NP-MRD: Showing NP-Card for Brevicidine B (NP0332517)

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Record Information

Version

2.0

Created at

2024-02-19 00:00:18 UTC

Updated at

2024-09-03 04:19:28 UTC

NP-MRD ID

NP0332517

Natural Product DOI

https://doi.org/10.57994/1771

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brevicidine B

Description

Brevicidine B was first documented in 2024 (PMID: 38423998). Based on a literature review a small amount of articles have been published on Brevicidine B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02192400002D          

108113  0  0  1  0            999 V2000
    3.5462   -0.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 02192400002D          

108113  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0332517

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C74H106N18O16/c1-6-41(3)27-28-60(95)84-57(35-59(78)94)70(103)88-54(32-44-18-9-8-10-19-44)68(101)90-55(33-45-36-79-49-22-13-11-20-47(45)49)69(102)87-53(26-17-31-77)67(100)86-51(24-15-29-75)65(98)81-38-61(96)83-52(25-16-30-76)66(99)89-56(34-46-37-80-50-23-14-12-21-48(46)50)71(104)92-64-43(5)108-74(107)58(40-93)85-62(97)39-82-72(105)63(42(4)7-2)91-73(64)106/h8-14,18-23,36-37,41-43,51-58,63-64,79-80,93H,6-7,15-17,24-35,38-40,75-77H2,1-5H3,(H2,78,94)(H,81,98)(H,82,105)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,102)(H,88,103)(H,89,99)(H,90,101)(H,91,106)(H,92,104)/t41?,42-,43+,51-,52+,53+,54+,55+,56-,57+,58-,63?,64?/m0/s1

> <INCHI_KEY>
AIBWBLZSMXDYHS-HOFMNPNYSA-N

> <FORMULA>
C74H106N18O16

> <MOLECULAR_WEIGHT>
1503.772

> <EXACT_MASS>
1502.803419405

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
214

> <JCHEM_AVERAGE_POLARIZABILITY>
156.47423162629352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)butanediamide

> <JCHEM_LOGP>
-3.7208411642193946

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
11.064739954469633

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.529729020935426

> <JCHEM_PKA_STRONGEST_BASIC>
9.970470284850467

> <JCHEM_POLAR_SURFACE_AREA>
548.4599999999998

> <JCHEM_REFRACTIVITY>
393.83500000000026

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)succinamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-FEB-24         0                                  
HETATM    1  O   UNK     0       6.620  -1.806   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.620  -0.266   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       5.286   0.504   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.952  -0.266   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.952  -1.806   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.619  -2.576   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.619  -4.116   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.952  -4.886   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.619   0.504   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.285  -0.266   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.049   0.504   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.049   2.044   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.285   2.814   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.692   2.187   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.722   3.332   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.952   4.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.446   4.345   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.415   5.490   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.891   6.954   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.398   7.274   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.428   6.130   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.382  -0.266   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -2.716   0.504   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.050  -0.266   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.874  -1.261   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -3.457  -2.687   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -4.993  -2.573   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.581  -4.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.660  -5.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.090  -4.442   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.678  -5.926   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.369  -3.546   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -7.794  -2.963   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -8.002  -1.437   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.194  -5.076   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -1.339  -1.375   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.349   1.392   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.153   2.361   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.775   1.975   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.992   1.032   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.418   1.615   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -9.635   0.672   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -9.428  -0.854   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.645  -1.797   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.626   3.141   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.051   3.724   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -6.785  -0.494   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -0.907  -1.731   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.524   1.749   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.953   0.504   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0       9.287  -0.266   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      10.621   0.504   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.954  -0.266   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.954  -1.806   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      10.621  -2.576   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.621  -4.116   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       9.287  -4.886   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      13.288   0.504   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      14.622  -0.266   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.955   0.504   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.955   2.044   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      14.622   2.814   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.622   4.354   0.000  0.00  0.00           C+0
HETATM   64  N   UNK     0      13.288   5.124   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      17.289  -0.266   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0      18.623   0.504   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      19.956  -0.266   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      19.956  -1.806   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      18.623  -2.576   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.216  -1.950   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      16.185  -3.094   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      16.955  -4.428   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      18.462  -4.108   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      19.492  -5.252   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      19.016  -6.717   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.510  -7.037   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      16.480  -5.893   0.000  0.00  0.00           C+0
HETATM   78  N   UNK     0      21.290   0.504   0.000  0.00  0.00           N+0
HETATM   79  C   UNK     0      22.624  -0.266   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      23.957   0.504   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      23.957   2.044   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.624   2.814   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      21.290   2.044   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      19.956   2.814   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      19.956   4.354   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      21.290   5.124   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      22.624   4.354   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0      25.291  -0.266   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      26.625   0.504   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      27.958  -0.266   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      27.958  -1.806   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      26.625  -2.576   0.000  0.00  0.00           C+0
HETATM   93  N   UNK     0      26.625  -4.116   0.000  0.00  0.00           N+0
HETATM   94  O   UNK     0      25.291  -1.806   0.000  0.00  0.00           O+0
HETATM   95  N   UNK     0      29.292   0.504   0.000  0.00  0.00           N+0
HETATM   96  C   UNK     0      30.626  -0.266   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      31.960   0.504   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0      33.293  -0.266   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0      34.627   0.504   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      34.627   2.044   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      35.961  -0.266   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0      37.294   0.504   0.000  0.00  0.00           C+0
HETATM  103  O   UNK     0      30.626  -1.806   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      26.625   2.044   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      22.624  -1.806   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      18.623   2.044   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      14.622  -1.806   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      10.621   2.044   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   13   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   11   23   48                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   43                                                       
CONECT   35   32                                                            
CONECT   36   25                                                            
CONECT   37   24   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43                                                       
CONECT   43   42   34   44                                                  
CONECT   44   43                                                            
CONECT   45   41   46                                                       
CONECT   46   45                                                            
CONECT   47   40                                                            
CONECT   48   22                                                            
CONECT   49    9                                                            
CONECT   50    2   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53  108                                                  
CONECT   53   52   54   58                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   53   59                                                       
CONECT   59   58   60  107                                                  
CONECT   60   59   61   65                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   60   66                                                       
CONECT   66   65   67  106                                                  
CONECT   67   66   68   78                                                  
CONECT   68   67   69                                                       
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   69   74                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   72                                                       
CONECT   78   67   79                                                       
CONECT   79   78   80  105                                                  
CONECT   80   79   81   88                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   87                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85                                                       
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   82                                                       
CONECT   88   80   89                                                       
CONECT   89   88   90  104                                                  
CONECT   90   89   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   94                                                  
CONECT   93   92                                                            
CONECT   94   92                                                            
CONECT   95   90   96                                                       
CONECT   96   95   97  103                                                  
CONECT   97   96   98                                                       
CONECT   98   97   99                                                       
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99  102                                                       
CONECT  102  101                                                            
CONECT  103   96                                                            
CONECT  104   89                                                            
CONECT  105   79                                                            
CONECT  106   66                                                            
CONECT  107   59                                                            
CONECT  108   52                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  226    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₄H₁₀₆N₁₈O₁₆

