NP-MRD: Showing NP-Card for 7-oxo-SD8 (NP0014027)

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Record Information

Version

2.0

Created at

2021-01-05 23:17:17 UTC

Updated at

2021-07-15 17:16:10 UTC

NP-MRD ID

NP0014027

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-oxo-SD8

Provided By

NPAtlas

Description

7-Oxo-SD8 belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. 7-oxo-SD8 is found in Streptomyces and Streptomyces albidoflavus. 7-oxo-SD8 was first documented in 2015 (PMID: 25861759). Based on a literature review very few articles have been published on 7-oxo-SD8 (PMID: 27617849).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106593D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042106593D          

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M  END
> <DATABASE_ID>
NP0014027

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2C(O[H])=C(N([H])C(=O)C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C(=O)O[C@]3([H])C([H])([H])[C@@]([H])(O[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)C([H])([H])[H])C3=C([H])C([H])=C4C(=O)[C@@]56O[C@]5(C(=O)C4=C3O[H])[C@]([H])(O[H])C([H])([H])[C@]3(O[H])C([H])([H])C(=C([H])C(=O)[C@]63O[H])C([H])([H])[H])C(=O)OC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30-,38-,43-,44+,45-,46-/m1/s1

> <INCHI_KEY>
TZISEEMOFSALAS-ZCHAMOBGSA-N

> <FORMULA>
C46H40ClNO18

> <MOLECULAR_WEIGHT>
930.27

> <EXACT_MASS>
929.1933912

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
94.25025288721918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.584222989333334

