NP-MRD: Showing NP-Card for Mycopyranone (NP0020669)

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Record Information

Version

1.0

Created at

2021-01-06 06:03:28 UTC

Updated at

2021-07-15 17:34:17 UTC

NP-MRD ID

NP0020669

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mycopyranone

Provided By

NPAtlas

Description

Mycopyranone is found in Phialemoniopsis. It was first documented in 2019 (PMID: 31598014). Based on a literature review very few articles have been published on Mycopyranone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107533D          

 98103  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107533D          

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  2 56  1  0  0  0  0
  2 57  1  0  0  0  0
  3 58  1  6  0  0  0
  4 59  1  0  0  0  0
  4 60  1  0  0  0  0
  4 61  1  0  0  0  0
  5 62  1  0  0  0  0
  5 63  1  0  0  0  0
  6 64  1  0  0  0  0
  6 65  1  0  0  0  0
  7 66  1  6  0  0  0
 13 67  1  0  0  0  0
 15 68  1  0  0  0  0
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 47 95  1  0  0  0  0
 50 96  1  0  0  0  0
 51 97  1  6  0  0  0
 52 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020669

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@]([H])(O[H])C2=C([H])C2=C([H])C(OC([H])([H])[H])=C(C(O[H])=C12)C1=C(O[H])C2=C(O[H])C3=C(C([H])=C2C([H])=C1OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC3=O)C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O12/c1-7-17(3)9-11-23-33(41)21-13-19-15-25(49-5)31(37(45)27(19)35(43)29(21)39(47)51-23)32-26(50-6)16-20-14-22-30(36(44)28(20)38(32)46)40(48)52-24(34(22)42)12-10-18(4)8-2/h13-18,23-24,33-34,41-46H,7-12H2,1-6H3/t17-,18+,23-,24-,33-,34-/m1/s1

> <INCHI_KEY>
RWINYNPREAPYCX-FAAPOAQPSA-N

> <FORMULA>
C40H46O12

> <MOLECULAR_WEIGHT>
718.796

> <EXACT_MASS>
718.298926921

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
79.57996709428613

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-(3-methylpentyl)-8-[(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-[(3S)-3-methylpentyl]-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-1H,3H,4H-naphtho[2,3-c]pyran-1-one

