NP-MRD: Showing NP-Card for Actinomycin HKI 0155 (NP0061185)

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Record Information

Version

2.0

Created at

2022-04-28 06:04:10 UTC

Updated at

2022-04-28 06:04:10 UTC

NP-MRD ID

NP0061185

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinomycin HKI 0155

Description

N9-[(6S,9S,10R,13R,18aR)-11-hydroxy-2,5,9-trimethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18aS)-11,18-dihydroxy-9-(hydroxymethyl)-2,5,6,16-tetramethyl-1,4,7,14-tetraoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid 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. Actinomycin HKI 0155 is found in Streptomyces sp. HKI-0155. Based on a literature review very few articles have been published on N9-[(6S,9S,10R,13R,18aR)-11-hydroxy-2,5,9-trimethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18aS)-11,18-dihydroxy-9-(hydroxymethyl)-2,5,6,16-tetramethyl-1,4,7,14-tetraoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208042D          

 91 97  0  0  1  0            999 V2000
    9.0788    4.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
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M  END

     RDKit          3D

175181  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282208042D          

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    5.0005    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4830   -0.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3047    3.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8983    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0061185

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1NC(=O)[C@H](NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)N[C@@H]2[C@@H](CO)OC(=O)[C@@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3[C@@H](O)C[C@@H](C)N3C(=O)[C@H](NC2=O)C(C)C)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C61H84N12O18/c1-25(2)41-57(84)72-20-16-17-34(72)56(83)68(12)23-38(77)71(15)47(27(5)6)61(88)89-32(11)43(54(81)64-41)66-52(79)33-19-18-28(7)50-44(33)63-46-39(40(62)49(78)30(9)51(46)91-50)53(80)67-45-36(24-74)90-60(87)31(10)70(14)37(76)22-69(13)59(86)48-35(75)21-29(8)73(48)58(85)42(26(3)4)65-55(45)82/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,74-75H,16-17,20-24,62H2,1-15H3,(H,64,81)(H,65,82)(H,66,79)(H,67,80)/t29-,31-,32+,34-,35+,36-,41-,42-,43-,45-,47+,48+/m1/s1

> <INCHI_KEY>
TZPNOFMOLDGMSS-GIXBYJHXSA-N

> <FORMULA>
C61H84N12O18

> <MOLECULAR_WEIGHT>
1273.409

> <EXACT_MASS>
1272.602653913

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
130.14266844353102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N9-[(6S,9S,10R,13R,18aR)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18aS)-18-hydroxy-9-(hydroxymethyl)-2,5,6,16-tetramethyl-1,4,7,11,14-pentaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
-2.762410229666665

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.04791996899409

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.45830138131293

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981315709787957

> <JCHEM_POLAR_SURFACE_AREA>
396.0

> <JCHEM_REFRACTIVITY>
324.4564000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N9-[(6S,9S,10R,13R,18aR)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18aS)-18-hydroxy-9-(hydroxymethyl)-13-isopropyl-2,5,6,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      16.947   9.155   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      16.352   7.735   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      16.015  10.381   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      14.487  10.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.892   8.766   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      12.364   8.571   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      14.824   7.540   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      14.229   6.120   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.161   4.894   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.566   3.474   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.238   2.693   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      15.586   2.895   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      17.026   2.443   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.621   3.863   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.689   5.089   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      19.149   4.057   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      19.744   5.478   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.812   6.703   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      17.284   6.509   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0      19.407   8.124   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      18.475   9.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.935   8.318   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.279   5.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.632   3.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.315   3.052   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.188   1.518   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.284   6.517   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      18.046   1.864   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      19.486   1.411   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.363  -0.203   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      13.633   4.699   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      13.038   3.279   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.510   3.085   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.970   2.054   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.375   0.633   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.307  -0.592   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.712  -2.013   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      12.184  -2.207   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.589  -3.628   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.061  -3.822   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.129  -2.596   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.724  -1.176   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.252  -0.982   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      11.847   0.439   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0       8.792   0.050   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       9.387   1.470   0.000  0.00  0.00           O+0
HETATM   47  N   UNK     0       7.264  -0.145   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       6.332   1.081   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.737  -0.339   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.669  -1.565   0.000  0.00  0.00           O+0
HETATM   51  N   UNK     0       4.209  -0.534   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0       3.277   0.692   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.749   0.497   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.154  -0.923   0.000  0.00  0.00           O+0
HETATM   55  N   UNK     0       0.817   1.723   0.000  0.00  0.00           N+0
HETATM   56  C   UNK     0       1.412   3.143   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.940   3.338   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.872   2.112   0.000  0.00  0.00           O+0
HETATM   59  N   UNK     0       3.535   4.758   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       5.063   4.953   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.658   6.373   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       4.726   7.599   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0       7.186   6.567   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       8.118   5.342   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       7.523   3.921   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       5.995   3.727   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       8.455   2.696   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       7.860   1.275   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.334   0.832   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       9.646   5.536   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.578   4.310   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.241   6.956   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       7.781   7.988   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.603   5.984   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       0.245   4.148   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -1.071   3.349   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -0.718   1.850   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.681  -0.728   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.560  -1.784   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       3.614  -1.954   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      12.521  -4.853   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      15.835  -0.398   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      16.430   1.022   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      17.958   1.217   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      15.498   2.248   0.000  0.00  0.00           C+0
HETATM   86  N   UNK     0      16.093   3.668   0.000  0.00  0.00           N+0
HETATM   87  C   UNK     0      16.767  -1.624   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      12.701   5.925   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0      11.769   7.151   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      13.555  11.412   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      16.610  11.801   0.000  0.00  0.00           C+0
CONECT    1    2    3   21                                                  
CONECT    2    1                                                            
CONECT    3    1    4   91                                                  
CONECT    4    3    5   90                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   88                                                  
CONECT    9    8   10   31                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25                                                  
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20    1                                                       
CONECT   22   20                                                            
CONECT   23   17   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   16   26                                                  
CONECT   26   25                                                            
CONECT   27   23                                                            
CONECT   28   13   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31    9   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   85                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   82                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40   81                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43   35                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   68                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   78                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   77                                                  
CONECT   56   55   57   75                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   74                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   73                                                  
CONECT   64   63   65   70                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   48   69                                                  
CONECT   69   68                                                            
CONECT   70   64   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   63                                                            
CONECT   74   59                                                            
CONECT   75   56   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   55                                                       
CONECT   78   52   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   39                                                            
CONECT   82   36   83   87                                                  
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   34   86                                                  
CONECT   86   85                                                            
CONECT   87   82                                                            
CONECT   88    8   89                                                       
CONECT   89   88                                                            
CONECT   90    4                                                            
CONECT   91    3                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  194    0
END

