NP-MRD: Showing NP-Card for Qinimycin C (NP0016110)

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Record Information

Version

2.0

Created at

2021-01-06 01:10:52 UTC

Updated at

2021-07-15 17:21:48 UTC

NP-MRD ID

NP0016110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Qinimycin C

Provided By

NPAtlas

Description

Qinimycin C is found in Streptomyces. Based on a literature review very few articles have been published on 2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0¹,¹⁰.0³,⁸]Pentadeca-3,5,7-trien-13-yl]acetic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117263D          

 65 69  0  0  0  0            999 V2000
    2.4348    2.7950    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.4546    0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2695   -1.4985   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.8074   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.8734   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -3.7638   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117263D          

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    5.2500    0.5596   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    2.6211   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.3769    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.3430    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8024    0.2961    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -0.4936   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 14 15  1  1  0  0  0
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 16 17  1  0  0  0  0
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 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31  2  1  0  0  0  0
 11  5  1  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 27 14  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  2 38  1  1  0  0  0
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 34 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])[C@@]1([H])O[C@]([H])(C([H])([H])[H])[C@]23O[C@]2(C(=O)C2=C(C(O[H])=C([H])C([H])=C2[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2([H])[H])[C@]3([H])O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11-,13+,15-,16-,20+,22+,23-,24+/m1/s1

> <INCHI_KEY>
IJWOGEDUGWKPMP-HEIGYANFSA-N

> <FORMULA>
C24H31NO9

> <MOLECULAR_WEIGHT>
477.51

> <EXACT_MASS>
477.199881582

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
49.039884657965416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
-2.2790003687886027

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.223750371960296

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0637889306795336

> <JCHEM_PKA_STRONGEST_BASIC>
8.459882063595137

> <JCHEM_POLAR_SURFACE_AREA>
149.29000000000002

> <JCHEM_REFRACTIVITY>
117.50939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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    5.8969    0.1232    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8075   -2.8658   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -4.8539   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2138   -0.4530    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
  5  6  2  0
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  7  8  2  0
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  8 10  1  0
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 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
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 22 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
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 32 34  1  0
 31  2  1  0
 11  5  1  0
 16 14  1  0
 17 10  1  0
 27 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  4 39  1  1
  6 40  1  0
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  9 42  1  0
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 19 45  1  6
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 27 53  1  1
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 29 55  1  0
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 30 57  1  0
 30 58  1  0
 31 59  1  6
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  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       2.435   2.795   0.636  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.970   1.455   0.183  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.938   0.849  -0.556  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.212  -0.418  -0.867  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.270  -1.498  -0.994  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.745  -2.807  -1.262  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.897  -3.873  -1.276  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.462  -3.764  -1.035  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.273  -4.896  -1.064  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.943  -2.503  -0.776  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.073  -1.396  -0.763  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.703  -0.086  -0.605  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.161   0.878  -1.162  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.947   0.005   0.200  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.908  -0.833   1.377  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.749  -1.109   0.258  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.380  -2.374  -0.481  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.080  -2.519  -1.667  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.216  -0.900   0.444  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.765  -2.194   1.063  0.00  0.00           C+0
HETATM   21  O   UNK     0      -4.520   0.117   1.319  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.816   1.266   1.198  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.850   2.345   0.777  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.895   2.476   1.794  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.652   3.074   2.868  0.00  0.00           O+0
HETATM   26  O   UNK     0      -7.176   1.956   1.620  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.663   1.311   0.274  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.142   1.641  -1.007  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.515  -0.635  -1.627  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.191   0.696  -1.867  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.244   1.551  -0.606  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.434   1.396   0.125  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.695   2.360   1.158  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.897   0.123   0.498  0.00  0.00           C+0
HETATM   35  H   UNK     0       2.459   2.928   1.737  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.399   2.999   0.243  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.065   3.575   0.138  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.083   0.832   1.100  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.641  -0.729   0.222  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.808  -2.866  -1.447  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.334  -4.854  -1.491  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.257  -4.806  -0.902  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.683  -3.209   0.195  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.637  -2.163  -2.462  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.707  -0.799  -0.541  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.023  -2.669   1.715  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.100  -2.892   0.266  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.663  -1.994   1.684  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.467   1.554   2.223  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.367   3.295   0.556  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.333   2.007  -0.190  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.590   1.435   2.386  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.988   2.148   0.619  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.380   2.609  -1.075  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.235  -1.274  -1.106  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.340  -1.130  -2.603  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.705   1.258  -2.691  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.250   0.560  -2.211  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.255   2.621  -1.001  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.335   3.377   0.923  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.755   2.343   1.463  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.120   2.009   2.065  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.802   0.296   1.165  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.325  -0.494  -0.327  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.214  -0.453   1.173  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3   31   38                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   29   39                                             
CONECT    5    4    6   11                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   41                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   42                                                       
CONECT   10    8   11   17                                                  
CONECT   11   10   12    5                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16   27                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   19   14                                             
CONECT   17   16   18   10   43                                             
CONECT   18   17   44                                                       
CONECT   19   16   20   21   45                                             
CONECT   20   19   46   47   48                                             
CONECT   21   19   22                                                       
CONECT   22   21   23   27   49                                             
CONECT   23   22   24   50   51                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   52                                                       
CONECT   27   22   28   14   53                                             
CONECT   28   27   54                                                       
CONECT   29    4   30   55   56                                             
CONECT   30   29   31   57   58                                             
CONECT   31   30   32    2   59                                             
CONECT   32   31   33   34                                                  
CONECT   33   32   60   61   62                                             
CONECT   34   32   63   64   65                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    9                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    2.4348    2.7950    0.6357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    1.4546    0.1830 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9382    0.8488   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -0.4178   -0.8669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2695   -1.4985   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.8074   -1.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972   -3.8734   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4623   -3.7638   -1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -4.8962   -1.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426   -2.5035   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0730   -1.3957   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7033   -0.0862   -0.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.8784   -1.1616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9473    0.0045    0.2000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9078   -0.8329    1.3771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -1.1087    0.2578 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3795   -2.3737   -0.4810 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0803   -2.5190   -1.6666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2160   -0.9000    0.4441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7649   -2.1941    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    0.1167    1.3188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8164    1.2665    1.1979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8496    2.3446    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8948    2.4756    1.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6517    3.0740    2.8677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763    1.9559    1.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6632    1.3113    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1416    1.6405   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152   -0.6354   -1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1905    0.6963   -1.8674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2440    1.5512   -0.6058 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4341    1.3959    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    2.3600    1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8969    0.1232    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    2.9280    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9993    0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    3.5750    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0829    0.8318    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6410   -0.7289    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.8658   -1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3344   -4.8539   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569   -4.8058   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825   -3.2089    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -2.1634   -2.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072   -0.7994   -0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0231   -2.6694    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0998   -2.8920    0.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6634   -1.9939    1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    1.5537    2.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673    3.2945    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    2.0069   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5897    1.4354    2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879    2.1480    0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    2.6086   -1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2351   -1.2743   -1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -1.1304   -2.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.2584   -2.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    0.5596   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2545    2.6211   -1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    3.3769    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    2.3430    1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1203    2.0094    2.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8024    0.2961    1.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3247   -0.4936   -0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2138   -0.4530    1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  1
 16 15  1  1
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 22 27  1  0
 27 28  1  0
  4 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 31  2  1  0
 11  5  1  0
 16 14  1  0
 17 10  1  0
 27 14  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  2 38  1  1
  4 39  1  1
  6 40  1  0
  7 41  1  0
  9 42  1  0
 17 43  1  1
 18 44  1  0
 19 45  1  6
 20 46  1  0
 20 47  1  0
 20 48  1  0
 22 49  1  1
 23 50  1  0
 23 51  1  0
 26 52  1  0
 27 53  1  1
 28 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  6
 33 60  1  0
 33 61  1  0
 33 62  1  0
 34 63  1  0
 34 64  1  0
 34 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(9S,11R,13R,14S)-4-[(2R,5S,6R)-5-(Dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0,.0,]pentadeca-3,5,7-trien-13-yl]acetate	Generator

