NP-MRD: Showing NP-Card for n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid (NP0167730)

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Record Information

Version

2.0

Created at

2022-09-03 03:23:32 UTC

Updated at

2022-09-03 03:23:33 UTC

NP-MRD ID

NP0167730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

Description

N1,N9-bis[(13R,18aS)-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]-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. n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid is found in Streptomyces griseoruber, Streptomyces griseus, Streptomyces lividans and Streptomyces parvulus. Based on a literature review very few articles have been published on N1,N9-bis[(13R,18aS)-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205232D          

 90 96  0  0  1  0            999 V2000
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M  END

     RDKit          3D

176182  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032205232D          

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   10.3674    5.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1755    4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3966    4.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0777    3.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5771    2.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3955    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2582    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5760    1.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4398    2.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3025    1.2043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2094   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5726   -0.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7553    0.3706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4364   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9358   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2317   -0.1617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4375    0.9230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739    1.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5748    1.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0743    1.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8938    2.5489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    3.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    3.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    4.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8495    3.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1684    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1673    2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668    2.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116    1.9965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    1.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005    0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -1.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0721   -1.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3899   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0710   -2.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0167730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1N=C(O)C(N=C(O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33?,34?,36-,37-,42+,43+,44?,45?,48?,49?/m0/s1

> <INCHI_KEY>
RJURFGZVJUQBHK-QHYAFWOASA-N

> <FORMULA>
C62H86N12O16

> <MOLECULAR_WEIGHT>
1255.438

> <EXACT_MASS>
1254.628474737

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
131.19068853260995

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N9-bis[(13R,18aS)-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.181534054666666

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.5198382003078135

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.944833069394937

> <JCHEM_PKA_STRONGEST_BASIC>
1.187007483274744

> <JCHEM_POLAR_SURFACE_AREA>
369.49999999999994

> <JCHEM_REFRACTIVITY>
328.2584000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N1,N9-bis[(13R,18aS)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      12.521  -4.853   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.589  -3.628   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.184  -2.207   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.712  -2.013   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.307  -0.592   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.747  -1.045   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      16.767  -1.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      16.430   1.022   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.410   1.601   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.970   2.054   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.950   2.632   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.510   3.085   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      13.633   4.699   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      15.161   4.894   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.229   6.120   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.701   5.925   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      14.824   7.540   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      16.352   7.735   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.419   8.960   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.103  11.028   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.892   8.766   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.947   9.155   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.015  10.381   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0      18.475   9.349   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      19.352  10.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.827  10.171   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.861   8.632   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.407   8.124   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.812   6.703   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      17.284   6.509   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0      19.744   5.478   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      21.272   5.672   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.149   4.057   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.081   2.832   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.609   3.026   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0      19.486   1.411   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      20.418   0.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.958   1.217   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.363  -0.203   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.835  -0.398   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.295  -1.429   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.026   2.443   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.621   3.863   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      15.498   2.248   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      14.566   3.474   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.038   3.279   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.375   0.633   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      11.847   0.439   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      11.252  -0.982   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.724  -1.176   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.792   0.050   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       9.387   1.470   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       7.264  -0.145   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       6.332   1.081   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       5.737  -0.339   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       6.669  -1.565   0.000  0.00  0.00           O+0
HETATM   57  N   UNK     0       4.209  -0.534   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       3.277   0.692   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       2.681  -0.728   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.154  -0.923   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.614  -1.954   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       1.749   0.497   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       0.432  -0.302   0.000  0.00  0.00           O+0
HETATM   64  N   UNK     0       0.817   1.723   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -0.718   1.850   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -1.071   3.349   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.245   4.148   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.412   3.143   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.940   3.338   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       3.872   2.112   0.000  0.00  0.00           O+0
HETATM   71  N   UNK     0       3.535   4.758   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0       2.603   5.984   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       5.063   4.953   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       5.658   6.373   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       4.726   7.599   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0       7.186   6.567   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       7.781   7.988   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       8.118   5.342   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       9.646   5.536   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      10.578   4.310   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      10.241   6.956   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       7.523   3.921   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0       5.995   3.727   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       8.455   2.696   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       7.860   1.275   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       9.334   0.832   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       9.129  -2.596   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0       7.601  -2.791   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0      10.061  -3.822   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       9.466  -5.242   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   89                                                  
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   47                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   24   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   14   46                                                  
CONECT   46   45                                                            
CONECT   47   10    5   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48    3   50                                                  
CONECT   50   49   51   87                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55   85                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   58   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   68                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   64   69                                                  
CONECT   69   68   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   82                                                  
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79                                                            
CONECT   82   78   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82   85                                                       
CONECT   85   84   54   86                                                  
CONECT   86   85                                                            
CONECT   87   50   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87    2   90                                                  
CONECT   90   89                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  192    0
END

View in JSmol

Synonyms

Value	Source
N1,N9-Bis[(13R,18as)-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]-2-amino-4,6-dimethyl-3-oxo-3H-phenoxazine-1,9-dicarboximidate	Generator

Chemical Formula

C₆₂H₈₆N₁₂O₁₆

Average Mass

1255.4380 Da

Monoisotopic Mass

1254.62847 Da

IUPAC Name

Traditional Name

N1,N9-bis[(13R,18aS)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3H,6H,9H,10H,13H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1N=C(O)C(N=C(O)C2=C3N=C4C(OC3=C(C)C=C2)=C(C)C(=O)C(N)=C4C(O)=NC2C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](N=C2O)C(C)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C62H86N12O16/c1-27(2)42-59(84)73-23-17-19-36(73)57(82)69(13)25-38(75)71(15)48(29(5)6)61(86)88-33(11)44(55(80)65-42)67-53(78)35-22-21-31(9)51-46(35)64-47-40(41(63)50(77)32(10)52(47)90-51)54(79)68-45-34(12)89-62(87)49(30(7)8)72(16)39(76)26-70(14)58(83)37-20-18-24-74(37)60(85)43(28(3)4)66-56(45)81/h21-22,27-30,33-34,36-37,42-45,48-49H,17-20,23-26,63H2,1-16H3,(H,65,80)(H,66,81)(H,67,78)(H,68,79)/t33?,34?,36-,37-,42+,43+,44?,45?,48?,49?/m0/s1

InChI Key

RJURFGZVJUQBHK-QHYAFWOASA-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

Species Name	Source	Reference
Streptomyces griseoruber	LOTUS Database	35616633
Streptomyces griseus	LOTUS Database	35616633
Streptomyces lividans	LOTUS Database	35616633
Streptomyces parvulus	LOTUS Database	35616633

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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Benzenoid
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Cyclic carboximidic acid
Lactone
Cyclic ketone
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Amine
Organic oxide
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Primary amine
Organonitrogen compound
Organooxygen compound
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	3.19	ALOGPS
logP	3.18	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	2.94	ChemAxon
pKa (Strongest Basic)	1.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	369.5 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	328.26 m³·mol⁻¹	ChemAxon
Polarizability	131.19 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

25203065

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid (NP0167730)

MOL for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D MOL for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D SDF for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D-SDF for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

PDB for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D PDB for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

SMILES for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

INCHI for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

Structure for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)

3D Structure for NP0167730 (n1,n9-bis[(13r,18as)-11-hydroxy-6,13-diisopropyl-2,5,9-trimethyl-1,4,7,14-tetraoxo-3h,6h,9h,10h,13h,16h,17h,18h,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboximidic acid)