NP-MRD: Showing NP-Card for Maremycin F (NP0025452)

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Record Information

Version

2.0

Created at

2021-06-19 17:34:35 UTC

Updated at

2021-06-29 23:50:25 UTC

NP-MRD ID

NP0025452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Maremycin F

Provided By

JEOL Database JEOL Logo

Description

Maremycin F is found in Streptomyces sp. and Streptomyces sp.(GT051237). Maremycin F was first documented in 2001 (Tang, Y.-Q., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

 51 55  0  0  0  0            999 V2000
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    0.2673    0.6372    0.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119343D          

 51 55  0  0  0  0            999 V2000
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   -0.6315   -3.9117   -3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.8503   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.1350   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  2  0  0  0  0
  2  3  1  0  0  0  0
 30 29  2  0  0  0  0
 29 28  1  0  0  0  0
 30 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  2  0  0  0  0
 15 14  2  0  0  0  0
 15 20  1  0  0  0  0
 28 27  2  0  0  0  0
 25 23  1  0  0  0  0
 23 21  1  0  0  0  0
 14 18  1  0  0  0  0
 18 17  1  0  0  0  0
 17 16  1  0  0  0  0
 16 15  1  0  0  0  0
 20 21  1  1  0  0  0
 18 19  2  0  0  0  0
 20 30  1  0  0  0  0
  5  6  2  0  0  0  0
 20  2  1  0  0  0  0
  7  8  1  0  0  0  0
 21 22  2  0  0  0  0
  9  8  1  6  0  0  0
 27 26  1  0  0  0  0
  9 10  1  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
 13  3  2  0  0  0  0
  9 11  2  0  0  0  0
  2 34  1  1  0  0  0
 28 50  1  0  0  0  0
 27 49  1  0  0  0  0
 26 48  1  0  0  0  0
 29 51  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
  4 35  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C(=NC2=C1[C@@]([H])(C([H])([H])[H])[C@]1(C(=O)N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])[H])C1=C2C(=O)C([H])([H])C1([H])[H])C([H])([H])[S@](=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O4S/c1-11-18-19(23-14(10-30(3)29)20(27)24-18)17-13(8-9-16(17)26)22(11)12-6-4-5-7-15(12)25(2)21(22)28/h4-7,11H,8-10H2,1-3H3,(H,24,27)/t11-,22-,30-/m1/s1

> <INCHI_KEY>
CHBPKOUSULUSHV-UVUKTURTSA-N

> <FORMULA>
C22H21N3O4S

> <MOLECULAR_WEIGHT>
423.49

> <EXACT_MASS>
423.125277342

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
43.6647202842457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6S)-2-{[(R)-methanesulfinyl]methyl}-1',5-dimethyl-1',2',3,4,5,7,8,9-octahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
-0.39406095099999866

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.675899568366052

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.039326900538848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.65212008347254