Chemical Formula

C₂₄H₃₁NO₉

Average Mass

477.5100 Da

Monoisotopic Mass

477.19988 Da

IUPAC Name

2-[(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid

Traditional Name

[(1R,9S,10S,11R,13R,14S)-4-[(5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]-7,9,14-trihydroxy-11-methyl-2-oxo-12,15-dioxatetracyclo[8.4.1.0^{1,10}.0^{3,8}]pentadeca-3(8),4,6-trien-13-yl]acetic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](CC[C@@H]1N(C)C)C1=C2C(=O)C34OC3([C@@H](C)O[C@H](CC(O)=O)[C@@H]4O)[C@@H](O)C2=C(O)C=C1

InChI Identifier

InChI=1S/C24H31NO9/c1-10-13(25(3)4)6-8-15(32-10)12-5-7-14(26)19-18(12)21(30)24-20(29)16(9-17(27)28)33-11(2)23(24,34-24)22(19)31/h5,7,10-11,13,15-16,20,22,26,29,31H,6,8-9H2,1-4H3,(H,27,28)/t10-,11-,13+,15-,16-,20+,22+,23?,24?/m1/s1

InChI Key

IJWOGEDUGWKPMP-HEIGYANFSA-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	28128554

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	0.71	ALOGPS
logP	-2.3	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	8.46	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	149.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	117.51 m³·mol⁻¹	ChemAxon
Polarizability	49.04 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA022184

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443324

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589660

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Qinimycin C (NP0016110)

MOL for NP0016110 (Qinimycin C)

3D MOL for NP0016110 (Qinimycin C)

3D SDF for NP0016110 (Qinimycin C)

3D-SDF for NP0016110 (Qinimycin C)

PDB for NP0016110 (Qinimycin C)

3D PDB for NP0016110 (Qinimycin C)

SMILES for NP0016110 (Qinimycin C)

INCHI for NP0016110 (Qinimycin C)

Structure for NP0016110 (Qinimycin C)

3D Structure for NP0016110 (Qinimycin C)