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5396233943559405

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.222169088494797

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4150043578734444

> <JCHEM_POLAR_SURFACE_AREA>
302.34999999999997

> <JCHEM_REFRACTIVITY>
231.76160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxochromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
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   -4.5192    0.1422   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3607    0.7785   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    0.9443   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396    1.9014    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    2.1679   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.1095    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040    1.3585   -0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0014    1.6803   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8955    0.9931   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805    0.0456    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2377    1.2964   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1561    0.6545    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4960    0.9617    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9186    1.9436   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2718    2.2736   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904    2.5754   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5474    3.8203   -2.3270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6688    2.2682   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844    2.8753   -1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5031    2.6374   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2719    0.2948   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    2.5315    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2403    0.5825   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9033   -0.5050    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8366   -0.1088    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2307    0.4569    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9334    1.7873    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 21 20  1  6
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  1
 32 34  1  0
 34 35  1  0
 35 36  1  0
  9 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 40 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 50 52  1  0
 52 53  1  0
 53 54  2  0
 54 55  1  0
 54 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 59 60  1  0
 59 61  1  0
 61 62  1  0
 61 63  2  0
 63 64  1  0
 64 65  1  0
 65 66  2  0
 38  5  1  0
 65 53  1  0
 15 10  1  0
 21 19  1  0
 32 24  1  0
 63 56  1  0
 22 13  1  0
 35 19  1  0
  1 67  1  0
  1 68  1  0
  1 69  1  0
  5 70  1  1
  6 71  1  1
  7 72  1  0
  7 73  1  0
  7 74  1  0
  9 75  1  1
 11 76  1  0
 12 77  1  0
 16 78  1  0
 25 79  1  0
 28 80  1  0
 30 81  1  0
 30 82  1  0
 30 83  1  0
 31 84  1  0
 31 85  1  0
 33 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  1
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 93  1  6
 42 94  1  0
 43 95  1  0
 44 96  1  0
 45 97  1  0
 46 98  1  0
 47 99  1  0
 48100  1  0
 49101  1  0
 52102  1  0
 55103  1  0
 57104  1  0
 58105  1  0
 60106  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.303  -6.851   1.258  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.254  -5.359   1.402  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.731  -4.797   1.953  0.00  0.00           O+0
HETATM    4  O   UNK     0      -1.269  -4.546   0.942  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.248  -3.114   1.055  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.284  -2.666   1.991  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.764  -2.468   3.401  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.999  -1.525   1.650  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.364  -1.612   0.298  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.436  -0.628   0.049  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.519   0.142  -1.070  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.563   1.016  -1.290  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.574   1.131  -0.350  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.490   0.348   0.794  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.462  -0.519   1.016  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.355  -1.310   2.140  0.00  0.00           O+0
HETATM   17  C   UNK     0      -7.559   0.529   1.785  0.00  0.00           C+0
HETATM   18  O   UNK     0      -7.255   0.415   2.995  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.924   0.834   1.290  0.00  0.00           C+0
HETATM   20  O   UNK     0      -9.356   0.342   0.085  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.992   1.685   0.194  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.728   2.018  -0.521  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.568   3.006  -1.268  0.00  0.00           O+0
HETATM   24  C   UNK     0     -10.071   2.724   0.229  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.628   3.816   1.012  0.00  0.00           O+0
HETATM   26  C   UNK     0     -10.211   3.245  -1.165  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.753   4.361  -1.469  0.00  0.00           O+0
HETATM   28  C   UNK     0     -10.900   2.388  -2.120  0.00  0.00           C+0
HETATM   29  C   UNK     0     -11.974   1.764  -1.664  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.714   0.867  -2.617  0.00  0.00           C+0
HETATM   31  C   UNK     0     -12.425   1.952  -0.293  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.395   2.254   0.734  0.00  0.00           C+0
HETATM   33  O   UNK     0     -11.929   3.319   1.522  0.00  0.00           O+0
HETATM   34  C   UNK     0     -11.284   1.098   1.700  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.935   1.094   2.392  0.00  0.00           C+0
HETATM   36  O   UNK     0      -9.918   0.015   3.283  0.00  0.00           O+0
HETATM   37  C   UNK     0      -2.176  -1.449  -0.593  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.174  -2.501  -0.321  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.204  -2.083  -0.439  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.042  -2.751  -1.351  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.497  -3.656  -2.019  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.442  -2.473  -1.548  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.126  -1.558  -0.932  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.564  -1.327  -1.172  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.266  -0.403  -0.568  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.692  -0.176  -0.796  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.361   0.779  -0.175  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.764   0.944  -0.439  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.440   1.901   0.160  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.860   2.168  -0.018  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.408   3.110   0.625  0.00  0.00           O+0
HETATM   52  N   UNK     0      11.604   1.359  -0.915  0.00  0.00           N+0
HETATM   53  C   UNK     0      13.001   1.680  -1.023  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.896   0.993  -0.201  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.380   0.046   0.634  0.00  0.00           O+0
HETATM   56  C   UNK     0      15.238   1.296  -0.266  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.156   0.655   0.516  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.496   0.962   0.447  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.919   1.944  -0.437  0.00  0.00           C+0
HETATM   60  O   UNK     0      19.272   2.274  -0.526  0.00  0.00           O+0
HETATM   61  C   UNK     0      16.990   2.575  -1.211  0.00  0.00           C+0
HETATM   62 Cl   UNK     0      17.547   3.820  -2.327  0.00  0.00          Cl+0
HETATM   63  C   UNK     0      15.669   2.268  -1.139  0.00  0.00           C+0
HETATM   64  O   UNK     0      14.784   2.875  -1.882  0.00  0.00           O+0
HETATM   65  C   UNK     0      13.503   2.637  -1.870  0.00  0.00           C+0
HETATM   66  O   UNK     0      12.669   3.235  -2.596  0.00  0.00           O+0
HETATM   67  H   UNK     0      -1.318  -7.126   0.930  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.086  -7.279   2.242  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.410  -7.146   0.457  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.250  -2.918   1.585  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.041  -3.504   2.091  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.763  -2.029   3.431  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.461  -1.781   3.919  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.797  -3.446   3.961  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.848  -2.615   0.107  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.736   0.090  -1.852  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.632   1.639  -2.193  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.021  -1.323   2.856  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.669   3.967   0.783  0.00  0.00           H+0
HETATM   80  H   UNK     0     -10.538   2.286  -3.146  0.00  0.00           H+0
HETATM   81  H   UNK     0     -13.171   1.505  -3.393  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.982   0.214  -3.115  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.472   0.286  -2.042  0.00  0.00           H+0
HETATM   84  H   UNK     0     -13.249   2.725  -0.317  0.00  0.00           H+0
HETATM   85  H   UNK     0     -12.979   1.008   0.004  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.665   4.185   1.158  0.00  0.00           H+0
HETATM   87  H   UNK     0     -12.051   1.141   2.497  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.378   0.122   1.180  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.728   2.016   2.949  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.339  -0.756   2.778  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.584  -1.537  -1.651  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.795  -0.414  -0.548  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.364  -3.320  -1.080  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.996  -3.070  -2.282  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.606  -0.937  -0.204  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.071  -1.957  -1.888  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.773   0.235   0.146  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.235  -0.801  -1.489  0.00  0.00           H+0
HETATM   99  H   UNK     0       6.788   1.388   0.511  0.00  0.00           H+0
HETATM  100  H   UNK     0       9.272   0.295  -1.121  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.855   2.531   0.840  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.240   0.583  -1.478  0.00  0.00           H+0
HETATM  103  H   UNK     0      13.903  -0.505   1.262  0.00  0.00           H+0
HETATM  104  H   UNK     0      15.837  -0.109   1.204  0.00  0.00           H+0
HETATM  105  H   UNK     0      18.231   0.457   1.064  0.00  0.00           H+0
HETATM  106  H   UNK     0      19.933   1.787   0.068  0.00  0.00           H+0
CONECT    1    2   67   68   69                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   38   70                                             
CONECT    6    5    7    8   71                                             
CONECT    7    6   72   73   74                                             
CONECT    8    6    9                                                       
CONECT    9    8   10   37   75                                             
CONECT   10    9   11   15                                                  
CONECT   11   10   12   76                                                  
CONECT   12   11   13   77                                                  
CONECT   13   12   14   22                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15   78                                                       
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21   35                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   19                                             
CONECT   22   21   23   13                                                  
CONECT   23   22                                                            
CONECT   24   21   25   26   32                                             
CONECT   25   24   79                                                       
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   80                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   81   82   83                                             
CONECT   31   29   32   84   85                                             
CONECT   32   31   33   34   24                                             
CONECT   33   32   86                                                       
CONECT   34   32   35   87   88                                             
CONECT   35   34   36   19   89                                             
CONECT   36   35   90                                                       
CONECT   37    9   38   91   92                                             
CONECT   38   37   39    5   93                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   94                                                  
CONECT   43   42   44   95                                                  
CONECT   44   43   45   96                                                  
CONECT   45   44   46   97                                                  
CONECT   46   45   47   98                                                  
CONECT   47   46   48   99                                                  
CONECT   48   47   49  100                                                  
CONECT   49   48   50  101                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53  102                                                  
CONECT   53   52   54   65                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  103                                                       
CONECT   56   54   57   63                                                  
CONECT   57   56   58  104                                                  
CONECT   58   57   59  105                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59  106                                                       
CONECT   61   59   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   56                                                  
CONECT   64   63   65                                                       
CONECT   65   64   66   53                                                  
CONECT   66   65                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    5                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    7                                                            
CONECT   75    9                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   16                                                            
CONECT   79   25                                                            
CONECT   80   28                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   38                                                            
CONECT   94   42                                                            
CONECT   95   43                                                            
CONECT   96   44                                                            
CONECT   97   45                                                            
CONECT   98   46                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   49                                                            
CONECT  102   52                                                            
CONECT  103   55                                                            
CONECT  104   57                                                            
CONECT  105   58                                                            
CONECT  106   60                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  226    0
END

