NP-MRD: Showing NP-Card for Varioxiranol F (NP0014756)

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Record Information

Version

2.0

Created at

2021-01-05 23:50:22 UTC

Updated at

2021-07-15 17:18:08 UTC

NP-MRD ID

NP0014756

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Varioxiranol F

Provided By

NPAtlas

Description

Varioxiranol F is found in Aspergillus stellatus and Emericella. Based on a literature review very few articles have been published on Varioxiranol F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107083D          

 98102  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107083D          

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 10 62  1  0  0  0  0
 15 63  1  0  0  0  0
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 16 65  1  1  0  0  0
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 19 67  1  0  0  0  0
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 34 88  1  0  0  0  0
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 39 91  1  0  0  0  0
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 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
 41 95  1  0  0  0  0
 43 96  1  0  0  0  0
 49 97  1  6  0  0  0
 50 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C4C(OC([H])([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])[C@@]4([H])O[H])=C(C([H])=C3OC2=C(C([H])=C1[H])C([H])([H])[C@]([H])(O[H])C(OC([H])([H])C1=C(\C([H])=C(/[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C([H])C([H])=C1OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h9,11-17,25,27-28,32,36,41-45H,2,8,10,18-20H2,1,3-7H3/b15-13+/t25-,27+,28-,32+,36-/m1/s1

> <INCHI_KEY>
BNTXWMVHNUEIIH-NAIJDBKJSA-N

> <FORMULA>
C40H48O10

> <MOLECULAR_WEIGHT>
688.814

> <EXACT_MASS>
688.324747746

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.22367062771573

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-9-[(2S)-3-({2-[(1E,3R,4S)-3,4-dihydroxyhept-1-en-1-yl]-6-methoxyphenyl}methoxy)-2-hydroxy-3-methylbutyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

