NP-MRD: Showing NP-Card for Hygrocin B (NP0006158)

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Record Information

Version

1.0

Created at

2020-12-09 03:12:32 UTC

Updated at

2021-07-15 16:54:00 UTC

NP-MRD ID

NP0006158

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hygrocin B

Provided By

NPAtlas

Description

Hygrocin B is found in Streptomyces hygroscopicus. It was first documented in 2005 (PMID: 16378365).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118253D          

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    5.3258    1.8128   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.1348   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.6242    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.2572    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.9119    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -2.7888   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.6149    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -4.8559    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -4.4868    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -4.9188   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1482    5.4887    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    6.1317    1.3630 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  2  0  0  0  0
  5  6  1  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 13 14  1  6  0  0  0
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 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  2  0  0  0  0
 35  3  1  0  0  0  0
 21 13  1  0  0  0  0
 31 24  1  0  0  0  0
 36 20  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
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 35 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006158

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C(C([H])=C1C([H])([H])[H])C(=O)C1=C(C3=O)[C@](C([H])=C([H])C(=O)N1[H])(C(=O)O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])\C([H])=C([H])/[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C2=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H29NO8/c1-5-15-6-8-17(30)14(3)37-27(36)28(4)11-10-19(32)29-23-22(28)26(35)20-16(25(23)34)12-13(2)24(33)21(20)18(31)9-7-15/h6,8,10-12,14-15,17,30,33H,5,7,9H2,1-4H3,(H,29,32)/b8-6-/t14-,15-,17-,28-/m0/s1

> <INCHI_KEY>
YCXQGZJYZGFQSB-OQENIMDYSA-N

> <FORMULA>
C28H29NO8

> <MOLECULAR_WEIGHT>
507.539

> <EXACT_MASS>
507.189316898

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
53.089548204044476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,10Z,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
3.0021889486666655

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.957496392945698

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.3293151906364535

> <JCHEM_PKA_STRONGEST_BASIC>
-3.315769102633915

> <JCHEM_POLAR_SURFACE_AREA>
147.07

> <JCHEM_REFRACTIVITY>
137.65369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10Z,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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 31 24  1  0
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 35 65  1  0
 35 66  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       5.928   0.436   0.592  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.938   1.369  -0.062  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.657   0.563  -0.434  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.185   0.056   0.851  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.572  -1.099   0.908  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.585  -2.169  -0.044  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.763  -1.974  -1.362  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.259  -2.944   0.102  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.550  -4.399   0.246  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.472  -2.585  -0.956  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.811  -2.838  -1.344  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.048  -3.556  -2.393  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.980  -2.343  -0.639  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.217  -2.764  -1.531  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.159  -3.245   0.535  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.211  -3.439   1.305  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.459  -2.683   1.043  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.519  -3.234   1.419  0.00  0.00           O+0
HETATM   19  N   UNK     0      -4.575  -1.391   0.405  0.00  0.00           N+0
HETATM   20  C   UNK     0      -3.432  -0.546   0.087  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.157  -0.867  -0.323  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.172   0.202  -0.471  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.066  -0.094  -0.854  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.551   1.604  -0.195  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.863   1.877   0.207  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.397   3.130   0.483  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.601   4.220   0.366  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.152   5.585   0.656  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.321   4.010  -0.017  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.558   5.194  -0.121  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.770   2.758  -0.296  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.656   2.905  -0.613  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.970   3.736  -1.499  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.793   2.164   0.014  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.736   1.627  -1.022  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.860   0.804   0.365  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.050   1.062   0.730  0.00  0.00           O+0
HETATM   38  H   UNK     0       5.953   0.558   1.697  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.965   0.593   0.213  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.696  -0.636   0.410  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.667   2.142   0.703  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.326   1.813  -0.981  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.064  -0.135  -1.150  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.329   0.624   1.793  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.968  -1.257   1.829  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.373  -2.912   0.289  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.099  -2.789  -1.787  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.739  -2.615   1.048  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.856  -4.856   0.962  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.599  -4.487   0.650  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.502  -4.919  -0.753  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.853  -3.059  -2.539  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.832  -1.869  -1.704  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.795  -3.547  -1.081  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.309  -3.839   0.813  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.200  -4.138   2.125  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.536  -1.032   0.173  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.451   3.255   0.796  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.148   5.489   1.132  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.497   6.132   1.363  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.267   6.133  -0.295  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.918   6.082   0.063  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.433   2.904   0.610  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.477   1.435   0.776  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.169   1.287  -1.884  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.326   2.513  -1.412  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3   41   42                                             
CONECT    3    2    4   35   43                                             
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8   46                                             
CONECT    7    6   47                                                       
CONECT    8    6    9   10   48                                             
CONECT    9    8   49   50   51                                             
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   21                                             
CONECT   14   13   52   53   54                                             
CONECT   15   13   16   55                                                  
CONECT   16   15   17   56                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   57                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22   13                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27   58                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   59   60   61                                             
CONECT   29   27   30   31                                                  
CONECT   30   29   62                                                       
CONECT   31   29   32   24                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   63   64                                             
CONECT   35   34    3   65   66                                             
CONECT   36   25   37   20                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51    9                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   19                                                            
CONECT   58   26                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   34                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
    5.9280    0.4360    0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    1.3694   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    0.5632   -0.4338 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1846    0.0561    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723   -1.0994    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848   -2.1688   -0.0441 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7628   -1.9741   -1.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -2.9439    0.1018 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5498   -4.3994    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -2.5851   -0.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8107   -2.8384   -1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0475   -3.5562   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -2.3431   -0.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2167   -2.7639   -1.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -3.2453    0.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113   -3.4389    1.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -2.6833    1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5195   -3.2340    1.4191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.3907    0.4053 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -0.5464    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.8673   -0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1724    0.2016   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.0935   -0.8542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    1.6039   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634    1.8772    0.2067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965    3.1296    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6011    4.2203    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    5.5851    0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3211    4.0100   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5578    5.1938   -0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697    2.7577   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6564    2.9054   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    3.7355   -1.4991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    2.1639    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    1.6272   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8597    0.8040    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    1.0616    0.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9532    0.5578    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    0.5927    0.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959   -0.6362    0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673    2.1421    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3258    1.8128   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0636   -0.1348   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3287    0.6242    1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681   -1.2572    1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -2.9119    0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0995   -2.7888   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -2.6149    1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8562   -4.8559    0.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5989   -4.4868    0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5018   -4.9188   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533   -3.0590   -2.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8324   -1.8688   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7949   -3.5471   -1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -3.8390    0.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2003   -4.1382    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359   -1.0315    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    3.2546    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1482    5.4887    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    6.1317    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2665    6.1335   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    6.0821    0.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    2.9043    0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4771    1.4351    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.2872   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.5126   -1.4118 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  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 34 35  1  0
 25 36  1  0
 36 37  2  0
 35  3  1  0
 21 13  1  0
 31 24  1  0
 36 20  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  6
  4 44  1  0
  5 45  1  0
  6 46  1  1
  7 47  1  0
  8 48  1  1
  9 49  1  0
  9 50  1  0
  9 51  1  0
 14 52  1  0
 14 53  1  0
 14 54  1  0
 15 55  1  0
 16 56  1  0
 19 57  1  0
 26 58  1  0
 28 59  1  0
 28 60  1  0
 28 61  1  0
 30 62  1  0
 34 63  1  0
 34 64  1  0
 35 65  1  0
 35 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₂₉NO₈

