NP-MRD: Showing NP-Card for Echoside E (NP0012509)

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Record Information

Version

2.0

Created at

2021-01-05 21:52:46 UTC

Updated at

2021-07-15 17:11:58 UTC

NP-MRD ID

NP0012509

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Echoside E

Provided By

NPAtlas

Description

Echoside E is found in Streptomyces sp. LZ35. Echoside E was first documented in 2014 (PMID: 24507923). Based on a literature review very few articles have been published on Echoside (PMID: 25961722) (PMID: 28472671).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117093D          

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  Mrv1652306242117093D          

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    1.3067   -3.0750   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.8732   -3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.1337   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.8527   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -3.4765   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.6203   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -3.7678   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3902   -4.4696   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.6228   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.5401   -4.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.2044   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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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  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 16 30  1  0  0  0  0
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 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 37  2  1  0  0  0  0
 37  6  1  0  0  0  0
 13  8  1  0  0  0  0
 28 18  1  0  0  0  0
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  1 38  1  0  0  0  0
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 33 57  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012509

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(OC2=C(O[H])C(=C3SC(=O)N(C3=C2C2=C([H])C([H])=C([H])C([H])=C2[H])C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H23NO9S/c1-27-16-14(12-8-4-2-5-9-12)21(35-25-20(31)18(29)19(30)22(36-25)24(32)33)17(28)15(23(16)37-26(27)34)13-10-6-3-7-11-13/h2-11,18-20,22,25,28-31H,1H3,(H,32,33)/t18-,19-,20+,22-,25+/m0/s1

> <INCHI_KEY>
IHUHIFKVCBIAMM-QDSRYJPQSA-N

> <FORMULA>
C26H23NO9S

> <MOLECULAR_WEIGHT>
525.53

> <EXACT_MASS>
525.109352499

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
52.08450560187399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-2,3-dihydro-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.593107057

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.930017352899268

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1934820889720408

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5631948657549337

> <JCHEM_POLAR_SURFACE_AREA>
156.99

> <JCHEM_REFRACTIVITY>
132.06940000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 64  0  0  0  0  0  0  0  0999 V2000
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   -4.3545    2.9249    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    4.1108    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    4.3397    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4679    0.9602    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.3247    1.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8691    1.0212    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.6243    3.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    2.1202    3.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    0.3888    0.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8308   -0.2404    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.1444   -0.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0597    0.8388   -1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.8565   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0861   -2.1379    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.6735   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.5932   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -2.7720   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -3.5335   -2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -3.0750   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.8732   -3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.1337   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.8527   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6775    2.7758    4.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    4.8897    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2733    3.5653   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    3.1015    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.7156    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.7629    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    2.7210    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.4792    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972    0.1979    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -0.8882   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    1.2524   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.0383   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -2.7011   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -3.1026   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -4.4696   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.6228   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.5401   -4.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.2044   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
  7 14  1  0
 14 15  1  0
 14 16  2  0
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 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 30 37  2  0
 37  2  1  0
 37  6  1  0
 13  8  1  0
 28 18  1  0
 36 31  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  1
 20 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  6
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.872  -2.980  -1.962  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.348  -1.820  -1.152  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.651  -1.778  -0.842  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.556  -2.630  -1.177  0.00  0.00           O+0
HETATM    5  S   UNK     0      -4.798  -0.362   0.078  0.00  0.00           S+0
HETATM    6  C   UNK     0      -3.168   0.135   0.033  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468   1.221   0.571  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.239   2.185   1.334  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.627   1.963   2.628  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.354   2.925   3.312  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.683   4.111   2.672  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.296   4.340   1.371  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.579   3.369   0.725  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.113   1.350   0.367  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.416   2.419   0.897  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.477   0.383  -0.377  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.918   0.493  -0.600  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.856  -0.063   0.291  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.468   0.960   1.059  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.550   0.325   1.711  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.869   1.021   2.972  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.799   0.624   3.701  0.00  0.00           O+0
HETATM   23  O   UNK     0       3.128   2.120   3.340  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.688   0.389   0.700  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.831  -0.240   1.154  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.188  -0.144  -0.625  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.060   0.839  -1.591  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.857  -0.857  -0.495  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.086  -2.138   0.028  0.00  0.00           O+0
HETATM   30  C   UNK     0      -1.182  -0.674  -0.896  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.339  -1.593  -1.669  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.158  -2.772  -1.210  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.993  -3.534  -2.009  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.307  -3.075  -3.265  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.812  -1.873  -3.755  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.008  -1.134  -2.960  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.568  -0.853  -0.717  0.00  0.00           C+0
HETATM   38  H   UNK     0      -3.747  -3.477  -2.467  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.259  -2.620  -2.785  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.455  -3.768  -1.323  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.373   1.023   3.150  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.678   2.776   4.339  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.245   4.890   3.162  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.528   5.253   0.831  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.273   3.565  -0.318  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.902   3.102   1.430  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.384  -0.716   1.054  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.324  -0.763   1.881  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.644   2.721   2.684  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.912   1.479   0.547  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.597   0.198   0.668  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.925  -0.888  -0.974  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.939   1.252  -1.790  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.515  -1.038  -1.556  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.471  -2.701  -0.704  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.114  -3.103  -0.211  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.390  -4.470  -1.654  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.962  -3.623  -3.954  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.087  -1.540  -4.767  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.402  -0.204  -3.319  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   37                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   10   12   43                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12    8   45                                                  
CONECT   14    7   15   16                                                  
CONECT   15   14   46                                                       
CONECT   16   14   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28   47                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   24   48                                             
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   49                                                       
CONECT   24   20   25   26   50                                             
CONECT   25   24   51                                                       
CONECT   26   24   27   28   52                                             
CONECT   27   26   53                                                       
CONECT   28   26   29   18   54                                             
CONECT   29   28   55                                                       
CONECT   30   16   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   56                                                  
CONECT   33   32   34   57                                                  
CONECT   34   33   35   58                                                  
CONECT   35   34   36   59                                                  
CONECT   36   35   31   60                                                  
CONECT   37   30    2    6                                                  
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   15                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
CONECT   56   32                                                            
CONECT   57   33                                                            
CONECT   58   34                                                            
CONECT   59   35                                                            
CONECT   60   36                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