RDKit          3D

106113  0  0  0  0  0  0  0  0999 V2000
   -0.3026   -6.8507    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2537   -5.3592    1.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -4.7969    1.9530 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2690   -4.5458    0.9415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -3.1144    1.0552 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2840   -2.6658    1.9907 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7641   -2.4679    3.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9993   -1.5247    1.6498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643   -1.6118    0.2984 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4361   -0.6282    0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5192    0.1422   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5625    1.0165   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5739    1.1314   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4898    0.3477    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4619   -0.5188    1.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553   -1.3102    2.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5594    0.5285    1.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2545    0.4148    2.9950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9236    0.8341    1.2896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.3563    0.3415    0.0849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9919    1.6853    0.1938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7283    2.0178   -0.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5680    3.0063   -1.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710    2.7244    0.2285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.6277    3.8155    1.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2111    3.2454   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7534    4.3607   -1.4687 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9004    2.3879   -2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9739    1.7641   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7136    0.8670   -2.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4253    1.9524   -0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3946    2.2539    0.7344 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.9292    3.3189    1.5215 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2837    1.0979    1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9354    1.0941    2.3916 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.9182    0.0147    3.2834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765   -1.4487   -0.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -2.5009   -0.3211 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2042   -2.0835   -0.4389 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0416   -2.7512   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966   -3.6558   -2.0189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.4729   -1.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -1.5577   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645   -1.3266   -1.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.4033   -0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -0.1763   -0.7956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3607    0.7785   -0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7636    0.9443   -0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396    1.9014    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602    2.1679   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.1095    0.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6040    1.3585   -0.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0014    1.6803   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8955    0.9931   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3805    0.0456    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2377    1.2964   -0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1561    0.6545    0.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4960    0.9617    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9186    1.9436   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2718    2.2736   -0.5258 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9904    2.5754   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5474    3.8203   -2.3270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.6688    2.2682   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7844    2.8753   -1.8820 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5031    2.6374   -1.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6695    3.2351   -2.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3177   -7.1259    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -7.2793    2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -7.1460    0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501   -2.9184    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408   -3.5042    2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -2.0285    3.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611   -1.7806    3.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -3.4457    3.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -2.6153    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7361    0.0897   -1.8524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6323    1.6385   -2.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0215   -1.3228    2.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6693    3.9668    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5378    2.2856   -3.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1712    1.5052   -3.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9823    0.2140   -3.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4723    0.2862   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2487    2.7251   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9791    1.0081    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6646    4.1853    1.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0512    1.1415    2.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3778    0.1221    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7282    2.0157    2.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3390   -0.7561    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -1.5373   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953   -0.4141   -0.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -3.3202   -1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9956   -3.0695   -2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6063   -0.9367   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709   -1.9566   -1.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7726    0.2348    0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   -0.8012   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7881    1.3883    0.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2719    0.2948   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8553    2.5315    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2403    0.5825   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9033   -0.5050    1.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8366   -0.1088    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2307    0.4569    1.0637 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9334    1.7873    0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,4E,6E,8E)-10-{[(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-{2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.0,.0,.0,]nonadeca-4,12(17),13,15-tetraen-14-yl}oxan-4-yl]oxy}-N-(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)-10-oxodeca-2,4,6,8-tetraenimidate	Generator

