NP-MRD: Showing NP-Card for Cyclolinopeptide F (NP0048520)

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Record Information

Version

2.0

Created at

2022-03-17 20:57:45 UTC

Updated at

2022-03-17 20:57:45 UTC

NP-MRD ID

NP0048520

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cyclolinopeptide F

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 01081309052D          

 77 82  0  0  0  0            999 V2000
    5.3240   11.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   10.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    9.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    8.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   11.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   12.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   12.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3694   12.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   12.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   13.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8595   13.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    7.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5086    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    6.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    5.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.3652    5.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5299    5.9700    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.3664    7.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4661   11.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5086    5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2231    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 75  1  6  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
M  END


  Mrv0541 01081309052D          

 77 82  0  0  0  0            999 V2000
    5.3240   11.7059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3240   10.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6096   10.4685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6095    9.6435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    9.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951    8.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   11.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   12.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4826   12.9756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2277   12.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8595   13.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086    7.9957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5086    7.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    6.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7941    5.9332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0796    5.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652    5.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    5.5207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9362    5.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7941    4.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    9.2155    0.0000 C   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  0  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
 34 70  1  6  0  0  0
 19 71  1  1  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 72 74  1  0  0  0  0
 47 75  1  6  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048520

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1

> <INCHI_KEY>
OPPHXUQOVAMNAS-AEEQZTKLSA-N

> <FORMULA>
C55H73N9O10S2

> <MOLECULAR_WEIGHT>
1084.352

> <EXACT_MASS>
1083.492180981

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
114.45729343267703

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

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
-0.25823910466666666

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.809203598376302

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.38667198068983

> <JCHEM_POLAR_SURFACE_AREA>
273.93999999999994

> <JCHEM_REFRACTIVITY>
291.3717999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S,21S,26aS)-3,6-dibenzyl-9-(1H-indol-3-ylmethyl)-12-isopropyl-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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       9.938  21.851   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.938  20.311   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.605  19.541   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       8.604  18.001   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       7.271  17.231   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.271  15.691   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       7.271  21.851   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.517  22.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.041  24.221   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.501  24.221   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.025  22.757   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.023  22.436   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.053  23.581   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.577  25.045   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.071  25.365   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.016  14.925   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.016  13.385   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.682  12.615   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      12.682  11.075   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.349  10.305   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      10.015  11.075   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       8.681  10.305   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.348  11.075   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      11.349   8.765   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.681   8.765   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.348   7.995   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0       7.348   6.455   0.000  0.00  0.00           S+0
HETATM   28  O   UNK     0       6.014   5.685   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.681   5.685   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.348  12.615   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.078   8.737   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.615   8.818   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.014  10.305   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.722  11.144   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.526  10.175   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.642  12.682   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      15.350  12.615   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      15.350  15.695   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.683  14.925   0.000  0.00  0.00           C+0
HETATM   40  S   UNK     0      18.017  15.695   0.000  0.00  0.00           S+0
HETATM   41  C   UNK     0      19.351  14.925   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      18.017  17.235   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      12.682  15.695   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0       3.270  13.381   0.000  0.00  0.00           N+0
HETATM   45  O   UNK     0       5.933  13.521   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.682  17.235   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.349  18.005   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      14.016  18.005   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      11.272  19.541   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0       7.271  20.311   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.937  18.001   0.000  0.00  0.00           C+0
HETATM   52  N   UNK     0       4.603  17.231   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       4.603  15.691   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.270  14.921   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.937  14.921   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.936  15.691   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.602  14.921   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.602  13.381   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.731  15.691   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.065  14.921   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.065  13.381   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.731  12.611   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.937  19.541   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.603  20.311   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.270  22.621   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       1.936  21.851   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.936  20.311   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.270  19.541   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.603  21.851   0.000  0.00  0.00           C+0
HETATM   70  H   UNK     0       3.389  11.914   0.000  0.00  0.00           H+0
HETATM   71  C   UNK     0      14.016  10.305   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      14.016   8.765   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      15.350   7.995   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      12.682   7.995   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      10.035  17.202   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.715  16.835   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.452  15.720   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   71                                                  
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   70                                             
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   75                                                  
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   34                                                            
CONECT   71   19   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   47   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75                                                            
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-1,4,7,10,13,16,19-heptahydroxy-9-[(1H-indol-3-yl)methyl]-15,21-bis(2-methanesulphinylethyl)-18-(2-methylpropyl)-12-(propan-2-yl)-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

C₅₅H₇₃N₉O₁₀S₂

Average Mass

1084.3520 Da

Monoisotopic Mass

1083.49218 Da

IUPAC 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-(propan-2-yl)-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)-12-isopropyl-15,21-bis(2-methanesulfinylethyl)-18-(2-methylpropyl)-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

351417-15-7

SMILES

[H][C@@]12CCCN1C(=O)[C@H](CCS(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CNC3=CC=CC=C13)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC2=O)C(C)C

InChI Identifier

InChI=1S/C55H73N9O10S2/c1-33(2)28-42-49(66)58-41(24-27-76(6)74)55(72)64-25-15-22-46(64)53(70)62-44(30-36-18-11-8-12-19-36)51(68)60-43(29-35-16-9-7-10-17-35)50(67)61-45(31-37-32-56-39-21-14-13-20-38(37)39)52(69)63-47(34(3)4)54(71)57-40(48(65)59-42)23-26-75(5)73/h7-14,16-21,32-34,40-47,56H,15,22-31H2,1-6H3,(H,57,71)(H,58,66)(H,59,65)(H,60,68)(H,61,67)(H,62,70)(H,63,69)/t40-,41-,42-,43-,44-,45-,46-,47-,75?,76?/m0/s1

InChI Key

OPPHXUQOVAMNAS-AEEQZTKLSA-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	2.29	ALOGPS
logP	-0.26	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	11.39	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	15	ChemAxon
Refractivity	291.37 m³·mol⁻¹	ChemAxon
Polarizability	114.46 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

HMDB0036479

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015373

KNApSAcK ID

C00027043

Chemspider ID

4911168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6398538

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cyclolinopeptide F (NP0048520)

MOL for NP0048520 (Cyclolinopeptide F)

3D MOL for NP0048520 (Cyclolinopeptide F)

3D SDF for NP0048520 (Cyclolinopeptide F)

3D-SDF for NP0048520 (Cyclolinopeptide F)

PDB for NP0048520 (Cyclolinopeptide F)

3D PDB for NP0048520 (Cyclolinopeptide F)

SMILES for NP0048520 (Cyclolinopeptide F)

INCHI for NP0048520 (Cyclolinopeptide F)

Structure for NP0048520 (Cyclolinopeptide F)

3D Structure for NP0048520 (Cyclolinopeptide F)