NP-MRD: Showing NP-Card for 6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate (NP0296917)

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Record Information

Version

2.0

Created at

2022-09-10 06:48:28 UTC

Updated at

2022-09-10 06:48:29 UTC

NP-MRD ID

NP0296917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

Description

Neopluramycin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate is found in Streptomyces pluricolorescens. 6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate was first documented in 1983 (PMID: 6191673). Based on a literature review very few articles have been published on Neopluramycin (PMID: 8347608).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102208482D          

 53 58  0  0  0  0            999 V2000
    4.7651   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8453   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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  5  6  2  0  0  0  0
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  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
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 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 37  1  0  0  0  0
 22 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
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 40 50  1  0  0  0  0
 39 51  2  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
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 49103  1  0
 44 92  1  0
 44 93  1  0
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 45 95  1  0
 45 96  1  0
 45 97  1  0
M  END


  Mrv1652309102208482D          

 53 58  0  0  0  0            999 V2000
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    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0957   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -3.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 25 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  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 23 37  1  0  0  0  0
 22 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 40 50  1  0  0  0  0
 39 51  2  0  0  0  0
 19 51  1  0  0  0  0
 51 52  1  0  0  0  0
 13 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0296917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C(C5CC(C)(C(OC(C)=O)C(C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)C1CC(C(O)C(C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H50N2O10/c1-12-18(2)28-16-27(45)31-19(3)13-25-33(39(31)53-28)38(49)34-32(37(25)48)23(29-15-26(42(8)9)35(46)20(4)50-29)14-24(36(34)47)30-17-41(7,43(10)11)40(21(5)51-30)52-22(6)44/h12-14,16,20-21,26,29-30,35,40,46-47H,15,17H2,1-11H3/b18-12+

> <INCHI_KEY>
FGTVZROOHPSJNZ-LDADJPATSA-N

> <FORMULA>
C41H50N2O10

> <MOLECULAR_WEIGHT>
730.855

> <EXACT_MASS>
730.346545818

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
81.59981831605029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{2-[(2E)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

> <JCHEM_LOGP>
3.81204181828741

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.599919947241727

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.890707352135272

> <JCHEM_PKA_STRONGEST_BASIC>
8.025930026186083

> <JCHEM_POLAR_SURFACE_AREA>
152.14000000000001

> <JCHEM_REFRACTIVITY>
201.79019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-[(2E)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       8.895  -4.760   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.399  -2.140   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.911  -2.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.383  -0.394   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.683  -1.558   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.179  -3.013   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.187  -4.178   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.135  -4.968   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.736  -5.616   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -3.257  -5.860   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.765  -6.811   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.699  -3.887   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.707  -5.051   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.219  -4.760   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.228  -5.924   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -5.723  -3.304   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.203  -2.431   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.715  -2.140   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.195  -1.267   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.326   3.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.187   3.971   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.691   5.427   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -3.203   5.718   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.707   7.173   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.683   6.591   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.187   8.046   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.830   6.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.838   7.464   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       1.334   4.844   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   52                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14    9   16                                                  
CONECT   16   15    5                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   51                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   38                                                  
CONECT   23   22   24   37                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27   30                                             
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   25   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   30   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   23                                                       
CONECT   38   22   39                                                       
CONECT   39   38   40   51                                                  
CONECT   40   39   41   50                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   40                                                       
CONECT   51   39   19   52                                                  
CONECT   52   51   13   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₀N₂O₁₀

Average Mass

730.8550 Da

Monoisotopic Mass

730.34655 Da

IUPAC Name

6-{2-[(2E)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

Traditional Name

6-{2-[(2E)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C(C5CC(C)(C(OC(C)=O)C(C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)C1CC(C(O)C(C)O1)N(C)C

InChI Identifier

InChI=1S/C41H50N2O10/c1-12-18(2)28-16-27(45)31-19(3)13-25-33(39(31)53-28)38(49)34-32(37(25)48)23(29-15-26(42(8)9)35(46)20(4)50-29)14-24(36(34)47)30-17-41(7,43(10)11)40(21(5)51-30)52-22(6)44/h12-14,16,20-21,26,29-30,35,40,46-47H,15,17H2,1-11H3/b18-12+

InChI Key

FGTVZROOHPSJNZ-LDADJPATSA-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 pluricolorescens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Naphthopyranone
Naphthopyran
Chromone
Benzopyran
1-benzopyran
Aryl ketone
Pyranone
Aralkylamine
Oxane
Pyran
Heteroaromatic compound
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Amino acid or derivatives
1,2-aminoalcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Amine
Organic oxygen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Organonitrogen 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	3.81	ChemAxon
pKa (Strongest Acidic)	6.89	ChemAxon
pKa (Strongest Basic)	8.03	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	152.14 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	201.79 m³·mol⁻¹	ChemAxon
Polarizability	81.6 Å³	ChemAxon
Number of Rings	6	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

C00018788

Chemspider ID

4514107

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Neopluramycin

METLIN ID

Not Available

PubChem Compound

5359061

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun D, Hansen M, Clement JJ, Hurley LH: Structure of the altromycin B (N7-guanine)-DNA adduct. A proposed prototypic DNA adduct structure for the pluramycin antitumor antibiotics. Biochemistry. 1993 Aug 17;32(32):8068-74. doi: 10.1021/bi00083a003. [PubMed:8347608 ]
Tanaka N: [Study of new antineoplastic antibiotics based on newly discovered action mechanisms]. Gan To Kagaku Ryoho. 1983 Apr;10(4 Pt 2):1094-106. [PubMed:6191673 ]
LOTUS database [Link]

Showing NP-Card for 6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate (NP0296917)

MOL for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

3D MOL for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

3D SDF for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

3D-SDF for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

PDB for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

3D PDB for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

SMILES for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

INCHI for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

Structure for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)

3D Structure for NP0296917 (6-{2-[(2e)-but-2-en-2-yl]-8-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-4-(dimethylamino)-2,4-dimethyloxan-3-yl acetate)