> <ALOGPS_LOGP>
4.20

> <JCHEM_LOGP>
6.099896223000002

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.22126740435727

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.673446499140857

> <JCHEM_PKA_STRONGEST_BASIC>
-3.169742341658676

> <JCHEM_POLAR_SURFACE_AREA>
155.14000000000001

> <JCHEM_REFRACTIVITY>
192.08579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-9-[(2S)-3-({2-[(1E,3R,4S)-3,4-dihydroxyhept-1-en-1-yl]-6-methoxyphenyl}methoxy)-2-hydroxy-3-methylbutyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2H-1,10-dioxatetraphen-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98102  0  0  0  0  0  0  0  0999 V2000
  -10.5602    1.3986   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
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 13 14  2  0
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 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  6
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
 24 34  1  0
 34 35  2  0
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 36 37  2  0
 37 38  1  0
 38 39  1  0
 14 40  1  0
 40 41  2  0
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 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49  4  1  0
 48  7  1  0
 47 11  1  0
 44 13  1  0
 37 23  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  6
  5 57  1  0
  5 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  1
 17 66  1  0
 19 67  1  0
 19 68  1  0
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 20 70  1  0
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 22 73  1  0
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 25 75  1  0
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 29 79  1  1
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 43 96  1  0
 49 97  1  6
 50 98  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -10.560   1.399  -1.446  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.533   1.046  -0.723  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.720   0.966   0.771  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.223   0.732  -1.281  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.102   0.882  -2.783  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.775   1.255  -3.159  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.675   0.947  -2.372  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.473   0.474  -2.825  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.307   0.268  -4.314  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.450   0.194  -1.963  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.646   0.395  -0.615  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.697   0.136   0.254  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.801   0.289   1.542  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.740  -0.020   2.361  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.420  -0.510   1.928  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.520   0.537   1.432  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.106   1.235   0.323  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.937   0.086   1.333  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.365  -0.710   2.552  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.813   1.335   1.297  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.149  -0.709   0.213  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.482  -1.178   0.206  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.706  -1.969  -1.004  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.900  -2.579  -1.186  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.078  -2.563  -0.366  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.341  -1.831   0.672  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.665  -1.971   1.414  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.146  -3.254   1.268  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.661  -0.971   0.873  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.911  -1.193  -0.490  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.117   0.432   1.010  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.141   1.417   0.463  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.617   2.822   0.598  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.012  -3.320  -2.390  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.989  -3.401  -3.285  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.785  -2.749  -3.042  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.630  -2.025  -1.898  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.453  -1.374  -1.640  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.378  -1.424  -2.538  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.894   0.155   3.737  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.055   0.618   4.271  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.168   0.946   3.455  0.00  0.00           C+0
HETATM   43  O   UNK     0      -5.299   1.401   4.027  0.00  0.00           O+0
HETATM   44  C   UNK     0      -3.990   0.766   2.118  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.021   1.057   1.258  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.118   1.478   1.649  0.00  0.00           O+0
HETATM   47  C   UNK     0      -4.856   0.878  -0.093  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.865   1.154  -0.973  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.187   1.680  -0.680  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.579   2.415   0.340  0.00  0.00           O+0
HETATM   51  H   UNK     0     -11.534   1.631  -0.973  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.590   1.497  -2.529  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.873   0.426   1.228  0.00  0.00           H+0
HETATM   54  H   UNK     0     -10.645   0.373   1.018  0.00  0.00           H+0
HETATM   55  H   UNK     0      -9.789   1.986   1.192  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.998  -0.327  -1.062  0.00  0.00           H+0
HETATM   57  H   UNK     0      -8.422   0.016  -3.358  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.719   1.768  -3.069  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.746   1.146  -4.848  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.247   0.106  -4.571  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.903  -0.612  -4.635  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.525  -0.172  -2.320  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.025  -1.167   2.702  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.608  -1.211   1.060  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.457   1.353   2.270  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.903   1.524  -0.200  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.870  -0.329   3.476  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.447  -0.553   2.717  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.183  -1.788   2.460  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.048   1.645   0.261  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.753   1.142   1.872  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.278   2.143   1.842  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.672  -1.760   1.116  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.063  -0.239   0.093  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.906  -3.266  -0.608  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.713  -1.100   1.060  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.523  -1.748   2.490  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.906  -3.258   0.614  0.00  0.00           H+0
HETATM   79  H   UNK     0       9.627  -1.020   1.377  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.254  -0.644  -0.998  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.894   0.720   2.038  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.235   0.517   0.314  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.371   1.232  -0.599  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.104   1.365   1.022  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.911   2.940   1.447  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.487   3.514   0.772  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.121   3.159  -0.317  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.954  -3.845  -2.612  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.081  -3.972  -4.214  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.020  -2.872  -3.811  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.221  -0.456  -2.476  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.672  -1.449  -3.613  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.293  -2.299  -2.380  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.076  -0.080   4.404  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.185   0.758   5.348  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.142   1.674   3.688  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.266   2.532  -1.494  0.00  0.00           H+0
HETATM   98  H   UNK     0      -7.445   3.362   0.251  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   49   56                                             
CONECT    5    4    6   57   58                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   48                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   59   60   61                                             
CONECT   10    8   11   62                                                  
CONECT   11   10   12   47                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   44                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   63   64                                             
CONECT   16   15   17   18   65                                             
CONECT   17   16   66                                                       
CONECT   18   16   19   20   21                                             
CONECT   19   18   67   68   69                                             
CONECT   20   18   70   71   72                                             
CONECT   21   18   22                                                       
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   37                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   75                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28   29   77                                             
CONECT   28   27   78                                                       
CONECT   29   27   30   31   79                                             
CONECT   30   29   80                                                       
CONECT   31   29   32   81   82                                             
CONECT   32   31   33   83   84                                             
CONECT   33   32   85   86   87                                             
CONECT   34   24   35   88                                                  
CONECT   35   34   36   89                                                  
CONECT   36   35   37   90                                                  
CONECT   37   36   38   23                                                  
CONECT   38   37   39                                                       
CONECT   39   38   91   92   93                                             
CONECT   40   14   41   94                                                  
CONECT   41   40   42   95                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42   96                                                       
CONECT   44   42   45   13                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   11                                                  
CONECT   48   47   49    7                                                  
CONECT   49   48   50    4   97                                             
CONECT   50   49   98                                                       
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   19                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   27                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   33                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   36                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   43                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  204    0
END

