NP-MRD: Showing NP-Card for Tolypocladin I (NP0019157)

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Record Information

Version

2.0

Created at

2021-01-06 04:44:36 UTC

Updated at

2021-07-15 17:30:12 UTC

NP-MRD ID

NP0019157

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tolypocladin I

Provided By

NPAtlas

Description

Tolypocladin I is found in Tolypocladium. Based on a literature review very few articles have been published on Tolypocladin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107433D          

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M  END

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M  END


  Mrv1652307042107433D          

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  7 57  1  0  0  0  0
  9 58  1  0  0  0  0
 10 59  1  0  0  0  0
 11 60  1  0  0  0  0
 13 61  1  0  0  0  0
 17 62  1  0  0  0  0
 17 63  1  0  0  0  0
 18 64  1  1  0  0  0
 19 65  1  0  0  0  0
 19 66  1  0  0  0  0
 20 67  1  0  0  0  0
 20 68  1  0  0  0  0
 22 69  1  0  0  0  0
 25 70  1  6  0  0  0
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 36 82  1  0  0  0  0
 37 83  1  0  0  0  0
 37 84  1  0  0  0  0
 37 85  1  0  0  0  0
 38 86  1  6  0  0  0
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 44 92  1  0  0  0  0
 44 93  1  0  0  0  0
 44 94  1  0  0  0  0
 46 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019157

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C1=C([H])C([H])=C([H])C2=C1C1=C(N2[H])[C@@]2(C([H])([H])[H])[C@]([H])(C1([H])[H])C([H])([H])C([H])([H])[C@@]1(O[H])[C@@]34O[C@]3([H])[C@]3([H])O[C@@]([H])(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])O[C@@]4([H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])[C@@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H51NO8/c1-31(2,40)22(39)16-18-10-9-11-21-24(18)20-17-19-12-15-36(41)34(7,35(19,8)26(20)38-21)14-13-23-37(36)28(45-37)25-27(42-23)32(3,4)46-30(43-25)29-33(5,6)44-29/h9-11,19,22-23,25,27-30,38-41H,12-17H2,1-8H3/t19-,22-,23-,25+,27-,28+,29+,30-,34+,35+,36-,37-/m0/s1

> <INCHI_KEY>
ZMDRKHHGUIZHEC-ANDMQSNYSA-N

> <FORMULA>
C37H51NO8

> <MOLECULAR_WEIGHT>
637.814

> <EXACT_MASS>
637.361467606

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.58718385729662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-[(2S)-3,3-dimethyloxiran-2-yl]-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5(10),6,8-tetraen-9-yl]-3-methylbutane-2,3-diol