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
8.338204541999998

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.460766263302686

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7228437273659045

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6334021500815927

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
192.61820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-(3-methylpentyl)-8-[(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-[(3S)-3-methylpentyl]-1-oxo-3H,4H-naphtho[2,3-c]pyran-8-yl]-3H,4H-naphtho[2,3-c]pyran-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  1  2  1  0
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 50 96  1  0
 51 97  1  6
 52 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       7.203  -0.607   6.074  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.554  -0.734   5.414  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.479  -0.331   3.950  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.508  -1.101   3.183  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.694   1.124   3.786  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.604   1.594   2.374  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.304   1.803   1.747  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.601   2.949   2.304  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.385   3.305   1.722  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.578   4.113   2.251  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.018   2.712   0.453  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.907   1.827  -0.166  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.495   1.016  -1.123  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.119   1.032  -1.542  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.692   0.076  -2.440  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.352  -0.050  -2.794  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.897  -0.941  -3.653  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.239  -1.985  -4.444  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.475   0.865  -2.164  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.041   0.450  -2.195  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.624   0.161  -3.297  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.043   0.257  -4.536  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.786  -0.133  -5.655  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.976  -0.254  -3.266  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.588  -0.335  -1.986  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.932  -0.657  -1.946  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.570  -0.642  -0.724  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.913  -0.312   0.478  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.551  -0.005   0.413  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.915   0.307   1.557  0.00  0.00           O+0
HETATM   31  C   UNK     0      -1.940  -0.032  -0.818  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.589   0.358  -0.995  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.080   0.659   0.179  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.718  -0.201   1.674  0.00  0.00           C+0
HETATM   35  O   UNK     0      -4.130   0.110   2.783  0.00  0.00           O+0
HETATM   36  O   UNK     0      -6.062  -0.409   1.643  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.729  -0.259   0.367  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.116  -0.943   0.569  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.969  -0.885  -0.622  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.274  -1.615  -0.559  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.057  -3.109  -0.339  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.252  -1.111   0.464  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.800  -1.187   1.877  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.981  -1.022  -0.657  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.014  -2.388  -0.264  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.879   1.810  -1.284  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.035   2.717  -0.692  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.247   1.904  -0.948  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.662   2.751   0.043  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.880   3.668   0.698  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.347   2.011   0.294  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.646   3.369  -0.008  0.00  0.00           O+0
HETATM   53  H   UNK     0       6.598   0.235   5.724  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.600  -1.528   5.835  0.00  0.00           H+0
HETATM   55  H   UNK     0       7.322  -0.601   7.186  0.00  0.00           H+0
HETATM   56  H   UNK     0       8.964  -1.737   5.535  0.00  0.00           H+0
HETATM   57  H   UNK     0       9.218  -0.025   6.001  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.521  -0.765   3.509  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.823  -2.208   3.297  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.644  -0.967   2.079  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.453  -1.017   3.427  0.00  0.00           H+0
HETATM   62  H   UNK     0       9.745   1.384   4.134  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.976   1.723   4.399  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.216   2.539   2.238  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.205   0.849   1.739  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.566   0.965   1.974  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.133   0.299  -1.629  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.446  -0.556  -2.884  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.967  -1.737  -5.241  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.743  -2.786  -3.811  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.335  -2.501  -4.874  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.963  -1.262  -5.612  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.757   0.330  -5.738  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.272   0.029  -6.633  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.545  -0.478  -4.115  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.427  -0.908  -2.883  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.019   0.428   2.494  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.044   0.648   1.089  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.848   0.790   0.181  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.570  -0.224   1.333  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.914  -1.908   0.997  0.00  0.00           H+0
HETATM   82  H   UNK     0      -9.245   0.187  -0.881  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.424  -1.280  -1.505  0.00  0.00           H+0
HETATM   84  H   UNK     0     -10.758  -1.518  -1.554  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.347  -3.232   0.491  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.651  -3.594  -1.261  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.998  -3.606  -0.060  0.00  0.00           H+0
HETATM   88  H   UNK     0     -11.553  -0.062   0.235  0.00  0.00           H+0
HETATM   89  H   UNK     0     -12.181  -1.726   0.353  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.630  -0.214   2.388  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.668  -1.616   2.490  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.978  -1.875   2.062  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.454  -0.962  -1.675  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.795  -2.826  -0.662  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.143   2.953  -1.168  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.984   3.959   0.719  0.00  0.00           H+0
HETATM   97  H   UNK     0       8.006   1.359  -0.229  0.00  0.00           H+0
HETATM   98  H   UNK     0       7.954   3.347  -0.954  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3   56   57                                             
CONECT    3    2    4    5   58                                             
CONECT    4    3   59   60   61                                             
CONECT    5    3    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   51   66                                             
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   49                                                  
CONECT   12   11   13   51                                                  
CONECT   13   12   14   67                                                  
CONECT   14   13   15   48                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   69   70   71                                             
CONECT   19   16   20   46                                                  
CONECT   20   19   21   32                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   72   73   74                                             
CONECT   24   21   25   75                                                  
CONECT   25   24   26   31                                                  
CONECT   26   25   27   76                                                  
CONECT   27   26   28   44                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   77                                                       
CONECT   31   29   32   25                                                  
CONECT   32   31   33   20                                                  
CONECT   33   32   78                                                       
CONECT   34   28   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   44   79                                             
CONECT   38   37   39   80   81                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   41   42   84                                             
CONECT   41   40   85   86   87                                             
CONECT   42   40   43   88   89                                             
CONECT   43   42   90   91   92                                             
CONECT   44   37   45   27   93                                             
CONECT   45   44   94                                                       
CONECT   46   19   47   48                                                  
CONECT   47   46   95                                                       
CONECT   48   46   49   14                                                  
CONECT   49   48   50   11                                                  
CONECT   50   49   96                                                       
CONECT   51   12   52    7   97                                             
CONECT   52   51   98                                                       
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    2                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    4                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   23                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   30                                                            
CONECT   78   33                                                            
CONECT   79   37                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   41                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   47                                                            
CONECT   96   50                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  206    0
END

