NP-MRD: Showing NP-Card for UK-78630 (NP0006089)

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Record Information

Version

2.0

Created at

2020-12-09 03:09:33 UTC

Updated at

2021-07-15 16:53:48 UTC

NP-MRD ID

NP0006089

Secondary Accession Numbers

None

Natural Product Identification

Common Name

UK-78630

Provided By

NPAtlas

Description

UK-78630 is found in Streptomyces hygroscopicus. Based on a literature review very few articles have been published on UK-78630.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

104108  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012119033D          

104108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0006089

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12\C3=C(\[H])/C(/[H])=C([H])\[C@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])\C(=C([H])/C([H])([H])[C@@]4([H])O[C@]5(O[C@]([H])(C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C5([H])[H])C([H])([H])[C@@]([H])(OC(=O)[C@]1([H])C([H])=C(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])OC3([H])[H])C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O9/c1-10-23(4)33-26(7)16-17-38(48-33)20-30-19-29(47-38)15-14-25(6)32(46-36(40)22(2)3)24(5)12-11-13-28-21-44-35-34(43-9)27(8)18-31(37(41)45-30)39(28,35)42/h10-14,18,22,24,26,29-35,42H,15-17,19-21H2,1-9H3/b12-11-,23-10+,25-14-,28-13-/t24-,26-,29+,30-,31-,32+,33+,34+,35+,38+,39+/m0/s1

> <INCHI_KEY>
PBMYZOQHPGMINM-WAKVIOIYSA-N

> <FORMULA>
C39H56O9

> <MOLECULAR_WEIGHT>
668.868

> <EXACT_MASS>
668.392433383

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.73530763263753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-24'-hydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-12'-yl 2-methylpropanoate

