NP-MRD: Showing NP-Card for Indimicin B (NP0013112)

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Record Information

Version

2.0

Created at

2021-01-05 22:34:35 UTC

Updated at

2021-07-15 17:13:36 UTC

NP-MRD ID

NP0013112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Indimicin B

Provided By

NPAtlas

Description

Indimicin B is found in Streptomyces. Indimicin B was first documented in 2014 (PMID: 25069084). Based on a literature review very few articles have been published on Indimicin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119333D          

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  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  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
 28 29  1  0  0  0  0
  6  2  1  0  0  0  0
 19  8  1  0  0  0  0
 29 20  2  0  0  0  0
 29  3  1  0  0  0  0
 16 10  1  0  0  0  0
 28 22  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  5 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 11 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  6  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C(Cl)C([H])=C2C2=C1[C@@]1([H])N(C3=C([H])C([H])=C(Cl)C([H])=C3[C@]1(C1=C([H])N(C(=C21)C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H21Cl2N3/c1-12-20-17(11-28(12)3)24(2)16-10-14(26)6-8-19(16)29(4)23(24)22-21(20)15-9-13(25)5-7-18(15)27-22/h5-11,23,27H,1-4H3/t23-,24+/m1/s1

> <INCHI_KEY>
KAAWANRWHLWZFV-RPWUZVMVSA-N

> <FORMULA>
C24H21Cl2N3

> <MOLECULAR_WEIGHT>
422.35

> <EXACT_MASS>
421.1112531

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73477198391625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,10S)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

> <ALOGPS_LOGP>
6.45

> <JCHEM_LOGP>
6.186149533999999

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.873425236003122

> <JCHEM_PKA_STRONGEST_BASIC>
1.3833723120221095

> <JCHEM_POLAR_SURFACE_AREA>
23.96

> <JCHEM_REFRACTIVITY>
131.99510000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,10S)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
    2.6541    2.7783    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    2.3489    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    1.1057    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.2452   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    2.5945   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    3.2399    0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    4.6660    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.1780   -0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0718    0.5907   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -0.0699    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    0.7692    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.2727    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518    1.3720    2.4758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -1.0763    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -1.9098    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.4121    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -2.1137   -0.3950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -3.5515   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.1348   -0.9926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5853   -1.2495   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -2.3842   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -2.0944    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -2.9286    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.4400    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -1.1095    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -0.3713    1.8669 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.2739    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.7382    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2192   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    3.9144    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    2.5285    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    2.5464    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    3.1102   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    5.1799   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    4.9409    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    5.0704    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.1292   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7272   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.6146   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    1.8261    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.5023    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -2.9754    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -3.8359   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -4.0400    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -3.9607   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.4248   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.3617   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -3.9901    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -3.0673    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.7445    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  6  2  1  0
 19  8  1  0
 29 20  2  0
 29  3  1  0
 16 10  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  6
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.654   2.778   0.818  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.317   2.349   0.356  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.824   1.106   0.033  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.496   1.245  -0.393  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.768   2.595  -0.313  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.308   3.240   0.132  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.392   4.666   0.349  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.404   0.178  -0.809  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.072   0.591  -2.131  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.509  -0.070   0.138  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.407   0.769   0.816  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.369   0.273   1.667  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -5.452   1.372   2.476  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -4.490  -1.076   1.889  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.620  -1.910   1.233  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.631  -1.412   0.360  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.657  -2.114  -0.395  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.592  -3.551  -0.514  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.785  -1.135  -0.993  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.585  -1.250  -0.472  0.00  0.00           C+0
HETATM   21  N   UNK     0       1.294  -2.384  -0.387  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.506  -2.094   0.117  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.574  -2.929   0.398  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.742  -2.440   0.931  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.855  -1.109   1.190  0.00  0.00           C+0
HETATM   26 Cl   UNK     0       6.286  -0.371   1.867  0.00  0.00          Cl+0
HETATM   27  C   UNK     0       3.768  -0.274   0.902  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.600  -0.738   0.371  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.379  -0.219  -0.008  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.699   3.914   0.795  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.440   2.529   0.059  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.877   2.546   1.859  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.697   3.110  -0.564  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.836   5.180  -0.529  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.016   4.941   1.226  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.644   5.070   0.456  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.822  -0.129  -2.457  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.234   0.727  -2.876  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.459   1.615  -1.951  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.293   1.826   0.625  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.239  -1.502   2.555  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.710  -2.975   1.405  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.172  -3.836  -1.512  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.069  -4.040   0.327  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.639  -3.961  -0.488  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.741  -1.425  -2.088  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.016  -3.362  -0.648  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.534  -3.990   0.210  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.603  -3.067   1.163  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.866   0.745   1.131  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3    6                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6   33                                                  
CONECT    6    5    7    2                                                  
CONECT    7    6   34   35   36                                             
CONECT    8    4    9   10   19                                             
CONECT    9    8   37   38   39                                             
CONECT   10    8   11   16                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   41                                                  
CONECT   15   14   16   42                                                  
CONECT   16   15   17   10                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   43   44   45                                             
CONECT   19   17   20    8   46                                             
CONECT   20   19   21   29                                                  
CONECT   21   20   22   47                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   49                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   50                                                  
CONECT   28   27   29   22                                                  
CONECT   29   28   20    3                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   11                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   21                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   27                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

