NP-MRD: Showing NP-Card for Actinosporin B (NP0012647)

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Record Information

Version

2.0

Created at

2021-01-05 21:58:50 UTC

Updated at

2021-07-15 17:12:20 UTC

NP-MRD ID

NP0012647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Actinosporin B

Provided By

NPAtlas

Description

Actinosporin B is found in Actinokineospora. Based on a literature review very few articles have been published on 1,2,3-trihydroxy-3-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117103D          

 62 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117103D          

 62 66  0  0  0  0            999 V2000
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    4.9579    2.8020    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2030   -1.0304    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3273   -1.3361    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    1.4312   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.2196   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.1235   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.5069   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.7523    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2283    3.0448   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.3399    1.7087 H   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  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
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 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
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 35 36  1  0  0  0  0
 35  2  1  0  0  0  0
 11  6  1  0  0  0  0
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  1 39  1  0  0  0  0
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 33 59  1  1  0  0  0
 34 60  1  0  0  0  0
 35 61  1  6  0  0  0
 36 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1(O[H])C([H])([H])C2=C([H])C([H])=C3C(=O)C4=C(C([H])=C([H])C([H])=C4O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])C(=O)C3=C2[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O11/c1-9-17(27)21(31)22(32)24(35-9)36-13-4-2-3-11-15(13)18(28)12-6-5-10-7-25(34,8-26)23(33)20(30)14(10)16(12)19(11)29/h2-6,9,17,20-24,26-27,30-34H,7-8H2,1H3/t9-,17-,20-,21+,22+,23+,24-,25-/m0/s1

> <INCHI_KEY>
KKUPFEHKCATSSO-YQNAEIKZSA-N

> <FORMULA>
C25H26O11

> <MOLECULAR_WEIGHT>
502.472

> <EXACT_MASS>
502.147511657

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.03240910458376

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S)-1,2,3-trihydroxy-3-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
-0.42

> <JCHEM_LOGP>
-1.300714747000001

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.538220068207224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.997089044826714

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1138532761636304

> <JCHEM_POLAR_SURFACE_AREA>
194.20999999999998

> <JCHEM_REFRACTIVITY>
121.63520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S)-1,2,3-trihydroxy-3-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydro-1H-tetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 66  0  0  0  0  0  0  0  0999 V2000
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    4.8966    1.4200    0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9579    2.8020    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1585    1.4817   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -0.5698    0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2030   -1.0304    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9027    1.2956   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -0.8842    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634   -0.5558    2.6464 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
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 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
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 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
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 28 29  1  0
 26 30  1  0
  4 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 11  6  1  0
 19 14  1  0
 20 10  1  0
 30 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  4 41  1  6
  7 42  1  0
  8 43  1  0
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 22 47  1  6
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 24 49  1  6
 25 50  1  0
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 29 54  1  0
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 30 56  1  0
 31 57  1  1
 32 58  1  0
 33 59  1  1
 34 60  1  0
 35 61  1  6
 36 62  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       5.755  -2.565  -0.526  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.268  -1.214  -0.047  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.043  -0.423  -1.149  0.00  0.00           O+0
HETATM    4  C   UNK     0       4.333   0.747  -0.856  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.984   0.503  -0.611  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.976   1.064  -1.346  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.118   1.926  -2.405  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.016   2.450  -3.098  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.267   2.109  -2.731  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.429   1.258  -1.687  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.650   0.742  -1.004  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.430  -0.158   0.099  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.407  -0.640   0.736  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.955  -0.508   0.473  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.127  -1.360   1.529  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.407  -1.685   1.887  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.513  -1.191   1.230  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.370  -0.323   0.151  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.059   0.007  -0.211  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.821   0.912  -1.318  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.778   1.393  -1.950  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.510   0.219  -0.593  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.781   1.566  -0.297  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.774  -0.514  -0.153  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.880  -1.753  -0.773  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.848  -0.585   1.332  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.550   0.656   1.866  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.238  -0.988   1.745  0.00  0.00           C+0
HETATM   29  O   UNK     0      -8.119  -0.020   1.254  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.831  -1.632   1.761  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.897   1.420   0.385  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.958   2.802   0.214  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.295   0.939   0.705  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.159   1.482  -0.218  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.363  -0.570   0.777  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.203  -1.030   2.090  0.00  0.00           O+0
HETATM   37  H   UNK     0       6.426  -3.013   0.252  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.304  -2.397  -1.475  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.867  -3.229  -0.711  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.327  -1.336   0.515  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.550   1.431  -1.693  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.099   2.220  -2.726  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.146   3.123  -3.925  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.128   2.507  -3.259  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.261  -1.752   2.051  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.520  -2.370   2.738  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.480   0.015  -1.689  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.322   1.963  -1.007  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.632   0.120  -0.514  0.00  0.00           H+0
HETATM   50  H   UNK     0      -5.153  -1.967  -1.380  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.248   0.629   2.805  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.478  -1.928   1.208  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.324  -1.085   2.841  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.903   0.843   1.729  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.144  -2.612   1.393  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.858  -1.656   2.867  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.258   1.213   1.268  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.228   3.045  -0.706  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.546   1.340   1.709  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.903   1.296  -1.150  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.334  -0.884   0.339  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.863  -0.556   2.646  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3   35   40                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   31   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   20                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   45                                                  
CONECT   16   15   17   46                                                  
CONECT   17   16   18   30                                                  
CONECT   18   17   19   22                                                  
CONECT   19   18   20   14                                                  
CONECT   20   19   21   10                                                  
CONECT   21   20                                                            
CONECT   22   18   23   24   47                                             
CONECT   23   22   48                                                       
CONECT   24   22   25   26   49                                             
CONECT   25   24   50                                                       
CONECT   26   24   27   28   30                                             
CONECT   27   26   51                                                       
CONECT   28   26   29   52   53                                             
CONECT   29   28   54                                                       
CONECT   30   26   17   55   56                                             
CONECT   31    4   32   33   57                                             
CONECT   32   31   58                                                       
CONECT   33   31   34   35   59                                             
CONECT   34   33   60                                                       
CONECT   35   33   36    2   61                                             
CONECT   36   35   62                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    2                                                            
CONECT   41    4                                                            
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   28                                                            
CONECT   54   29                                                            
CONECT   55   30                                                            
CONECT   56   30                                                            
CONECT   57   31                                                            
CONECT   58   32                                                            
CONECT   59   33                                                            
CONECT   60   34                                                            
CONECT   61   35                                                            
CONECT   62   36                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  132    0
END