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
6.186216168333331

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.603529502543605

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726815803632396

> <JCHEM_POLAR_SURFACE_AREA>
109.75

> <JCHEM_REFRACTIVITY>
185.98450000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-24'-hydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-12'-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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  4 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  6
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  1
 11 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  1
 14 68  1  0
 14 69  1  0
 15 70  1  1
 16 71  1  0
 16 72  1  0
 17 73  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  1
 24 78  1  6
 25 79  1  0
 25 80  1  0
 25 81  1  0
 26 82  1  0
 26 83  1  0
 26 84  1  0
 27 85  1  6
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 30 90  1  0
 31 91  1  0
 33 92  1  0
 33 93  1  0
 35 94  1  1
 36 95  1  1
 38 96  1  0
 38 97  1  0
 38 98  1  0
 40 99  1  0
 40100  1  0
 40101  1  0
 41102  1  0
 42103  1  6
 47104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.217  -1.979   2.751  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.978  -2.183   1.952  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.328  -1.183   1.415  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.836   0.204   1.602  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.076  -1.329   0.601  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.113  -0.593   1.232  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.847  -0.664   0.602  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.045  -1.255  -0.765  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.168  -0.589  -1.541  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.433  -0.749  -0.774  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.374  -1.691  -1.470  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.377   0.768   0.551  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.932   0.901   0.211  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.156  -0.373   0.471  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.776  -1.283   1.486  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.002  -2.610   1.364  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.284  -2.857  -0.058  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.477  -2.869  -0.595  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.699  -3.599  -1.859  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.591  -2.159   0.059  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.667  -3.115   0.124  0.00  0.00           O+0
HETATM   22  C   UNK     0      -4.278  -3.462   1.305  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.871  -2.916   2.354  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.387  -4.443   1.398  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.961  -5.803   0.899  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.867  -4.571   2.826  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.007  -0.983  -0.793  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.115  -1.523  -1.714  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.611   0.022   0.151  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.379   0.997  -0.295  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.175   1.769  -1.485  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.259   2.679  -1.713  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.959   3.678  -2.785  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.452   4.796  -2.100  0.00  0.00           O+0
HETATM   35  C   UNK     0      -2.590   4.543  -0.734  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.715   5.318   0.158  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.827   6.678  -0.081  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.355   7.370   1.003  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.308   4.868   0.176  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.637   5.647   1.054  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.138   3.853  -0.518  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.806   3.084  -1.386  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.227   1.799  -1.802  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.746   1.230  -2.818  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.818   1.202  -1.164  0.00  0.00           O+0
HETATM   46  C   UNK     0      -2.155   3.034  -0.761  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.251   2.460   0.457  0.00  0.00           O+0
HETATM   48  O   UNK     0       2.096  -1.506   1.366  0.00  0.00           O+0
HETATM   49  H   UNK     0       7.965  -1.343   3.619  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.961  -1.408   2.154  0.00  0.00           H+0
HETATM   51  H   UNK     0       8.642  -2.960   3.054  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.590  -3.196   1.804  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.024   0.962   1.444  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.153   0.356   2.667  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.677   0.401   0.901  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.885  -2.417   0.549  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.259  -2.319  -0.669  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.144  -1.157  -1.402  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.931   0.459  -1.809  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.226  -1.141  -2.514  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.889   0.242  -0.586  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.894  -1.097  -2.261  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.160  -2.105  -0.825  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.798  -2.516  -1.929  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.036   1.292  -0.177  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.598   1.228   1.549  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.526   1.740   0.832  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.052  -0.889  -0.491  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.822  -0.044   0.870  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.545  -0.907   2.504  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.728  -3.418   1.682  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.835  -2.676   2.047  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.596  -3.043  -0.701  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.492  -4.389  -1.729  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.946  -2.908  -2.680  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.799  -4.163  -2.190  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.393  -1.813   1.069  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.268  -4.147   0.789  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.362  -5.627  -0.022  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.862  -6.408   0.640  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.333  -6.269   1.669  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.898  -4.978   2.874  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.170  -5.248   3.381  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.911  -3.578   3.326  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.197  -0.546  -1.371  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.967  -1.143  -2.751  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.092  -1.113  -1.383  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.187  -2.612  -1.694  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.430  -0.030   1.220  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.264   1.183   0.362  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.897   1.638  -2.321  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.911   4.048  -3.251  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.349   3.307  -3.592  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.633   4.521  -0.424  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.101   5.156   1.210  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.451   8.440   0.834  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.296   6.867   1.288  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.644   7.220   1.848  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.615   5.125   1.131  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.717   6.667   0.629  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.243   5.745   2.076  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.190   3.611  -0.439  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.892   3.743  -2.309  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.865   3.039   1.135  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3   53   54   55                                             
CONECT    5    3    6   10   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   48                                             
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   59   60                                             
CONECT   10    9   11    5   61                                             
CONECT   11   10   62   63   64                                             
CONECT   12    7   13   65   66                                             
CONECT   13   12   14   45   67                                             
CONECT   14   13   15   68   69                                             
CONECT   15   14   16   48   70                                             
CONECT   16   15   17   71   72                                             
CONECT   17   16   18   73                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   74   75   76                                             
CONECT   20   18   21   27   77                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26   78                                             
CONECT   25   24   79   80   81                                             
CONECT   26   24   82   83   84                                             
CONECT   27   20   28   29   85                                             
CONECT   28   27   86   87   88                                             
CONECT   29   27   30   89                                                  
CONECT   30   29   31   90                                                  
CONECT   31   30   32   91                                                  
CONECT   32   31   33   46                                                  
CONECT   33   32   34   92   93                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   46   94                                             
CONECT   36   35   37   39   95                                             
CONECT   37   36   38                                                       
CONECT   38   37   96   97   98                                             
CONECT   39   36   40   41                                                  
CONECT   40   39   99  100  101                                             
CONECT   41   39   42  102                                                  
CONECT   42   41   43   46  103                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   13                                                       
CONECT   46   42   47   32   35                                             
CONECT   47   46  104                                                       
CONECT   48   15    7                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    5                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   14                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   25                                                            
CONECT   81   25                                                            
CONECT   82   26                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   33                                                            
CONECT   93   33                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   40                                                            
CONECT  102   41                                                            
CONECT  103   42                                                            
CONECT  104   47                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  216    0
END

RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    8.2173   -1.9789    2.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -2.1826    1.9525 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3283   -1.1834    1.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8360    0.2041    1.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -1.3295    0.6011 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1127   -0.5930    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -0.6642    0.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0452   -1.2548   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -0.5890   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4331   -0.7491   -0.7741 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3737   -1.6913   -1.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.7682    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.9006    0.2110 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1557   -0.3726    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -1.2831    1.4860 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0015   -2.6103    1.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844   -2.8565   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771   -2.8691   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987   -3.5993   -1.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5912   -2.1591    0.0586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6671   -3.1146    0.1241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -3.4615    1.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8713   -2.9164    2.3540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3867   -4.4430    1.3979 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9606   -5.8031    0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8667   -4.5705    2.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -0.9825   -0.7931 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1153   -1.5227   -1.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6110    0.0224    0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792    0.9974   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    1.7687   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593    2.6793   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    3.6780   -2.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4521    4.7956   -2.1003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    4.5432   -0.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7153    5.3182    0.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8274    6.6783   -0.0809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    7.3701    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3079    4.8680    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6371    5.6473    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    3.8528   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    3.0840   -1.3861 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2272    1.7986   -1.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.2305   -2.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8183    1.2019   -1.1644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1550    3.0344   -0.7612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2505    2.4597    0.4569 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9648   -1.3427    3.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8619   -6.4079    0.6403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327   -6.2691    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8981   -4.9784    2.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -5.2478    3.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9112   -3.5775    3.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -0.5461   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -1.1434   -2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -1.1129   -1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1873   -2.6118   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4298   -0.0300    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2638    1.1832    0.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8966    1.6383   -2.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    4.0484   -3.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3486    3.3073   -3.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6330    4.5210   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1013    5.1558    1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    8.4395    0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2962    6.8665    1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6443    7.2203    1.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    5.1248    1.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7172    6.6666    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2434    5.7453    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8916    3.7425   -2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    3.0395    1.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 47104  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1'r,2R,4's,5S,6S,8'r,10'z,12'r,13's,14'z,20'r,21'r,24's)-6-[(2E)-But-2-en-2-yl]-24'-hydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1,.0,]pentacosane]-10',14',16',22'-tetraen-12'-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₃₉H₅₆O₉

Average Mass

668.8680 Da

Monoisotopic Mass

668.39243 Da

IUPAC Name

(1'R,2R,4'S,5S,6S,8'R,10'Z,12'R,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2E)-but-2-en-2-yl]-24'-hydroxy-21'-methoxy-5,11',13',22'-tetramethyl-2'-oxo-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-12'-yl 2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H]2OC\C3=C\C=C/[C@H](C)[C@@H](OC(=O)C(C)C)\C(C)=C/C[C@@H]4C[C@@H](C[C@]5(CC[C@H](C)[C@H](O5)C(\C)=C\C)O4)OC(=O)[C@H](C=C1C)[C@@]23O

InChI Identifier

InChI=1S/C39H56O9/c1-10-23(4)33-26(7)16-17-38(48-33)20-30-19-29(47-38)15-14-25(6)32(46-36(40)22(2)3)24(5)12-11-13-28-21-44-35-34(43-9)27(8)18-31(37(41)45-30)39(28,35)42/h10-14,18,22,24,26,29-35,42H,15-17,19-21H2,1-9H3/b12-11-,23-10+,25-14-,28-13-/t24-,26-,29+,30-,31-,32+,33+,34+,35+,38+,39+/m0/s1

InChI Key

PBMYZOQHPGMINM-WAKVIOIYSA-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	1624368

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	6.42	ALOGPS
logP	6.19	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.75 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.98 m³·mol⁻¹	ChemAxon
Polarizability	74.74 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA007340

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585151

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for UK-78630 (NP0006089)

MOL for NP0006089 (UK-78630)

3D MOL for NP0006089 (UK-78630)

3D SDF for NP0006089 (UK-78630)

3D-SDF for NP0006089 (UK-78630)

PDB for NP0006089 (UK-78630)

3D PDB for NP0006089 (UK-78630)

SMILES for NP0006089 (UK-78630)

INCHI for NP0006089 (UK-78630)

Structure for NP0006089 (UK-78630)

3D Structure for NP0006089 (UK-78630)