NP-MRD: Showing NP-Card for Rhizovarin E (NP0015610)

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Record Information

Version

2.0

Created at

2021-01-06 00:49:13 UTC

Updated at

2021-07-15 17:20:26 UTC

NP-MRD ID

NP0015610

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizovarin E

Provided By

NPAtlas

Description

Rhizovarin E is found in Mucor and Mucor irregularis. Based on a literature review very few articles have been published on Rhizovarin E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107113D          

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 25 71  1  0  0  0  0
 26 72  1  0  0  0  0
 26 73  1  0  0  0  0
 28 74  1  0  0  0  0
 31 75  1  6  0  0  0
 32 76  1  6  0  0  0
 33 77  1  0  0  0  0
 34 78  1  6  0  0  0
 36 79  1  0  0  0  0
 36 80  1  0  0  0  0
 37 81  1  0  0  0  0
 37 82  1  0  0  0  0
 37 83  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 86  1  6  0  0  0
 40 87  1  0  0  0  0
 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 43 91  1  0  0  0  0
 43 92  1  0  0  0  0
 43 93  1  0  0  0  0
 45 94  1  0  0  0  0
 45 95  1  0  0  0  0
 45 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015610

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])[C@@]2([H])O[C@@]22[C@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]4(C5=C(C6=C7C(=C([H])C([H])=C6N5[H])C([H])([H])C(=C([H])[H])[C@@]5([H])C([H])([H])[C@@]([H])([C@@]75[H])C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]23O[H])C([H])([H])[H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO5/c1-18(2)22-16-21-11-13-36(6)37(7)24(12-14-38(36,43)39(21)34(45-39)31(22)41)32(44-8)30-29-26(40-33(30)37)10-9-20-15-19(3)23-17-25(35(4,5)42)28(23)27(20)29/h9-10,21-25,28,31-32,34,40-43H,1,3,11-17H2,2,4-8H3/t21-,22-,23-,24+,25+,28+,31+,32+,34-,36-,37-,38+,39+/m1/s1

> <INCHI_KEY>
ULAVCJKSVMEGQI-GSHAFRTFSA-N

> <FORMULA>
C39H51NO5

> <MOLECULAR_WEIGHT>
613.839

> <EXACT_MASS>
613.376723746

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.47005753397812

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,6R,8R,9S,10R,12S,13S,16R,17S,21S,22S,24S)-22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

> <ALOGPS_LOGP>
5.00

> <JCHEM_LOGP>
4.891865219333334

> <ALOGPS_LOGS>
-6.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.872722231514263

