NP-MRD: Showing NP-Card for Omphalotin A (NP0068808)

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Record Information

Version

1.0

Created at

2022-04-28 14:03:51 UTC

Updated at

2022-04-28 14:03:51 UTC

NP-MRD ID

NP0068808

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Omphalotin A

Description

OMPHALOTIN A 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. Omphalotin A is found in Omphalotus olearius. It was first documented in 2018 (PMID: 30151425). Based on a literature review a significant number of articles have been published on OMPHALOTIN A (PMID: 34325794) (PMID: 34112888) (PMID: 33574430) (PMID: 32491837).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216032D          

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M  END

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 82193  1  0
 82194  1  0
 82195  1  0
 84196  1  0
 84197  1  0
 84198  1  0
 87199  1  1
 88200  1  6
 89201  1  0
 89202  1  0
 89203  1  0
 90204  1  0
 90205  1  0
 90206  1  0
 92207  1  0
 92208  1  0
 92209  1  0
 46146  1  1
 47147  1  0
 47148  1  0
 47149  1  0
 48150  1  0
 48151  1  0
 48152  1  0
M  END


  Mrv1652304282216032D          

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 87 94  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0068808

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

> <INCHI_KEY>
RPRXGEAIZUOLRT-SNXGSGAFSA-N

> <FORMULA>
C69H115N13O12

> <MOLECULAR_WEIGHT>
1318.758

> <EXACT_MASS>
1317.878816195

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
209

> <JCHEM_AVERAGE_POLARIZABILITY>
145.09200363589107

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-[(1H-indol-3-yl)methyl]-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.057320022333336

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.443041557226831

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.994749054540547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.414117492850035

> <JCHEM_POLAR_SURFACE_AREA>
285.88000000000005

> <JCHEM_REFRACTIVITY>
359.63070000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-3,6,12,24,33-pentaisopropyl-1,4,7,13,19,22,28,31,34-nonamethyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

> <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  C   UNK     0      -4.788   9.143   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -5.264  10.607   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -3.800  11.083   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.655  10.053   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.479  12.589   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.624  13.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.593  14.764   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.087  14.444   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.069  16.229   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -5.576  16.549   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.255  18.055   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.791  18.531   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.400  19.086   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -7.865  18.610   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.340  20.075   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -7.310  21.219   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -9.847  20.395   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -10.877  19.250   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -12.022  20.281   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -11.701  21.787   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -13.486  19.805   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -13.806  18.299   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -15.313  18.619   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -15.789  20.083   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0     -16.343  17.474   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -15.867  16.010   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -17.332  15.534   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -18.476  16.564   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -17.652  14.028   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -16.508  12.997   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0     -17.538  11.853   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -19.045  12.173   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -17.062  10.388   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0     -15.556  10.068   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0     -15.876   8.561   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -17.341   8.086   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -14.732   7.531   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0     -13.267   8.007   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0     -12.791   6.542   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -13.822   5.398   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.285   6.222   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0     -10.254   7.367   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -9.110   6.336   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.430   4.830   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -7.645   6.812   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -7.325   8.318   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      -5.819   7.998   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.343   6.533   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.164   9.610   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.501   5.781   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.961   5.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -6.821   4.275   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.809   4.757   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -9.475   3.987   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.839   3.613   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -13.346   3.933   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.568   9.379   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.052   6.025   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.282   4.691   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -16.517   5.549   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -14.264  10.907   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -18.093   9.244   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -18.093   7.704   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -19.599   9.564   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0     -14.970  13.078   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -14.495  15.311   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -17.850  17.795   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -19.183  17.025   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -18.326  19.259   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -12.968  17.007   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -14.631  20.835   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -14.311  22.342   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -12.846  22.818   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -16.171  20.835   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -10.797  17.713   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -6.080  20.592   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -6.850  21.926   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      -4.615  21.068   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.867  15.710   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -3.039  17.373   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -3.039  18.913   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      -1.533  17.053   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.057  15.589   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      -6.162  13.539   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      -3.282   8.822   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -2.806   7.358   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      -1.342   6.882   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -1.342   5.342   0.000  0.00  0.00           C+0
HETATM   89  N   UNK     0      -2.806   4.866   0.000  0.00  0.00           N+0
HETATM   90  C   UNK     0      -3.711   6.112   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -0.008   4.572   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       1.326   5.342   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       1.326   6.882   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -0.008   7.652   0.000  0.00  0.00           C+0
CONECT    1    2   47   85                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   84                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   80                                                  
CONECT   10    9   11   79                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   76                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   75                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   71                                                  
CONECT   22   21   23   70                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   67                                                  
CONECT   26   25   27   66                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   65                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   62                                                  
CONECT   34   33   35   61                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   58                                                  
CONECT   38   37   39   57                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   53                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47   49                                                  
CONECT   47   46    1   48                                                  
CONECT   48   47                                                            
CONECT   49   46                                                            
CONECT   50   45   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   41   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   38                                                            
CONECT   58   37   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   34                                                            
CONECT   62   33   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   30                                                            
CONECT   66   26                                                            
CONECT   67   25   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   22                                                            
CONECT   71   21   72   74                                                  
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   71                                                            
CONECT   75   18                                                            
CONECT   76   13   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   10                                                            
CONECT   80    9   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   83                                                       
CONECT   83   82                                                            
CONECT   84    6                                                            
CONECT   85    1   86                                                       
CONECT   86   85   87   90                                                  
CONECT   87   86   88   94                                                  
CONECT   88   87   89   91                                                  
CONECT   89   88   90                                                       
CONECT   90   89   86                                                       
CONECT   91   88   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   87                                                       
MASTER        0    0    0    0    0    0    0    0   94    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₉H₁₁₅N₁₃O₁₂

