NP-MRD: Showing NP-Card for (3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone (NP0269421)

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Record Information

Version

2.0

Created at

2022-09-08 14:53:51 UTC

Updated at

2022-09-08 14:53:51 UTC

NP-MRD ID

NP0269421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone

Description

CHEMBL4173882 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. Based on a literature review very few articles have been published on CHEMBL4173882.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082216532D          

 61 62  0  0  1  0            999 V2000
   17.1473    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7184    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7184    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8605    4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1960    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7730    6.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0026    8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3394    7.7662    0.0000 C   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
  4  5  1  1  0  0  0
  6  4  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  4  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  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
 31 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  1  0  0  0  0
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  6 60  1  0  0  0  0
 60 61  1  6  0  0  0
M  END

     RDKit          3D

134135  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309082216532D          

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  6 60  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0269421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](N=C(O)CN(C)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N=C(O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@@H]1C)[C@@H](C)CC)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C46H73N5O10/c1-14-20-29(6)39-31(8)36(52)24-23-30(7)45(58)61-40(28(5)16-3)41(54)47-32(9)42(55)51(13)35(25-34-21-18-17-19-22-34)43(56)49(11)26-37(53)48-38(27(4)15-2)44(57)50(12)33(10)46(59)60-39/h17-19,21-23,27-29,31-33,35-36,38-40,52H,14-16,20,24-26H2,1-13H3,(H,47,54)(H,48,53)/b30-23+/t27-,28-,29-,31-,32-,33-,35+,36-,38-,39+,40+/m0/s1

> <INCHI_KEY>
YJQOYCXXISGMIG-LVAZOHBQSA-N

> <FORMULA>
C46H73N5O10

> <MOLECULAR_WEIGHT>
856.115

> <EXACT_MASS>
855.535743571

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
93.09845278807845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone

> <JCHEM_LOGP>
6.894956184333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.758786880729827

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.637857424632502

> <JCHEM_PKA_STRONGEST_BASIC>
1.5177237016068266

> <JCHEM_POLAR_SURFACE_AREA>
198.93999999999997

> <JCHEM_REFRACTIVITY>
233.10660000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      32.008   9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.675  10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      30.675  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341  12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.341  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.007  11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      29.341  10.780   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      29.341   9.240   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      30.675   8.470   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      26.674   9.240   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      26.674  10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.340   6.930   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.006   9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.006   7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.633   6.293   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.339   7.700   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      22.673   8.470   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      21.339   9.240   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      21.339  10.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      20.005   8.470   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      18.672   9.240   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      18.672  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      16.004  10.780   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      17.338  11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.670  11.550   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337  10.780   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.670  13.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      16.004  13.860   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      18.243  11.844   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.672  13.860   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      18.672  15.400   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.005  16.170   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.338  16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      17.338  17.710   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      20.005  13.090   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      21.339  13.860   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      21.339  15.400   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      22.673  13.090   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.673  11.550   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      24.006  13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      25.340  13.090   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      26.674  13.860   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      26.674  15.400   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      28.007  13.090   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      28.634  14.497   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   60                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   37                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   31                                                       
CONECT   37   29   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   46   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58    6   61                                                  
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₇₃N₅O₁₀

Average Mass

856.1150 Da

Monoisotopic Mass

855.53574 Da

IUPAC Name

(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@H](C)[C@H]1OC(=O)[C@H](C)N(C)C(=O)[C@@H](N=C(O)CN(C)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)N=C(O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@@H]1C)[C@@H](C)CC)[C@@H](C)CC

InChI Identifier

InChI=1S/C46H73N5O10/c1-14-20-29(6)39-31(8)36(52)24-23-30(7)45(58)61-40(28(5)16-3)41(54)47-32(9)42(55)51(13)35(25-34-21-18-17-19-22-34)43(56)49(11)26-37(53)48-38(27(4)15-2)44(57)50(12)33(10)46(59)60-39/h17-19,21-23,27-29,31-33,35-36,38-40,52H,14-16,20,24-26H2,1-13H3,(H,47,54)(H,48,53)/b30-23+/t27-,28-,29-,31-,32-,33-,35+,36-,38-,39+,40+/m0/s1

InChI Key

YJQOYCXXISGMIG-LVAZOHBQSA-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
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic carboximidic acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	6.89	ChemAxon
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	1.52	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	198.94 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	233.11 m³·mol⁻¹	ChemAxon
Polarizability	93.1 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

58197080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590176

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone (NP0269421)

MOL for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D MOL for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D SDF for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D-SDF for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

PDB for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D PDB for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

SMILES for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

INCHI for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

Structure for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)

3D Structure for NP0269421 ((3s,6s,12r,15s,18r,21e,24s,25s,26r)-12-benzyl-6,18-bis[(2s)-butan-2-yl]-8,17,24-trihydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2s)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-7,16,21-triene-2,5,11,14,20-pentone)