NP-MRD: Showing NP-Card for Scytonemin A (NP0071828)

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Record Information

Version

2.0

Created at

2022-04-28 17:10:35 UTC

Updated at

2022-04-28 17:10:35 UTC

NP-MRD ID

NP0071828

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scytonemin A

Description

N-[(2R)-1-{[(2S,6S)-1-[(3R,4S,5S,12S,15S,16R,19R,20R,25S,31R,34S,37S,40S,41R,42R)-31-benzyl-37-[(2S)-butan-2-yl]-5,11,14,15,18,27,30,33,36,39,42-undecahydroxy-25-[(1S)-1-hydroxy-2-methylpropyl]-34-(2-hydroxyethyl)-12-(hydroxymethyl)-4,20,41-trimethyl-2,8,24-trioxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0³,⁷.0¹⁹,²³]Tritetraconta-10,13,17,26,29,32,35,38-octaen-16-yl]-6-hydroxy-7-phenylheptan-2-yl]oxy}-1-oxopropan-2-yl]ethanimidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Scytonemin A is found in Scytonema sp. Based on a literature review very few articles have been published on N-[(2R)-1-{[(2S,6S)-1-[(3R,4S,5S,12S,15S,16R,19R,20R,25S,31R,34S,37S,40S,41R,42R)-31-benzyl-37-[(2S)-butan-2-yl]-5,11,14,15,18,27,30,33,36,39,42-undecahydroxy-25-[(1S)-1-hydroxy-2-methylpropyl]-34-(2-hydroxyethyl)-12-(hydroxymethyl)-4,20,41-trimethyl-2,8,24-trioxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0³,⁷.0¹⁹,²³]Tritetraconta-10,13,17,26,29,32,35,38-octaen-16-yl]-6-hydroxy-7-phenylheptan-2-yl]oxy}-1-oxopropan-2-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219102D          

104109  0  0  1  0            999 V2000
   20.2109    7.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

210215  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282219102D          

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M  END
> <DATABASE_ID>
NP0071828

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)[C@H]2[C@H](C)[C@H](O)CN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](O)[C@@H](C[C@H](CCC[C@H](O)CC2=CC=CC=C2)OC(=O)[C@@H](C)NC(C)=O)NC(=O)[C@H]2[C@H](C)CCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCO)NC1=O)[C@@H](O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C71H106N12O21/c1-10-37(4)55-65(97)75-47(25-27-84)64(96)77-49(29-44-20-15-12-16-21-44)62(94)72-31-53(90)79-56(60(92)36(2)3)69(101)81-26-24-38(5)57(81)66(98)76-48(30-46(104-71(103)41(8)74-42(9)86)23-17-22-45(87)28-43-18-13-11-14-19-43)61(93)68(100)78-50(35-85)63(95)73-32-54(91)82-33-51(88)40(7)59(82)70(102)83-34-52(89)39(6)58(83)67(99)80-55/h11-16,18-21,36-41,45-52,55-61,84-85,87-89,92-93H,10,17,22-35H2,1-9H3,(H,72,94)(H,73,95)(H,74,86)(H,75,97)(H,76,98)(H,77,96)(H,78,100)(H,79,90)(H,80,99)/t37-,38+,39-,40+,41+,45-,46-,47-,48+,49+,50-,51+,52-,55-,56-,57+,58-,59+,60-,61-/m0/s1

> <INCHI_KEY>
CUMANCKPVNOUAO-FWHSPIHGSA-N

> <FORMULA>
C71H106N12O21

> <MOLECULAR_WEIGHT>
1463.692

> <EXACT_MASS>
1462.759548481

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
210

> <JCHEM_AVERAGE_POLARIZABILITY>
149.99491402264266

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S)-1-[(3R,4S,5S,12S,15S,16R,19R,20R,25S,31R,34S,37S,40S,41R,42R)-31-benzyl-37-[(2S)-butan-2-yl]-5,15,42-trihydroxy-25-[(1S)-1-hydroxy-2-methylpropyl]-34-(2-hydroxyethyl)-12-(hydroxymethyl)-4,20,41-trimethyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-6-hydroxy-7-phenylheptan-2-yl (2R)-2-acetamidopropanoate

