NP-MRD: Showing NP-Card for N-demethylcelesticetin (NP0021453)

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Record Information

Version

2.0

Created at

2021-01-06 06:42:48 UTC

Updated at

2021-07-15 17:36:24 UTC

NP-MRD ID

NP0021453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-demethylcelesticetin

Provided By

NPAtlas

Description

N-demethylcelesticetin is found in Streptomyces, Streptomyces caelestis and Streptomyces caelestis strain 22218a. N-demethylcelesticetin was first documented in 1973 (PMID: 4781281). Based on a literature review very few articles have been published on N-Demethylcelesticetin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

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M  END

     RDKit          3D

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  Mrv1652306242105153D          

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    9.7815   -0.9317   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5729    0.9264   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    2.0719   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    2.6230   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
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  5 14  1  0  0  0  0
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 13  9  1  0  0  0  0
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 28 23  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  3 39  1  6  0  0  0
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 35 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)OC([H])([H])C([H])([H])S[C@@]1([H])O[C@@]([H])([C@]([H])(N([H])C(=O)[C@@]2([H])N([H])C([H])([H])C([H])([H])C2([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34N2O9S/c1-12(32-2)16(25-21(30)14-7-5-9-24-14)20-18(28)17(27)19(29)23(34-20)35-11-10-33-22(31)13-6-3-4-8-15(13)26/h3-4,6,8,12,14,16-20,23-24,26-29H,5,7,9-11H2,1-2H3,(H,25,30)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1

> <INCHI_KEY>
JGNMAXOBERVZHJ-FWXYZYEUSA-N

> <FORMULA>
C23H34N2O9S

> <MOLECULAR_WEIGHT>
514.59

> <EXACT_MASS>
514.198501857

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.15902913981205

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-{[(2S)-pyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.05136556395151237