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.123913434874286

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7782874813991745

> <JCHEM_POLAR_SURFACE_AREA>
98.24000000000001

> <JCHEM_REFRACTIVITY>
174.53150000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,6R,8R,9S,10R,12S,13S,16R,17S,21S,22S,24S)-22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96104  0  0  0  0  0  0  0  0999 V2000
   -7.2403   -0.6500    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208    0.2138    2.1209 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
  3  4  1  0
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 31 32  1  0
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  1 46  1  0
  1 47  1  0
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  5 50  1  0
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  8 52  1  0
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 15 55  1  0
 15 56  1  0
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 18 58  1  0
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 24 69  1  6
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 25 71  1  0
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 31 75  1  6
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 37 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  6
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 40 88  1  0
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 41 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  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      -7.240  -0.650   2.429  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.321   0.214   2.121  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.622   1.017   3.136  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.166   0.758   2.924  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.334   0.943   4.019  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.028   0.616   3.946  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.470   0.081   2.775  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.252  -0.354   2.520  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.203  -0.832   1.309  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.482  -0.699   0.734  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.301  -0.099   1.689  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.671   0.250   1.756  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.455   0.140   0.476  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.934   0.429   0.701  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.611   1.904   0.546  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.409   1.421  -0.293  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.776   1.506  -1.713  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.615   3.046  -2.049  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.157   1.183  -2.141  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.884   0.940  -2.604  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.407  -1.323  -0.612  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.204  -0.922  -1.587  0.00  0.00           O+0
HETATM   23  C   UNK     0      -2.798  -2.066  -2.179  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.015  -0.914  -0.974  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.565  -1.457  -2.215  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.046  -1.053  -2.250  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.751  -1.407  -0.984  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.784  -2.821  -0.939  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.183  -0.965  -1.080  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.690  -1.532  -2.378  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.747  -0.093  -1.940  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.167   0.280  -1.730  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.347   1.563  -2.304  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.607   0.375  -0.308  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.833   1.802   0.105  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.051   2.253   0.384  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.702   2.765   0.216  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.687  -0.244   0.692  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.987  -1.422   0.089  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.136  -2.039   1.179  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.885  -1.272   1.467  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.075  -0.910   0.271  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.932   0.599   0.214  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.690  -1.478   0.271  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.632  -2.963   0.360  0.00  0.00           C+0
HETATM   46  H   UNK     0      -7.511  -0.793   3.469  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.768  -1.252   1.699  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.906   2.051   3.232  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.865   0.506   4.132  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.776   1.353   4.913  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.397   0.765   4.796  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.539  -0.309   3.204  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.309  -0.787  -0.069  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.583  -0.003  -0.029  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.217   2.367   1.472  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.341   2.517   0.004  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.510   2.062  -0.012  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.549   3.263  -2.174  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.199   3.240  -2.951  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.077   3.567  -1.188  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.968   1.663  -1.616  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.264   0.088  -2.326  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.233   1.608  -3.212  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.300   0.614  -3.429  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.389  -2.454  -0.472  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.024  -2.742  -2.592  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.525  -1.777  -2.941  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.360  -2.628  -1.388  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.063   0.171  -0.952  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.435  -2.526  -2.391  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.106  -0.929  -3.081  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.491  -1.664  -3.064  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.155  -0.002  -2.551  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.968  -3.178  -1.863  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.167   0.458  -2.739  0.00  0.00           H+0
HETATM   76  H   UNK     0       6.893  -0.362  -2.314  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.380   1.490  -3.299  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.597  -0.135  -0.194  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.246   3.261   0.681  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.889   1.553   0.306  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.764   3.268   1.204  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.789   3.584  -0.543  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.726   2.264   0.177  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.288  -0.654   1.558  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.019   0.499   1.155  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.742  -2.174  -0.189  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.767  -1.970   2.115  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.980  -3.129   1.040  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.186  -0.359   2.060  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.265  -1.872   2.145  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.716   1.061   0.847  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.032   1.015  -0.787  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.966   0.892   0.722  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.246  -3.220   1.025  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.469  -3.483  -0.579  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.510  -3.344   0.943  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3   14                                                  
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   12                                                  
CONECT    5    4    6   50                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   52                                                  
CONECT    9    8   10   44                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12    7                                                  
CONECT   12   11   13    4                                                  
CONECT   13   12   14   16   53                                             
CONECT   14   13   15    2   54                                             
CONECT   15   14   16   55   56                                             
CONECT   16   15   17   13   57                                             
CONECT   17   16   18   19   20                                             
CONECT   18   17   58   59   60                                             
CONECT   19   17   61   62   63                                             
CONECT   20   17   64                                                       
CONECT   21   10   22   24   65                                             
CONECT   22   21   23                                                       
CONECT   23   22   66   67   68                                             
CONECT   24   21   25   44   69                                             
CONECT   25   24   26   70   71                                             
CONECT   26   25   27   72   73                                             
CONECT   27   26   28   29   42                                             
CONECT   28   27   74                                                       
CONECT   29   27   30   31   39                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   29   75                                             
CONECT   32   31   33   34   76                                             
CONECT   33   32   77                                                       
CONECT   34   32   35   38   78                                             
CONECT   35   34   36   37                                                  
CONECT   36   35   79   80                                                  
CONECT   37   35   81   82   83                                             
CONECT   38   34   39   84   85                                             
CONECT   39   38   40   29   86                                             
CONECT   40   39   41   87   88                                             
CONECT   41   40   42   89   90                                             
CONECT   42   41   43   44   27                                             
CONECT   43   42   91   92   93                                             
CONECT   44   42   45   24    9                                             
CONECT   45   44   94   95   96                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    8                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   15                                                            
CONECT   56   15                                                            
CONECT   57   16                                                            
CONECT   58   18                                                            
CONECT   59   18                                                            
CONECT   60   18                                                            
CONECT   61   19                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   20                                                            
CONECT   65   21                                                            
CONECT   66   23                                                            
CONECT   67   23                                                            
CONECT   68   23                                                            
CONECT   69   24                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   34                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   37                                                            
CONECT   84   38                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   43                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   45                                                            
CONECT   95   45                                                            
CONECT   96   45                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  208    0
END