View in JSmol

Synonyms

Value

Source

N9-[(6S,9S,10R,13R,18AR)-11-hydroxy-2,5,9-trimethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18as)-11,18-dihydroxy-9-(hydroxymethyl)-2,5,6,16-tetramethyl-1,4,7,14-tetraoxo-13-(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate

Generator

Chemical Formula

C₆₁H₈₄N₁₂O₁₈

Average Mass

1273.4090 Da

Monoisotopic Mass

1272.60265 Da

IUPAC Name

N9-[(6S,9S,10R,13R,18aR)-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18aS)-18-hydroxy-9-(hydroxymethyl)-2,5,6,16-tetramethyl-1,4,7,11,14-pentaoxo-13-(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboxamide

Traditional Name

N9-[(6S,9S,10R,13R,18aR)-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-N1-[(6R,9S,10R,13R,16R,18S,18aS)-18-hydroxy-9-(hydroxymethyl)-13-isopropyl-2,5,6,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1NC(=O)[C@H](NC(=O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(=O)N[C@@H]2[C@@H](CO)OC(=O)[C@@H](C)N(C)C(=O)CN(C)C(=O)[C@@H]3[C@@H](O)C[C@@H](C)N3C(=O)[C@H](NC2=O)C(C)C)[C@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C61H84N12O18/c1-25(2)41-57(84)72-20-16-17-34(72)56(83)68(12)23-38(77)71(15)47(27(5)6)61(88)89-32(11)43(54(81)64-41)66-52(79)33-19-18-28(7)50-44(33)63-46-39(40(62)49(78)30(9)51(46)91-50)53(80)67-45-36(24-74)90-60(87)31(10)70(14)37(76)22-69(13)59(86)48-35(75)21-29(8)73(48)58(85)42(26(3)4)65-55(45)82/h18-19,25-27,29,31-32,34-36,41-43,45,47-48,74-75H,16-17,20-24,62H2,1-15H3,(H,64,81)(H,65,82)(H,66,79)(H,67,80)/t29-,31-,32+,34-,35+,36-,41-,42-,43-,45-,47+,48+/m1/s1

InChI Key

TZPNOFMOLDGMSS-GIXBYJHXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. HKI-0155	Bacteria	KNApSAcK

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
Phenoxazine
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Cyclic ketone
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.59	ALOGPS
logP	-2.8	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	10.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	396 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	324.46 m³·mol⁻¹	ChemAxon
Polarizability	130.14 Å³	ChemAxon
Number of Rings	7	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

163027880

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Actinomycin HKI 0155 (NP0061185)

MOL for NP0061185 (Actinomycin HKI 0155)

3D MOL for NP0061185 (Actinomycin HKI 0155)

3D SDF for NP0061185 (Actinomycin HKI 0155)

3D-SDF for NP0061185 (Actinomycin HKI 0155)

PDB for NP0061185 (Actinomycin HKI 0155)

3D PDB for NP0061185 (Actinomycin HKI 0155)

SMILES for NP0061185 (Actinomycin HKI 0155)

INCHI for NP0061185 (Actinomycin HKI 0155)

Structure for NP0061185 (Actinomycin HKI 0155)

3D Structure for NP0061185 (Actinomycin HKI 0155)