Average Mass

1503.7720 Da

Monoisotopic Mass

1502.80342 Da

IUPAC Name

(2R)-N-[(1R)-1-{[(1R)-1-{[(1R)-4-amino-1-{[(1S)-4-amino-1-[({[(1R)-4-amino-1-{[(1S)-1-{[(3S,9S,12S,13R)-9-[(2S)-butan-2-yl]-3-(hydroxymethyl)-13-methyl-2,5,8,11-tetraoxo-1-oxa-4,7,10-triazacyclotridecan-12-yl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}butyl]carbamoyl}methyl)carbamoyl]butyl]carbamoyl}butyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-phenylethyl]-2-(4-methylhexanamido)butanediamide

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)CCC(=O)N[C@H](CC(N)=O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CCCN)C(=O)N[C@@H](CCCN)C(=O)NCC(=O)N[C@H](CCCN)C(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC1=O)[C@@H](C)CC

InChI Identifier

InChI=1S/C74H106N18O16/c1-6-41(3)27-28-60(95)84-57(35-59(78)94)70(103)88-54(32-44-18-9-8-10-19-44)68(101)90-55(33-45-36-79-49-22-13-11-20-47(45)49)69(102)87-53(26-17-31-77)67(100)86-51(24-15-29-75)65(98)81-38-61(96)83-52(25-16-30-76)66(99)89-56(34-46-37-80-50-23-14-12-21-48(46)50)71(104)92-64-43(5)108-74(107)58(40-93)85-62(97)39-82-72(105)63(42(4)7-2)91-73(64)106/h8-14,18-23,36-37,41-43,51-58,63-64,79-80,93H,6-7,15-17,24-35,38-40,75-77H2,1-5H3,(H2,78,94)(H,81,98)(H,82,105)(H,83,96)(H,84,95)(H,85,97)(H,86,100)(H,87,102)(H,88,103)(H,89,99)(H,90,101)(H,91,106)(H,92,104)/t41?,42-,43+,51-,52+,53+,54+,55+,56-,57+,58-,63?,64?/m0/s1

InChI Key

AIBWBLZSMXDYHS-HOFMNPNYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum
HSQC NMR	[¹H, ¹⁵N] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	dpal969@aucklanduni.ac.nz	The University of Auckland	Dennise Palpal-latoc	2024-02-19	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-3.7	ChemAxon
pKa (Strongest Acidic)	10.53	ChemAxon
pKa (Strongest Basic)	9.97	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	548.46 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	393.84 m³·mol⁻¹	ChemAxon
Polarizability	156.47 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Palpal-Latoc D, Horsfall AJ, Cameron AJ, Campbell G, Ferguson SA, Cook GM, Sander V, Davidson AJ, Harris PWR, Brimble MA: Synthesis, Structure-Activity Relationship Study, Bioactivity, and Nephrotoxicity Evaluation of the Proposed Structure of the Cyclic Lipodepsipeptide Brevicidine B. J Nat Prod. 2024 Apr 26;87(4):764-773. doi: 10.1021/acs.jnatprod.3c00876. Epub 2024 Feb 29. [PubMed:38423998 ]

Showing NP-Card for Brevicidine B (NP0332517)

MOL for NP0332517 (Brevicidine B)

3D MOL for NP0332517 (Brevicidine B)

3D SDF for NP0332517 (Brevicidine B)

3D-SDF for NP0332517 (Brevicidine B)

PDB for NP0332517 (Brevicidine B)

3D PDB for NP0332517 (Brevicidine B)

SMILES for NP0332517 (Brevicidine B)

INCHI for NP0332517 (Brevicidine B)

Structure for NP0332517 (Brevicidine B)

3D Structure for NP0332517 (Brevicidine B)