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-5.229546895666666

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.582441218850384

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.19136412107181

> <JCHEM_POLAR_SURFACE_AREA>
490.74000000000007

> <JCHEM_REFRACTIVITY>
369.34939999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S)-1-[(3R,4S,5S,12S,15S,16R,19R,20R,25S,31R,34S,37S,40S,41R,42R)-31-benzyl-37-[(2S)-butan-2-yl]-5,15,42-trihydroxy-25-[(1S)-1-hydroxy-2-methylpropyl]-34-(2-hydroxyethyl)-12-(hydroxymethyl)-4,20,41-trimethyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-6-hydroxy-7-phenylheptan-2-yl (2R)-2-acetamidopropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      37.727  13.984   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      39.231  13.655   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      40.650  13.054   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.378  14.411   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      41.933  12.204   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      43.039  11.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      43.929   9.875   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      45.262  10.645   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      44.572   8.476   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      44.948   6.982   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.043   5.445   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      46.582   5.398   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      44.854   3.917   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      44.387   2.449   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      43.658   1.092   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      44.942   0.242   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      42.693  -0.107   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      41.523  -1.109   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      40.189  -1.879   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      40.833  -3.278   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0      38.737  -2.391   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      37.215  -2.627   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      35.676  -2.580   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      35.487  -4.108   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      34.172  -2.250   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      32.753  -1.650   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      31.470  -0.800   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      30.504  -1.999   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      30.364   0.273   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      29.474   1.529   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      28.831   2.928   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.455   4.422   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      26.933   4.186   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      28.360   5.959   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      28.549   7.487   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      29.016   8.955   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      27.598   9.555   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0      29.745  10.312   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      30.710  11.511   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      31.880  12.513   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      30.990  13.770   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      33.214  13.283   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      34.666  13.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      36.188  14.031   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      36.093  15.569   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      34.628  15.335   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      33.152  15.774   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      32.278  14.507   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      32.640  17.227   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      35.851  16.270   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      27.045   7.817   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      26.008   6.679   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      27.378   2.417   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      28.141   0.759   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      28.141  -0.781   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      26.807  -1.551   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      26.807  -3.091   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      25.473  -3.861   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      25.473  -5.401   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      24.140  -6.171   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      24.140  -7.711   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      25.473  -8.481   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      25.473 -10.021   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.140 -10.791   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      22.806 -10.021   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      22.806  -8.481   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      26.807  -6.171   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      29.474  -1.551   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      29.474  -3.091   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      28.141  -3.861   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      30.808  -3.861   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0      30.808  -5.401   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0      32.142  -6.171   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      33.475  -5.401   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      32.142  -7.711   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      31.952  -4.891   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      31.744  -2.813   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      32.539  -4.133   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      34.039  -3.785   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      30.210  -2.681   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      37.310  -4.164   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      36.026  -5.015   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      38.689  -4.851   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      39.972  -4.000   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      38.783  -6.388   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      45.805   1.849   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      47.034   2.777   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      46.845   4.305   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      48.074   5.233   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      49.492   4.633   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      49.681   3.105   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      48.452   2.177   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      46.470   7.218   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      47.026   8.654   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0      48.548   8.891   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0      44.208  12.134   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      45.661  11.622   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      43.925  13.647   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      45.095  14.649   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      40.010  14.983   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      38.986  16.134   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      37.576  15.517   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      39.316  17.639   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      41.542  15.135   0.000  0.00  0.00           C+0
CONECT    1    2   44  102                                                  
CONECT    2    1    3  100                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   96                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   93                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   86                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   81                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   79                                                  
CONECT   26   25   27   77                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   54                                                  
CONECT   31   30   32   53                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   51                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   48                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43    1   45                                                  
CONECT   45   44                                                            
CONECT   46   43   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47   42                                                       
CONECT   49   47                                                            
CONECT   50   46                                                            
CONECT   51   35   52                                                       
CONECT   52   51                                                            
CONECT   53   31                                                            
CONECT   54   30   55                                                       
CONECT   55   54   56   68                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60   67                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   61                                                       
CONECT   67   59                                                            
CONECT   68   55   69                                                       
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   71                                                            
CONECT   77   26   78   80                                                  
CONECT   78   77   79                                                       
CONECT   79   78   25                                                       
CONECT   80   77                                                            
CONECT   81   22   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   14   87                                                       
CONECT   87   86   88   92                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   87                                                       
CONECT   93   10   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94                                                            
CONECT   96    6   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99                                                       
CONECT   99   98                                                            
CONECT  100    2  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101    1                                                       
CONECT  103  101                                                            
CONECT  104  100                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₁H₁₀₆N₁₂O₂₁

