NP-MRD: Showing NP-Card for 12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one (NP0320034)

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Record Information

Version

2.0

Created at

2022-09-11 21:23:12 UTC

Updated at

2022-09-11 21:23:12 UTC

NP-MRD ID

NP0320034

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one

Description

Bmy-28160 belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. 12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one was first documented in 2011 (PMID: 22203557). Based on a literature review very few articles have been published on Bmy-28160 (PMID: 28333237).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112223232D          

 77 78  0  0  0  0            999 V2000
   14.0066   -3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

167168  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309112223232D          

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   11.4315    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4844    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  4  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  4  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  4  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 33 38  1  0  0  0  0
 31 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 41 42  1  4  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 49 50  1  4  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 50 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 56 57  1  4  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 57 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 63 64  1  4  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 64 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  2  0  0  0  0
 71 72  1  4  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 72 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  1  0  0  0  0
  5 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320034

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1CC(O)=NC(CCN)C(O)=NC(C(C)C)C(O)=NC(CCN)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC(C)C)C(O)=NC(CCN)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C53H90N12O12/c1-11-32(10)41-26-42(67)57-34(17-20-54)46(69)64-43(30(6)7)51(74)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)65-44(31(8)9)52(75)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,68)(H,62,75)(H,63,72)(H,64,69)(H,65,70)

> <INCHI_KEY>
DTKPLFMHHIBZIK-UHFFFAOYSA-N

> <FORMULA>
C53H90N12O12

> <MOLECULAR_WEIGHT>
1087.375

> <EXACT_MASS>
1086.680116386

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
167

> <JCHEM_AVERAGE_POLARIZABILITY>
117.34857230872412

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12,21,27-tris(2-aminoethyl)-18-benzyl-31-(butan-2-yl)-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9,24-bis(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one

> <JCHEM_LOGP>
5.768426262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
3.3588923648768985

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.951607587924225

> <JCHEM_POLAR_SURFACE_AREA>
417.90000000000003

> <JCHEM_REFRACTIVITY>
289.64129999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      26.146  -6.627   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.928  -5.684   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.136  -4.158   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.561  -3.575   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.918  -3.215   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.443  -4.680   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.903  -4.680   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      20.997  -5.926   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      21.427  -3.215   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.655  -3.051   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.622  -4.590   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      17.272  -5.331   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      18.672   0.000   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      15.806   2.471   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      17.338   3.850   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.039   4.019   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      11.372   4.019   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   30  N   UNK     0      14.670   6.930   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   5.390   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      13.337  10.780   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337  15.400   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   49  N   UNK     0      17.338  11.550   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      20.005  11.550   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.005  13.090   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      21.339  13.860   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      18.672   9.240   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   56  N   UNK     0      20.005   8.470   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      20.005   6.930   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.339   6.160   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      22.870   5.999   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0      21.339   4.620   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      22.673   3.850   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      24.006   4.620   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      25.340   3.850   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      25.171   1.679   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      21.339   1.540   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0      24.006   1.540   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      24.006   0.000   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      25.340   0.770   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      25.340   2.310   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      26.674   0.000   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      25.340  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   77                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   33                                                       
CONECT   39   31   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   50   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   57   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   69                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   64   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72                                                       
CONECT   72   71   73   75                                                  
CONECT   73   72   74                                                       
CONECT   74   73                                                            
CONECT   75   72   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75    5                                                       
MASTER        0    0    0    0    0    0    0    0   77    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₃H₉₀N₁₂O₁₂

Average Mass

1087.3750 Da

Monoisotopic Mass

1086.68012 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1CC(O)=NC(CCN)C(O)=NC(C(C)C)C(O)=NC(CCN)C(O)=NC(CC2=CC=CC=C2)C(O)=NC(CC(C)C)C(O)=NC(CCN)C(O)=NC(C(C)C)C(O)=NC(CC(C)C)C(O)=NC(CO)C(=O)O1

InChI Identifier

InChI=1S/C53H90N12O12/c1-11-32(10)41-26-42(67)57-34(17-20-54)46(69)64-43(30(6)7)51(74)59-35(18-21-55)45(68)61-39(25-33-15-13-12-14-16-33)50(73)60-37(23-28(2)3)48(71)58-36(19-22-56)47(70)65-44(31(8)9)52(75)62-38(24-29(4)5)49(72)63-40(27-66)53(76)77-41/h12-16,28-32,34-41,43-44,66H,11,17-27,54-56H2,1-10H3,(H,57,67)(H,58,71)(H,59,74)(H,60,73)(H,61,68)(H,62,75)(H,63,72)(H,64,69)(H,65,70)

InChI Key

DTKPLFMHHIBZIK-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Primary amine
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic nitrogen compound
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

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

170108

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang E, Yang X, Zhang L, Moon SH, Yousef AE: New Paenibacillus strain produces a family of linear and cyclic antimicrobial lipopeptides: cyclization is not essential for their antimicrobial activity. FEMS Microbiol Lett. 2017 Apr 1;364(8). doi: 10.1093/femsle/fnx049. [PubMed:28333237 ]
Ding R, Wu XC, Qian CD, Teng Y, Li O, Zhan ZJ, Zhao YH: Isolation and identification of lipopeptide antibiotics from Paenibacillus elgii B69 with inhibitory activity against methicillin-resistant Staphylococcus aureus. J Microbiol. 2011 Dec;49(6):942-9. doi: 10.1007/s12275-011-1153-7. Epub 2011 Dec 28. [PubMed:22203557 ]
LOTUS database [Link]

Showing NP-Card for 12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one (NP0320034)

MOL for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

3D MOL for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

3D SDF for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

3D-SDF for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

PDB for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

3D PDB for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

SMILES for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

INCHI for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

Structure for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)

3D Structure for NP0320034 (12,21,27-tris(2-aminoethyl)-18-benzyl-5,8,11,14,17,20,23,26,29-nonahydroxy-3-(hydroxymethyl)-9,24-diisopropyl-6,15-bis(2-methylpropyl)-31-(sec-butyl)-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25,28-nonaen-2-one)