RDKit          3D

50 55  0  0  0  0  0  0  0  0999 V2000
    2.6541    2.7783    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    2.3489    0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    1.1057    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962    1.2452   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7681    2.5945   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    3.2399    0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    4.6660    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.1780   -0.8094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0718    0.5907   -2.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -0.0699    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    0.7692    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3693    0.2727    1.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518    1.3720    2.4758 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4901   -1.0763    1.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -1.9098    1.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -1.4121    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572   -2.1137   -0.3950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920   -3.5515   -0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7845   -1.1348   -0.9926 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5853   -1.2495   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2936   -2.3842   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5055   -2.0944    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -2.9286    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422   -2.4400    0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -1.1095    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -0.3713    1.8669 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -0.2739    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005   -0.7382    0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3793   -0.2192   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6990    3.9144    0.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4397    2.5285    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    2.5464    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974    3.1102   -0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    5.1799   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0160    4.9409    1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    5.0704    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217   -0.1292   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2343    0.7272   -2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    1.6146   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    1.8261    0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393   -1.5023    2.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7102   -2.9754    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1717   -3.8359   -1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -4.0400    0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6393   -3.9607   -0.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7406   -1.4248   -2.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.3617   -0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -3.9901    0.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6032   -3.0673    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8664    0.7445    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  6
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
  6  2  1  0
 19  8  1  0
 29 20  2  0
 29  3  1  0
 16 10  1  0
 28 22  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  5 33  1  0
  7 34  1  0
  7 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 11 40  1  0
 14 41  1  0
 15 42  1  0
 18 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  6
 21 47  1  0
 23 48  1  0
 24 49  1  0
 27 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₂₁Cl₂N₃

Average Mass

422.3500 Da

Monoisotopic Mass

421.11125 Da

IUPAC Name

(2S,10S)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

Traditional Name

(2S,10S)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),4,6,8,11,14,17,19,21-nonaene

CAS Registry Number

Not Available

SMILES

CN1C=C2C(=C1C)C1=C(NC3=C1C=C(Cl)C=C3)[C@H]1N(C)C3=C(C=C(Cl)C=C3)[C@@]21C

InChI Identifier

InChI=1S/C24H21Cl2N3/c1-12-20-17(11-28(12)3)24(2)16-10-14(26)6-8-19(16)29(4)23(24)22-21(20)15-9-13(25)5-7-18(15)27-22/h5-11,23,27H,1-4H3/t23-,24+/m1/s1

InChI Key

KAAWANRWHLWZFV-RPWUZVMVSA-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	NPAtlas	25069084

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	6.45	ALOGPS
logP	6.19	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	14.87	ChemAxon
pKa (Strongest Basic)	1.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.96 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	132 m³·mol⁻¹	ChemAxon
Polarizability	46.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017277

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34981279

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86342739

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang W, Ma L, Li S, Liu Z, Chen Y, Zhang H, Zhang G, Zhang Q, Tian X, Yuan C, Zhang S, Zhang W, Zhang C: Indimicins A-E, Bisindole Alkaloids from the Deep-Sea-Derived Streptomyces sp. SCSIO 03032. J Nat Prod. 2014 Aug 22;77(8):1887-92. doi: 10.1021/np500362p. [PubMed:25069084 ]

Showing NP-Card for Indimicin B (NP0013112)

MOL for NP0013112 (Indimicin B)

3D MOL for NP0013112 (Indimicin B)

3D SDF for NP0013112 (Indimicin B)

3D-SDF for NP0013112 (Indimicin B)

PDB for NP0013112 (Indimicin B)

3D PDB for NP0013112 (Indimicin B)

SMILES for NP0013112 (Indimicin B)

INCHI for NP0013112 (Indimicin B)

Structure for NP0013112 (Indimicin B)

3D Structure for NP0013112 (Indimicin B)