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.252357071054176

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.062092693091527

> <JCHEM_PKA_STRONGEST_BASIC>
9.457111263238373

> <JCHEM_POLAR_SURFACE_AREA>
166.81

> <JCHEM_REFRACTIVITY>
126.74759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[(2S)-pyrrolidin-2-ylformamido]propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 71  0  0  0  0  0  0  0  0999 V2000
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    1.1207    3.6098    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
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  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  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
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13  9  1  0
 34 14  1  0
 28 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
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 27 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 32 66  1  1
 33 67  1  0
 34 68  1  1
 35 69  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      -1.709  -3.229   0.641  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.217  -2.075   0.031  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.869  -1.716  -1.121  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.934  -1.687  -2.317  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.474  -0.323  -0.905  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.362  -0.398   0.209  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.738  -0.048   0.154  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.166   0.366  -0.961  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.668  -0.139   1.295  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.045  -1.615   1.540  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.071  -1.892   0.444  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.662  -0.524   0.178  0.00  0.00           C+0
HETATM   13  N   UNK     0      -6.969   0.445   0.971  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.407   0.717  -0.795  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.596   0.473   0.315  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.559   1.278   0.207  0.00  0.00           C+0
HETATM   17  S   UNK     0       1.438   1.254   1.760  0.00  0.00           S+0
HETATM   18  C   UNK     0       3.208   0.871   1.543  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.566   0.757   0.090  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.937   0.513  -0.056  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.603  -0.577   0.446  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.954  -1.426   1.092  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.040  -0.711   0.208  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.751  -1.787   0.684  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.104  -1.886   0.439  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.781  -0.932  -0.274  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.082   0.154  -0.756  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.735   0.247  -0.512  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.063   1.351  -1.020  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.271   2.631  -0.325  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.121   3.610   0.200  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.141   3.026   0.003  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.373   4.347  -0.404  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.062   2.081  -0.769  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.130   2.624  -2.079  0.00  0.00           O+0
HETATM   36  H   UNK     0      -1.078  -3.381   1.561  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.766  -3.173   0.928  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.453  -4.081  -0.034  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.691  -2.404  -1.326  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.004  -2.674  -2.815  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.262  -0.945  -3.070  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.112  -1.530  -2.016  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.028  -0.112  -1.862  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.991  -0.720   1.134  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.333   0.274   2.238  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.158  -2.262   1.479  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.537  -1.761   2.517  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.808  -2.647   0.730  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.529  -2.287  -0.468  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.735  -0.544   0.506  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.651  -0.255  -0.908  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.881   1.379   0.562  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.782   0.721  -1.736  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.166   0.692  -0.583  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.796   1.713   1.969  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.426  -0.034   2.120  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.970  -0.057  -0.414  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.322   1.677  -0.471  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.204  -2.541   1.256  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.704  -2.725   0.806  0.00  0.00           H+0
HETATM   61  H   UNK     0      10.846  -0.993  -0.477  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.573   0.926  -1.319  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.519   2.072  -1.558  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.379   2.623  -1.438  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.657   4.310   0.672  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.294   2.870   1.073  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.199   4.998   0.335  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.093   2.083  -0.384  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.020   3.006  -2.269  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5   39                                             
CONECT    4    3   40   41   42                                             
CONECT    5    3    6   14   43                                             
CONECT    6    5    7   44                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   45                                             
CONECT   10    9   11   46   47                                             
CONECT   11   10   12   48   49                                             
CONECT   12   11   13   50   51                                             
CONECT   13   12    9   52                                                  
CONECT   14    5   15   34   53                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   30   54                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   55   56                                             
CONECT   19   18   20   57   58                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   59                                                  
CONECT   25   24   26   60                                                  
CONECT   26   25   27   61                                                  
CONECT   27   26   28   62                                                  
CONECT   28   27   29   23                                                  
CONECT   29   28   63                                                       
CONECT   30   16   31   32   64                                             
CONECT   31   30   65                                                       
CONECT   32   30   33   34   66                                             
CONECT   33   32   67                                                       
CONECT   34   32   35   14   68                                             
CONECT   35   34   69                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    4                                                            
CONECT   42    4                                                            
CONECT   43    5                                                            
CONECT   44    6                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   16                                                            
CONECT   55   18                                                            
CONECT   56   18                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66   32                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
CONECT   69   35                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

RDKit          3D

69 71  0  0  0  0  0  0  0  0999 V2000
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   -1.8691   -1.7158   -1.1208 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9341   -1.6870   -2.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.3231   -0.9053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3621   -0.3975    0.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -0.0484    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657    0.3655   -0.9607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6680   -0.1386    1.2945 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0454   -1.6152    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0709   -1.8924    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6616   -0.5239    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9689    0.4454    0.9707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066    0.7174   -0.7946 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5961    0.4729    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    1.2780    0.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4384    1.2535    1.7600 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2077    0.8707    1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.7573    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9367    0.5133   -0.0555 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6028   -0.5772    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537   -1.4261    1.0922 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -0.7112    0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7508   -1.7866    0.6843 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1039   -1.8856    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815   -0.9317   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0817    0.1543   -0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7353    0.2470   -0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0633    1.3508   -1.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2709    2.6305   -0.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1207    3.6098    0.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1407    3.0255    0.0029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3727    4.3473   -0.4044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619    2.0812   -0.7688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1300    2.6240   -2.0785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0783   -3.3807    1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7663   -3.1729    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4532   -4.0808   -0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6912   -2.4037   -1.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -2.6735   -2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -0.9445   -3.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -1.5300   -2.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279   -0.1118   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908   -0.7197    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3331    0.2737    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -2.2624    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5371   -1.7608    2.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8080   -2.6465    0.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5293   -2.2874   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7349   -0.5441    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6511   -0.2549   -0.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8814    1.3789    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7823    0.7212   -1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1661    0.6924   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    1.7132    1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -0.0344    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700   -0.0573   -0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2039   -2.5414    1.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042   -2.7253    0.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8462   -0.9925   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5729    0.9264   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    2.0719   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    2.6230   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    4.3102    0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    2.8696    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990    4.9978    0.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0930    2.0829   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0199    3.0060   -2.2689 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
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  5 14  1  0
 14 15  1  0
 15 16  1  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
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 16 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 13  9  1  0
 34 14  1  0
 28 23  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  6
  4 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  6
  6 44  1  0
  9 45  1  1
 10 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  0
 12 51  1  0
 13 52  1  0
 14 53  1  6
 16 54  1  6
 18 55  1  0
 18 56  1  0
 19 57  1  0
 19 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 29 63  1  0
 30 64  1  6
 31 65  1  0
 32 66  1  1
 33 67  1  0
 34 68  1  1
 35 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(1R,2R)-2-Methoxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulfanyl}oxan-2-yl]propyl]pyrrolidine-2-carboximidate	Generator
(2S)-N-[(1R,2R)-2-Methoxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulphanyl}oxan-2-yl]propyl]pyrrolidine-2-carboximidate	Generator
(2S)-N-[(1R,2R)-2-Methoxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-{[2-(2-hydroxybenzoyloxy)ethyl]sulphanyl}oxan-2-yl]propyl]pyrrolidine-2-carboximidic acid	Generator

