NP-MRD: Showing NP-Card for (-)-Tolybyssidin B (NP0080918)

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Record Information

Version

2.0

Created at

2022-04-29 01:53:34 UTC

Updated at

2022-04-29 01:53:34 UTC

NP-MRD ID

NP0080918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Tolybyssidin B

Description

N-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38Z)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecahydroxy-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(3-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriaconta-1(39),3,6,9,12,15,18,21,24,27,30,33,36-tridecaen-2-yl]propyl}guanidine belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Based on a literature review very few articles have been published on N-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38Z)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecahydroxy-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(3-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriaconta-1(39),3,6,9,12,15,18,21,24,27,30,33,36-tridecaen-2-yl]propyl}guanidine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203532D          

105107  0  0  1  0            999 V2000
   -8.8715   11.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6799   12.0108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2269   11.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0353   11.5583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9657   10.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7581   10.3812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9555    9.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7480    9.3506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3605    9.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2433   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8023   12.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5946   11.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

219221  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292203532D          

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M  END
> <DATABASE_ID>
NP0080918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC(O)=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)=C\C)C(C)C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-49(33-43-24-20-19-21-25-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(28-23-30-75-72(73)74)60(93)79-50(34-44-26-22-27-45(91)32-44)62(95)78-48(29-31-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-22,24-27,32,35-42,47-58,89-91H,17,23,28-31,33-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40-,41-,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1

> <INCHI_KEY>
OHJABQJIRXSYNI-PWEQYXAKSA-N

> <FORMULA>
C72H114N16O16S

> <MOLECULAR_WEIGHT>
1491.86

> <EXACT_MASS>
1490.831942829

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
219

> <JCHEM_AVERAGE_POLARIZABILITY>
158.42276155257323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38Z)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(3-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.16054754231904786

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.382497247052349

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.452893228114393

> <JCHEM_PKA_STRONGEST_BASIC>
11.77584112393905

> <JCHEM_POLAR_SURFACE_AREA>
500.8899999999999

> <JCHEM_REFRACTIVITY>
403.19169999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38Z)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(3-hydroxyphenyl)methyl]-11,23,26,29,35-pentaisopropyl-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0     -16.560  22.112   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0     -18.069  22.420   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.090  21.267   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -20.599  21.575   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0     -18.603  19.807   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0     -20.082  19.378   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.450  17.883   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -21.930  17.455   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0     -19.340  16.816   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0     -20.450  15.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.082  14.254   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -21.192  13.187   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0     -18.603  13.826   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0     -19.090  12.365   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.069  11.212   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -18.557   9.751   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -16.560  11.520   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -16.313  10.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.873   9.454   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -14.626   7.934   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0     -13.680  10.428   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -12.755   9.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.226   9.383   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.301   8.151   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0     -10.623  10.799   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -9.231  10.139   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.964  11.014   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.573  10.354   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0      -8.088  12.549   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.549  12.611   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.726  11.309   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.985   9.791   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.834  13.975   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -4.295  14.037   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      -6.657  15.276   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.323  16.046   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.323  17.586   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.989  18.356   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0      -6.657  18.356   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -5.834  19.658   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.549  21.021   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.726  22.323   0.000  0.00  0.00           O+0
HETATM   43  N   UNK     0      -8.088  21.083   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -7.964  22.618   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.231  23.493   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.108  25.028   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0     -10.623  22.833   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0     -11.226  24.250   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.755  24.435   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -13.359  25.852   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0     -13.680  23.204   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0     -14.873  24.178   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.313  23.632   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -17.506  24.606   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -14.626  25.698   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -15.819  26.672   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -13.425  26.663   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -10.301  25.481   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.905  26.898   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.790  25.777   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -6.573  23.279   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -6.449  24.814   0.000  0.00  0.00           C+0
HETATM   63  S   UNK     0      -5.058  25.474   0.000  0.00  0.00           S+0
HETATM   64  C   UNK     0      -4.934  27.009   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.295  19.596   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -3.472  20.897   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -4.187  22.261   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.364  23.563   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.826  23.501   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -1.110  22.137   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.933  20.835   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -4.080  24.926   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -3.989  15.276   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -2.656  16.046   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.322  15.276   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0       0.012  16.046   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       1.345  15.276   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0       2.679  16.046   0.000  0.00  0.00           N+0
HETATM   79  N   UNK     0       1.345  13.736   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      -9.108   8.604   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      -7.716   7.944   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.043   7.380   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -13.359   7.780   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -12.434   6.549   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -10.905   6.735   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -9.980   5.504   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -10.583   4.087   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0     -12.112   3.901   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0     -13.037   5.132   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -17.506   9.026   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -17.259   7.506   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -19.044   9.101   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -20.599  12.057   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -21.087  10.596   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -21.927  12.838   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -21.930  16.178   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -23.040  15.111   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -22.742  17.486   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -21.192  20.445   0.000  0.00  0.00           C+0
HETATM  100  O   UNK     0     -22.672  20.017   0.000  0.00  0.00           O+0
HETATM  101  C   UNK     0     -21.304  21.981   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -18.557  23.881   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -17.942  25.293   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -20.066  24.189   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -20.553  25.650   0.000  0.00  0.00           C+0
CONECT    1    2   53                                                       
CONECT    2    1    3  102                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   99                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   96                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   93                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   90                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   83                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27   80                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   73                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   65                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   61                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   58                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   55                                                  
CONECT   53   52    1   54                                                  
CONECT   54   53                                                            
CONECT   55   52   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   48   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   44   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   40   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   72                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   66                                                       
CONECT   72   68                                                            
CONECT   73   36   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   26   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83   22   84                                                       
CONECT   84   83   85   89                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87   89                                                       
CONECT   89   88   84                                                       
CONECT   90   18   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   14   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   10   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96                                                            
CONECT   99    6  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102    2  103  104                                                  
CONECT  103  102                                                            
CONECT  104  102  105                                                       
CONECT  105  104                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  214    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₇₂H₁₁₄N₁₆O₁₆S