RDKit          3D

96104  0  0  0  0  0  0  0  0999 V2000
   -7.2403   -0.6500    2.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3208    0.2138    2.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6218    1.0166    3.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.7583    2.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3342    0.9425    4.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279    0.6158    3.9465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705    0.0805    2.7746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.3537    2.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032   -0.8324    1.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4820   -0.6994    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3010   -0.0992    1.6890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    0.2495    1.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4552    0.1404    0.4756 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9338    0.4288    0.7005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6110    1.9044    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4089    1.4214   -0.2928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7760    1.5057   -1.7131 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6153    3.0458   -2.0488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1567    1.1831   -2.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.9398   -2.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073   -1.3231   -0.6120 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2039   -0.9218   -1.5867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7981   -2.0661   -2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -0.9138   -0.9740 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5648   -1.4574   -2.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0459   -1.0528   -2.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -1.4066   -0.9844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7840   -2.8208   -0.9390 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -0.9645   -1.0796 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6901   -1.5324   -2.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468   -0.0929   -1.9405 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1674    0.2798   -1.7305 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3468    1.5628   -2.3036 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    0.3751   -0.3082 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8333    1.8023    0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0506    2.2528    0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    2.7654    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6866   -0.2442    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -1.4215    0.0891 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1362   -2.0394    1.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8848   -1.2721    1.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.9098    0.2709 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9316    0.5986    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6903   -1.4780    0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6322   -2.9626    0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5105   -0.7933    3.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7683   -1.2521    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9062    2.0515    3.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653    0.5056    4.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.3526    4.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    0.7651    4.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385   -0.3087    3.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3094   -0.7873   -0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5828   -0.0031   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2173    2.3672    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3407    2.5174    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    2.0615   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5485    3.2628   -2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    3.2399   -2.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0769    3.5667   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9685    1.6634   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    0.0884   -2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2332    1.6081   -3.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3003    0.6139   -3.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3895   -2.4540   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -2.7422   -2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254   -1.7774   -2.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3604   -2.6279   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.1705   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4349   -2.5257   -2.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.9293   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.6635   -3.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -0.0019   -2.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683   -3.1782   -1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.4580   -2.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8932   -0.3617   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802    1.4895   -3.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5971   -0.1351   -0.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.2607    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8889    1.5531    0.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7638    3.2681    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7892    3.5837   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263    2.2639    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879   -0.6536    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0190    0.4989    1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7419   -2.1744   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -1.9702    2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9800   -3.1294    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1863   -0.3593    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -1.8719    2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164    1.0608    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323    1.0148   -0.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655    0.8920    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2461   -3.2199    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -3.4832   -0.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -3.3435    0.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  6
 10 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  1  6
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 35 36  2  3
 35 37  1  0
 34 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  6
 42 44  1  0
 44 45  1  6
 14  2  1  0
 44 24  1  0
 12  4  1  0
 16 13  1  0
 42 27  1  0
 11  7  1  0
 31 29  1  0
 44  9  1  0
 39 29  1  0
  1 46  1  0
  1 47  1  0
  3 48  1  0
  3 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
 13 53  1  6
 14 54  1  6
 15 55  1  0
 15 56  1  0
 16 57  1  6
 18 58  1  0
 18 59  1  0
 18 60  1  0
 19 61  1  0
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  1
 23 66  1  0
 23 67  1  0
 23 68  1  0
 24 69  1  6
 25 70  1  0
 25 71  1  0
 26 72  1  0
 26 73  1  0
 28 74  1  0
 31 75  1  6
 32 76  1  6
 33 77  1  0
 34 78  1  6
 36 79  1  0
 36 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 39 86  1  6
 40 87  1  0
 40 88  1  0
 41 89  1  0
 41 90  1  0
 43 91  1  0
 43 92  1  0
 43 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₉H₅₁NO₅

Average Mass

613.8390 Da

Monoisotopic Mass

613.37672 Da

IUPAC Name

(2S,3R,6R,8R,9S,10R,12S,13S,16R,17S,21S,22S,24S)-22-(2-hydroxypropan-2-yl)-17-methoxy-2,3-dimethyl-25-methylidene-8-(prop-1-en-2-yl)-11-oxa-31-azanonacyclo[16.13.0.0^{2,16}.0^{3,13}.0^{6,12}.0^{10,12}.0^{19,30}.0^{20,27}.0^{21,24}]hentriaconta-1(18),19,27,29-tetraene-9,13-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H]2CC[C@@]3(O)[C@@]45O[C@@H]4[C@@H](O)[C@H](C[C@H]5CC[C@]3(C)[C@@]2(C)C2=C1C1=C(N2)C=CC2=C1[C@H]1[C@H](C[C@@H]1C(C)(C)O)C(=C)C2)C(C)=C

InChI Identifier

InChI=1S/C39H51NO5/c1-18(2)22-16-21-11-13-36(6)37(7)24(12-14-38(36,43)39(21)34(45-39)31(22)41)32(44-8)30-29-26(40-33(30)37)10-9-20-15-19(3)23-17-25(35(4,5)42)28(23)27(20)29/h9-10,21-25,28,31-32,34,40-43H,1,3,11-17H2,2,4-8H3/t21-,22-,23-,24+,25+,28+,31+,32+,34-,36-,37-,38+,39+/m1/s1

InChI Key

ULAVCJKSVMEGQI-GSHAFRTFSA-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
Mucor	NPAtlas	27462726
Mucor irregularis	LOTUS Database	35616633

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	ALOGPS
logP	4.89	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	98.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	174.53 m³·mol⁻¹	ChemAxon
Polarizability	71.47 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021998

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441614

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589622

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhizovarin E (NP0015610)

MOL for NP0015610 (Rhizovarin E)

3D MOL for NP0015610 (Rhizovarin E)

3D SDF for NP0015610 (Rhizovarin E)

3D-SDF for NP0015610 (Rhizovarin E)

PDB for NP0015610 (Rhizovarin E)

3D PDB for NP0015610 (Rhizovarin E)

SMILES for NP0015610 (Rhizovarin E)

INCHI for NP0015610 (Rhizovarin E)

Structure for NP0015610 (Rhizovarin E)

3D Structure for NP0015610 (Rhizovarin E)