Average Mass

1463.6920 Da

Monoisotopic Mass

1462.75955 Da

IUPAC Name

(2S,6S)-1-[(3R,4S,5S,12S,15S,16R,19R,20R,25S,31R,34S,37S,40S,41R,42R)-31-benzyl-37-[(2S)-butan-2-yl]-5,15,42-trihydroxy-25-[(1S)-1-hydroxy-2-methylpropyl]-34-(2-hydroxyethyl)-12-(hydroxymethyl)-4,20,41-trimethyl-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-1,7,10,13,17,23,26,29,32,35,38-undecaazatetracyclo[38.3.0.0^{3,7}.0^{19,23}]tritetracontan-16-yl]-6-hydroxy-7-phenylheptan-2-yl (2R)-2-acetamidopropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@@H](C)[C@@H](O)CN2C(=O)[C@H]2[C@H](C)[C@H](O)CN2C(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](O)[C@@H](C[C@H](CCC[C@H](O)CC2=CC=CC=C2)OC(=O)[C@@H](C)NC(C)=O)NC(=O)[C@H]2[C@H](C)CCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCO)NC1=O)[C@@H](O)C(C)C

InChI Identifier

InChI=1S/C71H106N12O21/c1-10-37(4)55-65(97)75-47(25-27-84)64(96)77-49(29-44-20-15-12-16-21-44)62(94)72-31-53(90)79-56(60(92)36(2)3)69(101)81-26-24-38(5)57(81)66(98)76-48(30-46(104-71(103)41(8)74-42(9)86)23-17-22-45(87)28-43-18-13-11-14-19-43)61(93)68(100)78-50(35-85)63(95)73-32-54(91)82-33-51(88)40(7)59(82)70(102)83-34-52(89)39(6)58(83)67(99)80-55/h11-16,18-21,36-41,45-52,55-61,84-85,87-89,92-93H,10,17,22-35H2,1-9H3,(H,72,94)(H,73,95)(H,74,86)(H,75,97)(H,76,98)(H,77,96)(H,78,100)(H,79,90)(H,80,99)/t37-,38+,39-,40+,41+,45-,46-,47-,48+,49+,50-,51+,52-,55-,56-,57+,58-,59+,60-,61-/m0/s1

InChI Key

CUMANCKPVNOUAO-FWHSPIHGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Scytonema sp.	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alanine or derivatives
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxylic acid ester
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
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	0.58	ALOGPS
logP	-5.2	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	490.74 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	369.35 m³·mol⁻¹	ChemAxon
Polarizability	149.99 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

163103747

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Scytonemin A (NP0071828)

MOL for NP0071828 (Scytonemin A)

3D MOL for NP0071828 (Scytonemin A)

3D SDF for NP0071828 (Scytonemin A)

3D-SDF for NP0071828 (Scytonemin A)

PDB for NP0071828 (Scytonemin A)

3D PDB for NP0071828 (Scytonemin A)

SMILES for NP0071828 (Scytonemin A)

INCHI for NP0071828 (Scytonemin A)

Structure for NP0071828 (Scytonemin A)

3D Structure for NP0071828 (Scytonemin A)