Chemical Formula

C₂₃H₃₄N₂O₉S

Average Mass

514.5900 Da

Monoisotopic Mass

514.19850 Da

IUPAC Name

2-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-{[(2S)-pyrrolidin-2-yl]formamido}propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

Traditional Name

2-{[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(1R,2R)-2-methoxy-1-[(2S)-pyrrolidin-2-ylformamido]propyl]oxan-2-yl]sulfanyl}ethyl 2-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1)[C@@H]1O[C@H](SCCOC(=O)C2=CC=CC=C2O)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C23H34N2O9S/c1-12(32-2)16(25-21(30)14-7-5-9-24-14)20-18(28)17(27)19(29)23(34-20)35-11-10-33-22(31)13-6-3-4-8-15(13)26/h3-4,6,8,12,14,16-20,23-24,26-29H,5,7,9-11H2,1-2H3,(H,25,30)/t12-,14+,16-,17+,18-,19-,20+,23-/m1/s1

InChI Key

JGNMAXOBERVZHJ-FWXYZYEUSA-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	4781281
Streptomyces caelestis	LOTUS Database	35616633
Streptomyces caelestis strain 22218a	Bacteria	KNApSAcK

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	0.18	ALOGPS
logP	-0.051	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	9.46	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.81 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	126.75 m³·mol⁻¹	ChemAxon
Polarizability	53.16 Å³	ChemAxon
Number of Rings	3	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

NPA021181

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018855

Chemspider ID

78443168

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589193

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Coats JH, Lemaux PG, Sebek OK: Antibiotics produced by mutants of Streptomyces caelestis. II. N-demethylcelesticetin and N-demethyl-7-O-demethylcelesticetin. J Antibiot (Tokyo). 1973 Jan;26(1):7-14. doi: 10.7164/antibiotics.26.7. [PubMed:4781281 ]

Showing NP-Card for N-demethylcelesticetin (NP0021453)

MOL for NP0021453 (N-demethylcelesticetin)

3D MOL for NP0021453 (N-demethylcelesticetin)

3D SDF for NP0021453 (N-demethylcelesticetin)

3D-SDF for NP0021453 (N-demethylcelesticetin)

PDB for NP0021453 (N-demethylcelesticetin)

3D PDB for NP0021453 (N-demethylcelesticetin)

SMILES for NP0021453 (N-demethylcelesticetin)

INCHI for NP0021453 (N-demethylcelesticetin)

Structure for NP0021453 (N-demethylcelesticetin)

3D Structure for NP0021453 (N-demethylcelesticetin)