NP-MRD: Showing NP-Card for Landomycin O (NP0005806)

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Record Information

Version

2.0

Created at

2020-12-09 02:57:42 UTC

Updated at

2021-07-15 16:53:02 UTC

NP-MRD ID

NP0005806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Landomycin O

Provided By

NPAtlas

Description

Landomycin O is found in Streptomyces cyanogenus. Based on a literature review very few articles have been published on 8-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-1-hydroxy-3-methyl-7,12-dihydrotetraphene-7,12-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118233D          

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M  END

     RDKit          3D

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  3 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
 22 55  1  6
 24 56  1  6
 25 57  1  0
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 30 63  1  1
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 31 65  1  0
 31 66  1  0
 33 67  1  6
 34 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END


  Mrv1652306242118233D          

 73 78  0  0  0  0            999 V2000
   -9.9059    2.6666   -0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6060    1.9287   -0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6115    0.5630   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2561    0.7978    0.0661 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3640    0.5146   -0.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5921    1.2783   -0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1373    2.5362    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9831    0.5611    0.9225 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8235    1.4602    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7544    0.2569    1.7522 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4480   -1.2194    1.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    1.0171    1.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.2939   -1.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
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 38 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005806

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C([H])C([H])=C([H])C(O[C@@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])C5([H])[H])[C@]([H])(O[H])C4([H])[H])=C2C3=O)=C([H])C(=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C31H32O10/c1-13-9-16-7-8-18-27(25(16)19(32)10-13)30(37)17-5-4-6-22(26(17)29(18)36)40-23-12-21(34)31(15(3)39-23)41-24-11-20(33)28(35)14(2)38-24/h4-10,14-15,20-21,23-24,28,31-35H,11-12H2,1-3H3/t14-,15-,20+,21+,23+,24+,28-,31-/m0/s1

> <INCHI_KEY>
PALOVKKTEPSBNX-UHFFFAOYSA-N

> <FORMULA>
C31H32O10

> <MOLECULAR_WEIGHT>
564.587

> <EXACT_MASS>
564.19954723

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.203579082861125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-{[(2R,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyl-7,12-dihydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
3.6706658976666677

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086667537649213

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.82619831357846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525606455789813

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
145.05310000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-{[(2R,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyltetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 73 78  0  0  0  0  0  0  0  0999 V2000
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    6.5996   -0.5562   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    0.9748   -1.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129    1.2879   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    3.2557   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -0.3398    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    1.0101    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    0.5717    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -1.3845    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -1.6866    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -1.7823    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -0.5066   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.8890   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.6044   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.2105   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -4.1768    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -5.3808    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -4.1907    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
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 16 17  1  0
 17 18  1  0
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 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
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 28 30  1  0
 30 31  1  0
 30 32  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 16 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 12  2  1  0
 39 15  1  0
 11  6  1  0
 35 18  1  0
 40  7  1  0
 32 24  1  0
  1 42  1  0
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  3 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 18 50  1  1
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 19 52  1  0
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 26 59  1  6
 27 60  1  0
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 31 66  1  0
 33 67  1  6
 34 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  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      -9.906   2.667  -0.388  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.606   1.929  -0.349  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.611   0.563  -0.194  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.408  -0.154  -0.153  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.541  -1.490   0.003  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.237   0.523  -0.268  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.020  -0.166  -0.228  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.820   0.566  -0.348  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.868   1.930  -0.501  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.049   2.598  -0.540  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.245   1.929  -0.427  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.428   2.610  -0.465  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.545  -0.133  -0.309  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.486   0.529  -0.416  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.486  -1.575  -0.147  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.253  -2.252  -0.105  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.123  -1.493  -0.225  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.210  -1.851  -0.205  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.939  -1.349   1.030  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.998   0.159   0.892  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.388   0.763   2.087  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.998   0.408  -0.213  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.245  -0.132   0.110  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.256   0.798   0.066  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.364   0.515  -0.887  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.592   1.278  -0.369  0.00  0.00           C+0
HETATM   27  O   UNK     0       7.137   2.536   0.009  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.983   0.561   0.923  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.823   1.460   1.606  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.754   0.257   1.752  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.448  -1.219   1.813  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.665   1.017   1.380  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.509  -0.294  -1.448  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.726   0.664  -2.347  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.877  -1.470  -1.324  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.197  -3.614   0.052  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.392  -4.313   0.168  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.601  -3.622   0.123  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.658  -2.268  -0.032  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.968  -1.596  -0.068  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.929  -2.323   0.045  0.00  0.00           O+0
HETATM   42  H   UNK     0     -10.718   2.072   0.113  0.00  0.00           H+0
HETATM   43  H   UNK     0     -10.183   2.917  -1.416  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.791   3.640   0.164  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.519   0.009  -0.102  0.00  0.00           H+0
HETATM   46  H   UNK     0      -8.437  -1.980   0.087  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.899   2.428  -0.588  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.081   3.684  -0.660  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.421   3.683  -0.586  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.233  -2.983  -0.083  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.978  -1.731   0.987  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.496  -1.685   1.966  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.033   0.607   0.611  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.097   1.698   2.057  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.078   1.493  -0.454  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.785   1.779  -0.242  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.600  -0.556  -1.020  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.138   0.975  -1.874  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.413   1.288  -1.086  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.807   3.256  -0.112  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.576  -0.340   0.682  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.274   1.010   2.364  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.000   0.572   2.802  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.337  -1.385   1.756  0.00  0.00           H+0
HETATM   65  H   UNK     0       6.781  -1.687   2.767  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.980  -1.782   1.008  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.445  -0.507  -2.103  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.756   0.889  -1.884  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.291   1.604  -2.509  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.545   0.211  -3.342  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.247  -4.177   0.090  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.359  -5.381   0.290  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.523  -4.191   0.216  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   12                                                  
CONECT    3    2    4   45                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   46                                                       
CONECT    6    4    7   11                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   47                                                  
CONECT   10    9   11   48                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11    2   49                                                  
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   39                                                  
CONECT   16   15   17   36                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   35   50                                             
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   22   53                                             
CONECT   21   20   54                                                       
CONECT   22   20   23   33   55                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   32   56                                             
CONECT   25   24   26   57   58                                             
CONECT   26   25   27   28   59                                             
CONECT   27   26   60                                                       
CONECT   28   26   29   30   61                                             
CONECT   29   28   62                                                       
CONECT   30   28   31   32   63                                             
CONECT   31   30   64   65   66                                             
CONECT   32   30   24                                                       
CONECT   33   22   34   35   67                                             
CONECT   34   33   68   69   70                                             
CONECT   35   33   18                                                       
CONECT   36   16   37   71                                                  
CONECT   37   36   38   72                                                  
CONECT   38   37   39   73                                                  
CONECT   39   38   40   15                                                  
CONECT   40   39   41    7                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    3                                                            
CONECT   46    5                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   34                                                            
CONECT   70   34                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  156    0
END