Average Mass

1318.7580 Da

Monoisotopic Mass

1317.87882 Da

IUPAC Name

(3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-[(1H-indol-3-yl)methyl]-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

Traditional Name

(3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-3,6,12,24,33-pentaisopropyl-1,4,7,13,19,22,28,31,34-nonamethyl-1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)CN(C)C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O)C(C)C

InChI Identifier

InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

InChI Key

RPRXGEAIZUOLRT-SNXGSGAFSA-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
Omphalotus olearius	Fungi	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
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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	4.9	ALOGPS
logP	4.06	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	285.88 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	359.63 m³·mol⁻¹	ChemAxon
Polarizability	145.09 Å³	ChemAxon
Number of Rings	3	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

C00026880

Chemspider ID

8995577

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10820275

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Matabaro E, Song H, Chepkirui C, Kaspar H, Witte L, Naismith JH, Freeman MF, Kunzler M: Enzyme-mediated backbone N-methylation in ribosomally encoded peptides. Methods Enzymol. 2021;656:429-458. doi: 10.1016/bs.mie.2021.04.014. Epub 2021 May 1. [PubMed:34325794 ]
Matabaro E, Kaspar H, Dahlin P, Bader DLV, Murar CE, Staubli F, Field CM, Bode JW, Kunzler M: Author Correction: Identifcation, heterologous production and bioactivity of lentinulin A and dendrothelin A, two natural variants of backbone N-methylated peptide macrocycle omphalotin A. Sci Rep. 2021 Jun 10;11(1):12656. doi: 10.1038/s41598-021-91767-2. [PubMed:34112888 ]
Matabaro E, Kaspar H, Dahlin P, Bader DLV, Murar CE, Staubli F, Field CM, Bode JW, Kunzler M: Identification, heterologous production and bioactivity of lentinulin A and dendrothelin A, two natural variants of backbone N-methylated peptide macrocycle omphalotin A. Sci Rep. 2021 Feb 11;11(1):3541. doi: 10.1038/s41598-021-83106-2. [PubMed:33574430 ]
Song H, Fahrig-Kamarauskaite JR, Matabaro E, Kaspar H, Shirran SL, Zach C, Pace A, Stefanov BA, Naismith JH, Kunzler M: Substrate Plasticity of a Fungal Peptide alpha-N-Methyltransferase. ACS Chem Biol. 2020 Jul 17;15(7):1901-1912. doi: 10.1021/acschembio.0c00237. Epub 2020 Jun 19. [PubMed:32491837 ]
Song H, van der Velden NS, Shiran SL, Bleiziffer P, Zach C, Sieber R, Imani AS, Krausbeck F, Aebi M, Freeman MF, Riniker S, Kunzler M, Naismith JH: A molecular mechanism for the enzymatic methylation of nitrogen atoms within peptide bonds. Sci Adv. 2018 Aug 24;4(8):eaat2720. doi: 10.1126/sciadv.aat2720. eCollection 2018 Aug. [PubMed:30151425 ]

Showing NP-Card for Omphalotin A (NP0068808)

MOL for NP0068808 (Omphalotin A)

3D MOL for NP0068808 (Omphalotin A)

3D SDF for NP0068808 (Omphalotin A)

3D-SDF for NP0068808 (Omphalotin A)

PDB for NP0068808 (Omphalotin A)

3D PDB for NP0068808 (Omphalotin A)

SMILES for NP0068808 (Omphalotin A)

INCHI for NP0068808 (Omphalotin A)

Structure for NP0068808 (Omphalotin A)

3D Structure for NP0068808 (Omphalotin A)