Average Mass

1491.8600 Da

Monoisotopic Mass

1490.83194 Da

IUPAC Name

N-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38Z)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(3-hydroxyphenyl)methyl]-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-pentakis(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine

Traditional Name

N-{3-[(2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38Z)-32-benzyl-17-[(2S)-butan-2-yl]-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(3-hydroxyphenyl)methyl]-11,23,26,29,35-pentaisopropyl-8-[2-(methylsulfanyl)ethyl]-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaazacyclononatriacontan-2-yl]propyl}guanidine

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CC2=CC(O)=CC=C2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)\C(NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)C(C)C)C(C)C)C(C)C)C(C)C)=C\C)C(C)C)[C@@H](C)O

InChI Identifier

InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-49(33-43-24-20-19-21-25-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(28-23-30-75-72(73)74)60(93)79-50(34-44-26-22-27-45(91)32-44)62(95)78-48(29-31-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-22,24-27,32,35-42,47-58,89-91H,17,23,28-31,33-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40-,41-,42+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-/m0/s1

InChI Key

OHJABQJIRXSYNI-PWEQYXAKSA-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

Not Available

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
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Secondary alcohol
Guanidine
Azacycle
Organoheterocyclic compound
Dialkylthioether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Carboximidamide
Thioether
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Imine
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.12	ALOGPS
logP	0.16	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	9.45	ChemAxon
pKa (Strongest Basic)	11.78	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	500.89 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	403.19 m³·mol⁻¹	ChemAxon
Polarizability	158.42 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

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

163002405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Tolybyssidin B (NP0080918)

MOL for NP0080918 ((-)-Tolybyssidin B)

3D MOL for NP0080918 ((-)-Tolybyssidin B)

3D SDF for NP0080918 ((-)-Tolybyssidin B)

3D-SDF for NP0080918 ((-)-Tolybyssidin B)

PDB for NP0080918 ((-)-Tolybyssidin B)

3D PDB for NP0080918 ((-)-Tolybyssidin B)

SMILES for NP0080918 ((-)-Tolybyssidin B)

INCHI for NP0080918 ((-)-Tolybyssidin B)

Structure for NP0080918 ((-)-Tolybyssidin B)

3D Structure for NP0080918 ((-)-Tolybyssidin B)