RDKit          3D

73 78  0  0  0  0  0  0  0  0999 V2000
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   -6.2374    0.5227   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0196   -0.1656   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2451    1.9290   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9287   -2.3227    0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4129    1.2879   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8069    3.2557   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762   -0.3398    0.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2737    1.0101    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005    0.5717    2.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -1.3845    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -1.6866    2.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9798   -1.7823    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445   -0.5066   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    0.8890   -1.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.6044   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.2105   -3.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470   -4.1768    0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -5.3808    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -4.1907    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 22 33  1  0
 33 34  1  0
 33 35  1  0
 16 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 12  2  1  0
 39 15  1  0
 11  6  1  0
 35 18  1  0
 40  7  1  0
 32 24  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  5 46  1  0
  9 47  1  0
 10 48  1  0
 12 49  1  0
 18 50  1  1
 19 51  1  0
 19 52  1  0
 20 53  1  6
 21 54  1  0
 22 55  1  6
 24 56  1  6
 25 57  1  0
 25 58  1  0
 26 59  1  6
 27 60  1  0
 28 61  1  6
 29 62  1  0
 30 63  1  1
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  6
 34 68  1  0
 34 69  1  0
 34 70  1  0
 36 71  1  0
 37 72  1  0
 38 73  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₁H₃₂O₁₀

Average Mass

564.5870 Da

Monoisotopic Mass

564.19955 Da

IUPAC Name

8-{[(2R,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyl-7,12-dihydrotetraphene-7,12-dione

Traditional Name

8-{[(2R,4R,5R,6S)-5-{[(2R,4R,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-1-hydroxy-3-methyltetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CC(O)C1O)OC1C(C)OC(CC1O)OC1=CC=CC2=C1C(=O)C1=C(C2=O)C2=C(O)C=C(C)C=C2C=C1

InChI Identifier

InChI=1S/C31H32O10/c1-13-9-16-7-8-18-27(25(16)19(32)10-13)30(37)17-5-4-6-22(26(17)29(18)36)40-23-12-21(34)31(15(3)39-23)41-24-11-20(33)28(35)14(2)38-24/h4-10,14-15,20-21,23-24,28,31-35H,11-12H2,1-3H3

InChI Key

PALOVKKTEPSBNX-UHFFFAOYSA-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 cyanogenus	NPAtlas	15812784

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	2.42	ALOGPS
logP	3.67	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.83	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	145.05 m³·mol⁻¹	ChemAxon
Polarizability	60.2 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013492

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78443623

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76008413

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Landomycin O (NP0005806)

MOL for NP0005806 (Landomycin O)

3D MOL for NP0005806 (Landomycin O)

3D SDF for NP0005806 (Landomycin O)

3D-SDF for NP0005806 (Landomycin O)

PDB for NP0005806 (Landomycin O)

3D PDB for NP0005806 (Landomycin O)

SMILES for NP0005806 (Landomycin O)

INCHI for NP0005806 (Landomycin O)

Structure for NP0005806 (Landomycin O)

3D Structure for NP0005806 (Landomycin O)