RDKit          3D

62 66  0  0  0  0  0  0  0  0999 V2000
    5.7550   -2.5649   -0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2676   -1.2138   -0.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0425   -0.4231   -1.1491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326    0.7472   -0.8558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9840    0.5031   -0.6105 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    1.0641   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1179    1.9261   -2.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0158    2.4497   -3.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    2.1090   -2.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285    1.2583   -1.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6497    0.7420   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.1577    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069   -0.6401    0.7361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546   -0.5080    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1268   -1.3600    1.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.6847    1.8872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -1.1911    1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700   -0.3227    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0585    0.0073   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.9122   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    1.3928   -1.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5099    0.2191   -0.5928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7809    1.5663   -0.2967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7736   -0.5143   -0.1533 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8801   -1.7530   -0.7726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8478   -0.5854    1.3316 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5501    0.6563    1.8660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2378   -0.9875    1.7450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1188   -0.0198    1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8312   -1.6323    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    1.4200    0.3849 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9579    2.8020    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    0.9392    0.7053 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1585    1.4817   -0.2180 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634   -0.5698    0.7773 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2030   -1.0304    2.0895 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261   -3.0126    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -2.3967   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.2287   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273   -1.3361    0.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5499    1.4312   -1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994    2.2196   -2.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458    3.1235   -3.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.5069   -3.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -1.7523    2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -2.3696    2.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799    0.0147   -1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    1.9634   -1.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6315    0.1200   -0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534   -1.9668   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2483    0.6293    2.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4778   -1.9283    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3235   -1.0849    2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9032    0.8433    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -2.6117    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576   -1.6559    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578    1.2133    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2283    3.0448   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5460    1.3399    1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    1.2956   -1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3343   -0.8842    0.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8634   -0.5558    2.6464 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 18 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 26 30  1  0
  4 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35  2  1  0
 11  6  1  0
 19 14  1  0
 20 10  1  0
 30 17  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  2 40  1  1
  4 41  1  6
  7 42  1  0
  8 43  1  0
  9 44  1  0
 15 45  1  0
 16 46  1  0
 22 47  1  6
 23 48  1  0
 24 49  1  6
 25 50  1  0
 27 51  1  0
 28 52  1  0
 28 53  1  0
 29 54  1  0
 30 55  1  0
 30 56  1  0
 31 57  1  1
 32 58  1  0
 33 59  1  1
 34 60  1  0
 35 61  1  6
 36 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₁₁

Average Mass

502.4720 Da

Monoisotopic Mass

502.14751 Da

IUPAC Name

(1S,2R,3S)-1,2,3-trihydroxy-3-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,2,3,4,7,12-hexahydrotetraphene-7,12-dione

Traditional Name

(1S,2R,3S)-1,2,3-trihydroxy-3-(hydroxymethyl)-8-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-2,4-dihydro-1H-tetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=CC=CC3=C2C(=O)C2=C(C3=O)C3=C(CC(O)(CO)C(O)C3O)C=C2)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C25H26O11/c1-9-17(27)21(31)22(32)24(35-9)36-13-4-2-3-11-15(13)18(28)12-6-5-10-7-25(34,8-26)23(33)20(30)14(10)16(12)19(11)29/h2-6,9,17,20-24,26-27,30-34H,7-8H2,1H3/t9-,17-,20?,21+,22+,23?,24-,25?/m0/s1

InChI Key

KKUPFEHKCATSSO-YQNAEIKZSA-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
Actinokineospora	NPAtlas	24663112

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	-0.42	ALOGPS
logP	-1.3	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	12	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	121.64 m³·mol⁻¹	ChemAxon
Polarizability	50.03 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016473

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674784

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587676

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Actinosporin B (NP0012647)

MOL for NP0012647 (Actinosporin B)

3D MOL for NP0012647 (Actinosporin B)

3D SDF for NP0012647 (Actinosporin B)

3D-SDF for NP0012647 (Actinosporin B)

PDB for NP0012647 (Actinosporin B)

3D PDB for NP0012647 (Actinosporin B)

SMILES for NP0012647 (Actinosporin B)

INCHI for NP0012647 (Actinosporin B)

Structure for NP0012647 (Actinosporin B)

3D Structure for NP0012647 (Actinosporin B)