> <JCHEM_POLAR_SURFACE_AREA>
95.90999999999998

> <JCHEM_REFRACTIVITY>
115.69919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6S)-2-[(R)-methanesulfinylmethyl]-1',5-dimethyl-4,5,7,8-tetrahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 55  0  0  0  0  0  0  0  0999 V2000
   -0.4888   -0.5427    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.6372    0.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6178    1.8621    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.0990    1.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    3.1952    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    3.4455    1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.0939    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    5.3068   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    6.7141    0.7812 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9049    7.0763   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    7.8426    0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    3.8498   -0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    2.7485   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.5511   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.3995   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.3977   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    2.7840   -2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    3.4742   -2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    4.6470   -2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.2017   -0.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3746   -0.5640    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.1201    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -1.8362   -0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -2.8464   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.0084   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -3.1226   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -3.0528   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.8838   -2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.7656   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.8432   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -1.4162    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.8382    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.2825    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.9777    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.4880    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    5.5745   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    5.1049    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    8.0213    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    6.2891   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    7.1726   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.6216   -2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.2331   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.3193   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.7300   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -3.1116   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -2.4778    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -3.7295    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -4.0288   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -3.9117   -3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.8503   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.1350   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  2  0
  2  3  1  0
 30 29  2  0
 29 28  1  0
 30 25  1  0
 13 14  1  0
 13 12  1  0
  3  4  1  0
  4  5  1  0
  5  7  1  0
  7 12  2  0
 15 14  2  0
 15 20  1  0
 28 27  2  0
 25 23  1  0
 23 21  1  0
 14 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 20 21  1  1
 18 19  2  0
 20 30  1  0
  5  6  2  0
 20  2  1  0
  7  8  1  0
 21 22  2  0
  9  8  1  6
 27 26  1  0
  9 10  1  0
 23 24  1  0
  2  1  1  0
 13  3  2  0
  9 11  2  0
  2 34  1  1
 28 50  1  0
 27 49  1  0
 26 48  1  0
 29 51  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
  4 35  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.489  -0.543   1.486  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.267   0.637   0.846  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.618   1.862   0.575  0.00  0.00           C+0
HETATM    4  N   UNK     0      -1.712   2.099   1.378  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.522   3.195   1.206  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.490   3.446   1.903  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.121   4.094   0.042  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.966   5.307  -0.209  0.00  0.00           C+0
HETATM    9  S   UNK     0      -2.388   6.714   0.781  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.905   7.076  -0.197  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.353   7.843   0.565  0.00  0.00           O+0
HETATM   12  N   UNK     0      -1.082   3.850  -0.704  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.325   2.749  -0.404  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.856   2.551  -1.196  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.539   1.399  -1.242  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.692   1.398  -2.196  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.671   2.784  -2.832  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.536   3.474  -2.127  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.242   4.647  -2.307  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.113   0.202  -0.417  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.375  -0.564   0.093  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.229  -0.120   0.846  0.00  0.00           O+0
HETATM   23  N   UNK     0       2.351  -1.836  -0.485  0.00  0.00           N+0
HETATM   24  C   UNK     0       3.353  -2.846  -0.267  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.230  -2.008  -1.302  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.863  -3.123  -2.034  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.314  -3.053  -2.784  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.093  -1.884  -2.791  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.710  -0.766  -2.047  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.458  -0.843  -1.301  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.160  -1.416   1.607  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.362  -0.838   0.895  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.841  -0.283   2.490  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.978   0.978   1.615  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.956   1.488   2.147  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.941   5.574  -1.270  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.007   5.105   0.060  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.485   8.021   0.157  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.163   6.289  -0.054  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.163   7.173  -1.254  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.582   0.622  -2.960  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.642   1.233  -1.676  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.607   3.319  -2.653  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.464   2.730  -3.905  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.813  -3.112  -1.224  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.129  -2.478   0.409  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.886  -3.729   0.179  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.458  -4.029  -2.037  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.632  -3.912  -3.371  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.004  -1.850  -3.385  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.316   0.135  -2.063  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3   20    1   34                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5   12    8                                                  
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   11                                                  
CONECT   10    9   38   39   40                                             
CONECT   11    9                                                            
CONECT   12   13    7                                                       
CONECT   13   14   12    3                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   20   16                                                  
CONECT   16   17   15   41   42                                             
CONECT   17   18   16   43   44                                             
CONECT   18   14   17   19                                                  
CONECT   19   18                                                            
CONECT   20   15   21   30    2                                             
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23   25   21   24                                                  
CONECT   24   23   45   46   47                                             
CONECT   25   26   30   23                                                  
CONECT   26   25   27   48                                                  
CONECT   27   28   26   49                                                  
CONECT   28   29   27   50                                                  
CONECT   29   30   28   51                                                  
CONECT   30   29   25   20                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   24                                                            
CONECT   46   24                                                            
CONECT   47   24                                                            
CONECT   48   26                                                            
CONECT   49   27                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