Chemical Formula

C₄₆H₄₀ClNO₁₈

Average Mass

930.2700 Da

Monoisotopic Mass

929.19339 Da

IUPAC Name

(2R,3R,4R,6R)-3-(acetyloxy)-2-methyl-6-[(1S,2R,7R,9R,10R)-2,7,9,13-tetrahydroxy-5-methyl-3,11,18-trioxo-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-4,12,14,16-tetraen-14-yl]oxan-4-yl (2E,4E,6E,8E)-9-[(8-chloro-4,7-dihydroxy-2-oxo-2H-chromen-3-yl)carbamoyl]nona-2,4,6,8-tetraenoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](C[C@@H](OC(=O)\C=C\C=C\C=C\C=C\C(=O)NC2=C(O)C3=C(OC2=O)C(Cl)=C(O)C=C3)[C@@H]1OC(C)=O)C1=C(O)C2=C(C=C1)C(=O)C13OC1(C(O)CC1(O)CC(C)=CC(=O)C31O)C2=O

InChI Identifier

InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4+,7-5+,10-8+,11-9+/t21-,27-,28-,30?,38-,43?,44?,45?,46?/m1/s1

InChI Key

TZISEEMOFSALAS-ZCHAMOBGSA-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	25861759
Streptomyces albidoflavus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Hydroxycoumarin
7-hydroxycoumarin
4-hydroxycoumarin
Coumarin
1-benzopyran
Tetralin
Naphthalene
Benzopyran
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Pyranone
Oxepane
Fatty acid ester
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Aryl halide
Aryl chloride
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Alcohol
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	3.53	ALOGPS
logP	2.58	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	5.22	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	302.35 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	231.76 m³·mol⁻¹	ChemAxon
Polarizability	94.25 Å³	ChemAxon
Number of Rings	8	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

NPAtlas ID

NPA028548

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684642

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Schafer M, Le TB, Hearnshaw SJ, Maxwell A, Challis GL, Wilkinson B, Buttner MJ: SimC7 Is a Novel NAD(P)H-Dependent Ketoreductase Essential for the Antibiotic Activity of the DNA Gyrase Inhibitor Simocyclinone. J Mol Biol. 2015 Jun 19;427(12):2192-204. doi: 10.1016/j.jmb.2015.03.019. Epub 2015 Apr 8. [PubMed:25861759 ]
Schafer M, Stevenson CEM, Wilkinson B, Lawson DM, Buttner MJ: Substrate-Assisted Catalysis in Polyketide Reduction Proceeds via a Phenolate Intermediate. Cell Chem Biol. 2016 Sep 22;23(9):1091-1097. doi: 10.1016/j.chembiol.2016.07.018. Epub 2016 Sep 8. [PubMed:27617849 ]

Showing NP-Card for 7-oxo-SD8 (NP0014027)

MOL for NP0014027 (7-oxo-SD8)

3D MOL for NP0014027 (7-oxo-SD8)

3D SDF for NP0014027 (7-oxo-SD8)

3D-SDF for NP0014027 (7-oxo-SD8)

PDB for NP0014027 (7-oxo-SD8)

3D PDB for NP0014027 (7-oxo-SD8)

SMILES for NP0014027 (7-oxo-SD8)

INCHI for NP0014027 (7-oxo-SD8)

Structure for NP0014027 (7-oxo-SD8)

3D Structure for NP0014027 (7-oxo-SD8)