RDKit          3D

98103  0  0  0  0  0  0  0  0999 V2000
    7.2030   -0.6065    6.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5544   -0.7342    5.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792   -0.3313    3.9503 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5076   -1.1007    3.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6939    1.1237    3.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6038    1.5936    2.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3042    1.8033    1.7466 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6007    2.9486    2.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3854    3.3045    1.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5782    4.1127    2.2506 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0178    2.7121    0.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9070    1.8272   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4949    1.0158   -1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    1.0316   -1.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.0764   -2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524   -0.0502   -2.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969   -0.9410   -3.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -1.9851   -4.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4750    0.8646   -2.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405    0.4497   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    0.1611   -3.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0433    0.2568   -4.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856   -0.1328   -5.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761   -0.2540   -3.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5883   -0.3346   -1.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9324   -0.6565   -1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -0.6421   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127   -0.3124    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5511   -0.0048    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.3067    1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9403   -0.0324   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    0.3576   -0.9947 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    0.6587    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7184   -0.2005    1.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301    0.1097    2.7832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0616   -0.4093    1.6427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7292   -0.2591    0.3674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.1163   -0.9433    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9687   -0.8848   -0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2740   -1.6146   -0.5588 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0574   -3.1093   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2525   -1.1109    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8002   -1.1872    1.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9810   -1.0220   -0.6566 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0138   -2.3876   -0.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    1.8099   -1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350    2.7171   -0.6915 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2465    1.9035   -0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.7512    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    3.6678    0.6975 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3467    2.0107    0.2941 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6457    3.3690   -0.0078 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5980    0.2347    5.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5997   -1.5280    5.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215   -0.6012    7.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -1.7370    5.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2184   -0.0248    6.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5215   -0.7649    3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8231   -2.2085    3.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6439   -0.9667    2.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4534   -1.0173    3.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7454    1.3842    4.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9762    1.7227    4.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2158    2.5385    2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2052    0.8492    1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.9645    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325    0.2989   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4461   -0.5564   -2.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -1.7367   -5.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7433   -2.7860   -3.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -2.5013   -4.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9634   -1.2617   -5.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    0.3300   -5.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719    0.0285   -6.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5445   -0.4782   -4.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4267   -0.9081   -2.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    0.4276    2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0442    0.6476    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8476    0.7901    0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5700   -0.2236    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9135   -1.9078    0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2449    0.1874   -0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4241   -1.2802   -1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7578   -1.5178   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3474   -3.2318    0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6511   -3.5941   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9976   -3.6060   -0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5531   -0.0615    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1806   -1.7262    0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6299   -0.2139    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6684   -1.6158    2.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9781   -1.8748    2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4537   -0.9618   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7950   -2.8261   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    2.9530   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837    3.9586    0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0064    1.3594   -0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9537    3.3468   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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 52 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₆O₁₂

Average Mass

718.7960 Da

Monoisotopic Mass

718.29893 Da

IUPAC Name

(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-(3-methylpentyl)-8-[(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-[(3S)-3-methylpentyl]-1-oxo-1H,3H,4H-naphtho[2,3-c]pyran-8-yl]-1H,3H,4H-naphtho[2,3-c]pyran-1-one

Traditional Name

(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-(3-methylpentyl)-8-[(3R,4R)-4,9,10-trihydroxy-7-methoxy-3-[(3S)-3-methylpentyl]-1-oxo-3H,4H-naphtho[2,3-c]pyran-8-yl]-3H,4H-naphtho[2,3-c]pyran-1-one

CAS Registry Number

Not Available

SMILES

CCC(C)CC[C@H]1OC(=O)C2=C(C=C3C=C(OC)C(=C(O)C3=C2O)C2=C(O)C3=C(O)C4=C(C=C3C=C2OC)[C@@H](O)[C@@H](CCC(C)CC)OC4=O)[C@H]1O

InChI Identifier

InChI=1S/C40H46O12/c1-7-17(3)9-11-23-33(41)21-13-19-15-25(49-5)31(37(45)27(19)35(43)29(21)39(47)51-23)32-26(50-6)16-20-14-22-30(36(44)28(20)38(32)46)40(48)52-24(34(22)42)12-10-18(4)8-2/h13-18,23-24,33-34,41-46H,7-12H2,1-6H3/t17?,18?,23-,24-,33-,34-/m1/s1

InChI Key

RWINYNPREAPYCX-FAAPOAQPSA-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
Phialemoniopsis	NPAtlas	31598014

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	5.36	ALOGPS
logP	8.34	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	7.72	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	192.62 m³·mol⁻¹	ChemAxon
Polarizability	79.58 Å³	ChemAxon
Number of Rings	6	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

NPA025651

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146682140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rivera-Chavez J, Caesar L, Garcia-Salazar JJ, Raja HA, Cech NB, Pearce CJ, Oberlies NH: Mycopyranone: a 8,8'-binaphthopyranone with potent anti-MRSA activity from the fungus Phialemoniopsis sp. Tetrahedron Lett. 2019 Feb 21;60(8):594-597. doi: 10.1016/j.tetlet.2019.01.029. Epub 2019 Jan 17. [PubMed:31598014 ]

Showing NP-Card for Mycopyranone (NP0020669)

MOL for NP0020669 (Mycopyranone)

3D MOL for NP0020669 (Mycopyranone)

3D SDF for NP0020669 (Mycopyranone)

3D-SDF for NP0020669 (Mycopyranone)

PDB for NP0020669 (Mycopyranone)

3D PDB for NP0020669 (Mycopyranone)

SMILES for NP0020669 (Mycopyranone)

INCHI for NP0020669 (Mycopyranone)

Structure for NP0020669 (Mycopyranone)

3D Structure for NP0020669 (Mycopyranone)