Average Mass

507.5390 Da

Monoisotopic Mass

507.18932 Da

IUPAC Name

(9R,10Z,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone

Traditional Name

(9R,10Z,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatetracyclo[19.3.1.0^{5,24}.0^{16,22}]pentacosa-1(24),2,4,10,17,21-hexaene-6,15,19,23,25-pentone

CAS Registry Number

Not Available

SMILES

CCC1CCC(=O)C2=C3C(=O)C4=C(NC(=O)C=C[C@]4(C)C(=O)O[C@@H](C)[C@@H](O)\C=C/1)C(=O)C3=CC(C)=C2O

InChI Identifier

InChI=1S/C28H29NO8/c1-5-15-6-8-17(30)14(3)37-27(36)28(4)11-10-19(32)29-23-22(28)26(35)20-16(25(23)34)12-13(2)24(33)21(20)18(31)9-7-15/h6,8,10-12,14-15,17,30,33H,5,7,9H2,1-4H3,(H,29,32)/b8-6-/t14-,15?,17-,28-/m0/s1

InChI Key

YCXQGZJYZGFQSB-OQENIMDYSA-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 hygroscopicus	NPAtlas	16378365

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	2.68	ALOGPS
logP	3	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.33	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.07 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	137.65 m³·mol⁻¹	ChemAxon
Polarizability	53.09 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Cai P, Kong F, Ruppen ME, Glasier G, Carter GT: Hygrocins a and B, naphthoquinone macrolides from Streptomyces hygroscopicus. J Nat Prod. 2005 Dec;68(12):1736-42. doi: 10.1021/np050272l. [PubMed:16378365 ]

Showing NP-Card for Hygrocin B (NP0006158)

MOL for NP0006158 (Hygrocin B)

3D MOL for NP0006158 (Hygrocin B)

3D SDF for NP0006158 (Hygrocin B)

3D-SDF for NP0006158 (Hygrocin B)

PDB for NP0006158 (Hygrocin B)

3D PDB for NP0006158 (Hygrocin B)

SMILES for NP0006158 (Hygrocin B)

INCHI for NP0006158 (Hygrocin B)

Structure for NP0006158 (Hygrocin B)

3D Structure for NP0006158 (Hygrocin B)