RDKit          3D

60 64  0  0  0  0  0  0  0  0999 V2000
   -2.8718   -2.9797   -1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.8196   -1.1522 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6506   -1.7780   -0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556   -2.6303   -1.1768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980   -0.3618    0.0776 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1682    0.1346    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676    1.2206    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386    2.1847    1.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.9631    2.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3545    2.9249    3.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6828    4.1108    2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2959    4.3397    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789    3.3691    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    1.3497    0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    2.4194    0.8971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4773    0.3827   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9176    0.4931   -0.6002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.0633    0.2914 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4679    0.9602    1.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    0.3247    1.7114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8691    1.0212    2.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7993    0.6243    3.7011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    2.1202    3.3401 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878    0.3888    0.6995 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8308   -0.2404    1.1538 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -0.1444   -0.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0597    0.8388   -1.5912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.8565   -0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0861   -2.1379    0.0279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1824   -0.6735   -0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3386   -1.5932   -1.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -2.7720   -1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926   -3.5335   -2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067   -3.0750   -3.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116   -1.8732   -3.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0084   -1.1337   -2.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5679   -0.8527   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -3.4765   -2.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -2.6203   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4553   -3.7678   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3729    1.0229    3.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6775    2.7758    4.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448    4.8897    3.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5282    5.2526    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2733    3.5653   -0.3179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9017    3.1015    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -0.7156    1.0535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3240   -0.7629    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6437    2.7210    2.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124    1.4792    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5972    0.1979    0.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250   -0.8882   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9385    1.2524   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5155   -1.0383   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -2.7011   -0.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -3.1026   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -4.4696   -1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619   -3.6228   -3.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -1.5401   -4.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022   -0.2044   -3.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  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
  7 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 20 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 30 37  2  0
 37  2  1  0
 37  6  1  0
 13  8  1  0
 28 18  1  0
 36 31  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  9 41  1  0
 10 42  1  0
 11 43  1  0
 12 44  1  0
 13 45  1  0
 15 46  1  0
 18 47  1  1
 20 48  1  1
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  6
 29 55  1  0
 32 56  1  0
 33 57  1  0
 34 58  1  0
 35 59  1  0
 36 60  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-2,3-dihydro-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₂₃NO₉S

Average Mass

525.5300 Da

Monoisotopic Mass

525.10935 Da

IUPAC Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-2,3-dihydro-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(6-hydroxy-3-methyl-2-oxo-4,7-diphenyl-1,3-benzothiazol-5-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CN1C(=O)SC2=C(C(O)=C(O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(=C12)C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C26H23NO9S/c1-27-16-14(12-8-4-2-5-9-12)21(35-25-20(31)18(29)19(30)22(36-25)24(32)33)17(28)15(23(16)37-26(27)34)13-10-6-3-7-11-13/h2-11,18-20,22,25,28-31H,1H3,(H,32,33)/t18-,19-,20+,22-,25+/m0/s1

InChI Key

IHUHIFKVCBIAMM-QDSRYJPQSA-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 sp. LZ35	NPAtlas	24507923

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	2.21	ALOGPS
logP	2.59	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	156.99 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	132.07 m³·mol⁻¹	ChemAxon
Polarizability	52.08 Å³	ChemAxon
Number of Rings	5	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

NPA014882

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31141638

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76314408

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Deng J, Lu C, Li S, Hao H, Li Z, Zhu J, Li Y, Shen Y: p-Terphenyl O-beta-glucuronides, DNA topoisomerase inhibitors from Streptomyces sp. LZ35DeltagdmAI. Bioorg Med Chem Lett. 2014 Mar 1;24(5):1362-5. doi: 10.1016/j.bmcl.2014.01.037. Epub 2014 Jan 25. [PubMed:24507923 ]
Wang X, Reynolds AR, Elshahawi SI, Shaaban KA, Ponomareva LV, Saunders MA, Elgumati IS, Zhang Y, Copley GC, Hower JC, Sunkara M, Morris AJ, Kharel MK, Van Lanen SG, Prendergast MA, Thorson JS: Terfestatins B and C, New p-Terphenyl Glycosides Produced by Streptomyces sp. RM-5-8. Org Lett. 2015 Jun 5;17(11):2796-9. doi: 10.1021/acs.orglett.5b01203. Epub 2015 May 11. [PubMed:25961722 ]
Yin M, Jiang M, Ren Z, Dong Y, Lu T: The complete genome sequence of Streptomyces autolyticus CGMCC 0516, the producer of geldanamycin, autolytimycin, reblastatin and elaiophylin. J Biotechnol. 2017 Jun 20;252:27-31. doi: 10.1016/j.jbiotec.2017.04.037. Epub 2017 May 2. [PubMed:28472671 ]

Showing NP-Card for Echoside E (NP0012509)

MOL for NP0012509 (Echoside E)

3D MOL for NP0012509 (Echoside E)

3D SDF for NP0012509 (Echoside E)

3D-SDF for NP0012509 (Echoside E)

PDB for NP0012509 (Echoside E)

3D PDB for NP0012509 (Echoside E)

SMILES for NP0012509 (Echoside E)

INCHI for NP0012509 (Echoside E)

Structure for NP0012509 (Echoside E)

3D Structure for NP0012509 (Echoside E)