RDKit          3D

51 55  0  0  0  0  0  0  0  0999 V2000
   -0.4888   -0.5427    1.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2673    0.6372    0.8455 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6178    1.8621    0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    2.0990    1.3778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5224    3.1952    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899    3.4455    1.9031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1213    4.0939    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9663    5.3068   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878    6.7141    0.7812 S   0  0  0  0  0  4  0  0  0  0  0  0
   -0.9049    7.0763   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535    7.8426    0.5648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    3.8498   -0.7043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253    2.7485   -0.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562    2.5511   -1.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5388    1.3995   -1.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    1.3977   -2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6708    2.7840   -2.8322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362    3.4742   -2.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    4.6470   -2.3068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1132    0.2017   -0.4171 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3746   -0.5640    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   -0.1201    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -1.8362   -0.4848 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -2.8464   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298   -2.0084   -1.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8627   -3.1226   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140   -3.0528   -2.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0930   -1.8838   -2.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.7656   -2.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580   -0.8432   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -1.4162    1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -0.8382    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412   -0.2825    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781    0.9777    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.4880    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9412    5.5745   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0069    5.1049    0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    8.0213    0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1629    6.2891   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    7.1726   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.6216   -2.9601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.2331   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    3.3193   -2.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    2.7300   -3.9048 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -3.1116   -1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1292   -2.4778    0.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8856   -3.7295    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -4.0288   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -3.9117   -3.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041   -1.8503   -3.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    0.1350   -2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 25  2  0
  2  3  1  0
 30 29  2  0
 29 28  1  0
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 13 14  1  0
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  3  4  1  0
  4  5  1  0
  5  7  1  0
  7 12  2  0
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 25 23  1  0
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 14 18  1  0
 18 17  1  0
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  5  6  2  0
 20  2  1  0
  7  8  1  0
 21 22  2  0
  9  8  1  6
 27 26  1  0
  9 10  1  0
 23 24  1  0
  2  1  1  0
 13  3  2  0
  9 11  2  0
  2 34  1  1
 28 50  1  0
 27 49  1  0
 26 48  1  0
 29 51  1  0
 24 45  1  0
 24 46  1  0
 24 47  1  0
  4 35  1  0
 17 43  1  0
 17 44  1  0
 16 41  1  0
 16 42  1  0
  8 36  1  0
  8 37  1  0
 10 38  1  0
 10 39  1  0
 10 40  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₁N₃O₄S

Average Mass

423.4900 Da

Monoisotopic Mass

423.12528 Da

IUPAC Name

(5S,6S)-2-{[(R)-methanesulfinyl]methyl}-1',5-dimethyl-1',2',3,4,5,7,8,9-octahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione

Traditional Name

(5S,6S)-2-[(R)-methanesulfinylmethyl]-1',5-dimethyl-4,5,7,8-tetrahydrospiro[cyclopenta[f]quinoxaline-6,3'-indole]-2',3,9-trione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)C(=NC2=C1[C@@]([H])(C([H])([H])[H])[C@]1(C(=O)N(C3=C([H])C([H])=C([H])C([H])=C13)C([H])([H])[H])C1=C2C(=O)C([H])([H])C1([H])[H])C([H])([H])[S@](=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H21N3O4S/c1-11-18-19(23-14(10-30(3)29)20(27)24-18)17-13(8-9-16(17)26)22(11)12-6-4-5-7-15(12)25(2)21(22)28/h4-7,11H,8-10H2,1-3H3,(H,24,27)/t11-,22-,30-/m1/s1

InChI Key

CHBPKOUSULUSHV-UVUKTURTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp.	JEOL database	Tang, Y.-Q., et al, Eur. J. Org. Chem. 2001, 261
Streptomyces sp.(GT051237)	Bacteria	KNApSAcK

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	1.61	ALOGPS
logP	-0.39	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	10.04	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	115.7 m³·mol⁻¹	ChemAxon
Polarizability	43.66 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tang, Y.-Q., et al. (2001). Tang, Y.-Q., et al, Eur. J. Org. Chem. 2001, 261. Eur. J. Org. Chem..

Showing NP-Card for Maremycin F (NP0025452)

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