinopeptide G)

3D SDF for NP0048531 (Cyclolinopeptide G)

3D-SDF for NP0048531 (Cyclolinopeptide G)

PDB for NP0048531 (Cyclolinopeptide G)

3D PDB for NP0048531 (Cyclolinopeptide G)

SMILES for NP0048531 (Cyclolinopeptide G)

INCHI for NP0048531 (Cyclolinopeptide G)

Structure for NP0048531 (Cyclolinopeptide G)

3D Structure for NP0048531 (Cyclolinopeptide G)