RDKit          3D

98102  0  0  0  0  0  0  0  0999 V2000
  -10.5602    1.3986   -1.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5328    1.0459   -0.7233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7204    0.9660    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2228    0.7315   -1.2811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1021    0.8815   -2.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7754    1.2552   -3.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6749    0.9468   -2.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734    0.4741   -2.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071    0.2676   -4.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.1942   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.3953   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966    0.1355    0.2540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8010    0.2892    1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7400   -0.0195    2.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.5099    1.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.5365    1.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1057    1.2348    0.3232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.0855    1.3325 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3645   -0.7101    2.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    1.3347    1.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.7092    0.2133 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.1777    0.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -1.9689   -1.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9001   -2.5791   -1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781   -2.5625   -0.3663 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3408   -1.8308    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6645   -1.9712    1.4143 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1459   -3.2539    1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6613   -0.9706    0.8730 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9114   -1.1934   -0.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    0.4323    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    1.4170    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6165    2.8221    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -3.3198   -2.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894   -3.4008   -3.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   -2.7493   -3.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   -2.0250   -1.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527   -1.3743   -1.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3775   -1.4242   -2.5375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937    0.1550    3.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0546    0.6175    4.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.9460    3.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994    1.4011    4.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901    0.7658    2.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0208    1.0568    1.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1177    1.4784    1.6493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8560    0.8783   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8651    1.1540   -0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1869    1.6795   -0.6803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.5792    2.4154    0.3403 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5336    1.6307   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5899    1.4966   -2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8733    0.4264    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6445    0.3726    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7886    1.9856    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9982   -0.3265   -1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4218    0.0155   -3.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7190    1.7680   -3.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7457    1.1464   -4.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465    0.1059   -4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -0.6118   -4.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -0.1721   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -1.1674    2.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079   -1.2114    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572    1.3526    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    1.5236   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.3285    3.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4471   -0.5528    2.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826   -1.7881    2.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0480    1.6450    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525    1.1420    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784    2.1426    1.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -1.7603    1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630   -0.2392    0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061   -3.2658   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -1.1004    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232   -1.7481    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9064   -3.2582    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -1.0195    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537   -0.6439   -0.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8943    0.7195    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349    0.5167    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3709    1.2322   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1040    1.3646    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9108    2.9404    1.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4869    3.5142    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1211    3.1586   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.8455   -2.6120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814   -3.9718   -4.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202   -2.8718   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.4560   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.4493   -3.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -2.2987   -2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.0796    4.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1853    0.7578    5.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419    1.6736    3.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2656    2.5316   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4449    3.3623    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 18 21  1  6
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 24 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 14 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  1  0
 42 44  2  0
 44 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 49  4  1  0
 48  7  1  0
 47 11  1  0
 44 13  1  0
 37 23  1  0
  1 51  1  0
  1 52  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  6
  5 57  1  0
  5 58  1  0
  9 59  1  0
  9 60  1  0
  9 61  1  0
 10 62  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  1
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 20 71  1  0
 20 72  1  0
 22 73  1  0
 22 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  1
 28 78  1  0
 29 79  1  1
 30 80  1  0
 31 81  1  0
 31 82  1  0
 32 83  1  0
 32 84  1  0
 33 85  1  0
 33 86  1  0
 33 87  1  0
 34 88  1  0
 35 89  1  0
 36 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 43 96  1  0
 49 97  1  6
 50 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₁₀

Average Mass

688.8140 Da

Monoisotopic Mass

688.32475 Da

IUPAC Name

(3S)-9-[(2S)-3-({2-[(1E,3R,4S)-3,4-dihydroxyhept-1-en-1-yl]-6-methoxyphenyl}methoxy)-2-hydroxy-3-methylbutyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-2,3,4,5-tetrahydro-1,10-dioxatetraphen-5-one

Traditional Name

(3S)-9-[(2S)-3-({2-[(1E,3R,4S)-3,4-dihydroxyhept-1-en-1-yl]-6-methoxyphenyl}methoxy)-2-hydroxy-3-methylbutyl]-4,6-dihydroxy-12-methyl-3-(prop-1-en-2-yl)-3,4-dihydro-2H-1,10-dioxatetraphen-5-one

CAS Registry Number

Not Available

SMILES

CCC[C@H](O)[C@H](O)\C=C\C1=C(COC(C)(C)[C@@H](O)CC2=C3OC4=C(C(=O)C3=C(O)C=C2)C2=C(OC[C@@H]([C@H]2O)C(C)=C)C(C)=C4)C(OC)=CC=C1

InChI Identifier

InChI=1S/C40H48O10/c1-8-10-27(41)28(42)15-13-23-11-9-12-30(47-7)26(23)20-49-40(5,6)32(44)18-24-14-16-29(43)33-37(46)34-31(50-39(24)33)17-22(4)38-35(34)36(45)25(19-48-38)21(2)3/h9,11-17,25,27-28,32,36,41-45H,2,8,10,18-20H2,1,3-7H3/b15-13+/t25-,27+,28-,32+,36-/m1/s1

InChI Key

BNTXWMVHNUEIIH-NAIJDBKJSA-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
Aspergillus stellatus	LOTUS Database	35616633
Emericella	NPAtlas	26394166

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	4.2	ALOGPS
logP	6.1	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	8.67	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	155.14 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	192.09 m³·mol⁻¹	ChemAxon
Polarizability	77.22 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA015558

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

40256636

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

122398120

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Varioxiranol F (NP0014756)

MOL for NP0014756 (Varioxiranol F)

3D MOL for NP0014756 (Varioxiranol F)

3D SDF for NP0014756 (Varioxiranol F)

3D-SDF for NP0014756 (Varioxiranol F)

PDB for NP0014756 (Varioxiranol F)

3D PDB for NP0014756 (Varioxiranol F)

SMILES for NP0014756 (Varioxiranol F)

INCHI for NP0014756 (Varioxiranol F)

Structure for NP0014756 (Varioxiranol F)

3D Structure for NP0014756 (Varioxiranol F)