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.219954322333331

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.839761065552342

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.06333384455385

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0940084442737916

> <JCHEM_POLAR_SURFACE_AREA>
129.23000000000002

> <JCHEM_REFRACTIVITY>
168.86780000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-[(2S)-3,3-dimethyloxiran-2-yl]-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5(10),6,8-tetraen-9-yl]-3-methylbutane-2,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97105  0  0  0  0  0  0  0  0999 V2000
   -5.9959    3.8928   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6417    2.5412   -0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
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 44 93  1  0
 44 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  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      -5.996   3.893  -0.050  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.642   2.541  -0.346  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.144   2.718  -0.135  0.00  0.00           C+0
HETATM    4  O   UNK     0      -6.388   2.250  -1.668  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.071   1.560   0.625  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.428   2.017   1.913  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.608   0.156   0.422  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.955  -0.705   1.439  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.694  -0.987   2.568  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.131  -1.757   3.559  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.848  -2.219   3.386  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.083  -1.946   2.248  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.865  -2.271   1.850  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.620  -1.743   0.644  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.737  -1.042   0.245  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.660  -1.169   1.256  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.502  -0.441  -1.099  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.019  -0.308  -1.049  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.275  -0.054  -2.282  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.169   0.227  -1.831  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.664  -0.956  -1.085  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.869  -1.988  -2.033  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.076  -0.694  -0.540  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.767   0.181  -1.391  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.569   0.408   0.072  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.825   0.153   0.889  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.493   1.264   1.261  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.848   1.292   1.079  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.152   1.982  -0.235  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.652   3.383  -0.271  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.021   3.135  -0.350  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.616   3.441  -1.718  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.839   3.512   0.864  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.520   0.120   1.244  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.031  -0.973   0.593  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.124  -2.158   1.563  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.917  -1.369  -0.597  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.630  -0.869   0.130  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.940  -2.059   0.196  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.644  -2.018  -0.199  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.804  -2.692   0.849  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.352  -2.815   0.424  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.209  -1.460   0.027  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.196  -0.475   1.159  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.623  -1.618  -0.448  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.830  -2.804  -1.346  0.00  0.00           C+0
HETATM   47  H   UNK     0      -6.465   4.356   0.839  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.903   3.740   0.149  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.085   4.561  -0.924  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.381   2.985   0.898  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.669   1.761  -0.357  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.554   3.483  -0.811  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.117   1.645  -2.003  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.979   1.580   0.571  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.348   1.675   2.070  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.706   0.156   0.554  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.423  -0.203  -0.607  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.721  -0.610   2.693  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.718  -1.976   4.448  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.396  -2.817   4.144  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.215  -2.867   2.442  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.885  -1.138  -1.862  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.940   0.536  -1.256  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.780   0.481  -0.307  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.650   0.802  -2.893  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.190  -0.898  -2.997  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.823   0.401  -2.688  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.115   1.154  -1.227  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.152  -1.645  -2.898  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.153   1.414   0.229  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.465  -0.367   1.822  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.250   2.000   1.868  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.782   1.513  -1.187  0.00  0.00           H+0
HETATM   74  H   UNK     0       7.046   4.268  -2.229  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.603   2.576  -2.384  0.00  0.00           H+0
HETATM   76  H   UNK     0       8.631   3.852  -1.557  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.303   4.156   1.575  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.151   2.605   1.445  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.792   3.957   0.499  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.111  -3.124   1.020  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.139  -2.091   2.047  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.369  -2.100   2.354  0.00  0.00           H+0
HETATM   83  H   UNK     0       7.046  -0.529  -1.301  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.886  -1.787  -0.234  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.368  -2.173  -1.130  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.654  -0.590  -0.966  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.555  -2.664  -1.123  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.868  -2.264   1.847  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.183  -3.745   0.932  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.202  -3.311   1.217  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.395  -3.409  -0.536  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.028   0.552   0.728  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.549  -0.717   1.921  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.218  -0.421   1.610  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.912  -2.892  -1.565  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.604  -3.713  -0.724  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.297  -2.799  -2.287  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4    5                                             
CONECT    3    2   50   51   52                                             
CONECT    4    2   53                                                       
CONECT    5    2    6    7   54                                             
CONECT    6    5   55                                                       
CONECT    7    5    8   56   57                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   58                                                  
CONECT   10    9   11   59                                                  
CONECT   11   10   12   60                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   61                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15    8   12                                                  
CONECT   17   15   18   62   63                                             
CONECT   18   17   19   45   64                                             
CONECT   19   18   20   65   66                                             
CONECT   20   19   21   67   68                                             
CONECT   21   20   22   23   43                                             
CONECT   22   21   69                                                       
CONECT   23   21   24   25   40                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   23   70                                             
CONECT   26   25   27   38   71                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   34   72                                             
CONECT   29   28   30   31   73                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   29                                             
CONECT   32   31   74   75   76                                             
CONECT   33   31   77   78   79                                             
CONECT   34   28   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35   83   84   85                                             
CONECT   38   35   39   26   86                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   23   87                                             
CONECT   41   40   42   88   89                                             
CONECT   42   41   43   90   91                                             
CONECT   43   42   44   45   21                                             
CONECT   44   43   92   93   94                                             
CONECT   45   43   46   18   14                                             
CONECT   46   45   95   96   97                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   13                                                            
CONECT   62   17                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   28                                                            
CONECT   73   29                                                            
CONECT   74   32                                                            
CONECT   75   32                                                            
CONECT   76   32                                                            
CONECT   77   33                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   37                                                            
CONECT   84   37                                                            
CONECT   85   37                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   41                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   44                                                            
CONECT   93   44                                                            
CONECT   94   44                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  210    0
END

RDKit          3D

97105  0  0  0  0  0  0  0  0999 V2000
   -5.9959    3.8928   -0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6417    2.5412   -0.3457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1437    2.7182   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3884    2.2498   -1.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    1.5604    0.6251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4285    2.0173    1.9126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6077    0.1555    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9554   -0.7054    1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6935   -0.9871    2.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1307   -1.7573    3.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8483   -2.2193    3.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0832   -1.9458    2.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -2.2706    1.8500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6198   -1.7433    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.0418    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -1.1686    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5019   -0.4413   -1.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0195   -0.3084   -1.0491 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2749   -0.0543   -2.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    0.2266   -1.8309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639   -0.9561   -1.0847 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8685   -1.9884   -2.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0762   -0.6941   -0.5395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7672    0.1811   -1.3908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    0.4079    0.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8253    0.1528    0.8891 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4929    1.2644    1.2612 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8477    1.2915    1.0787 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1522    1.9820   -0.2351 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6522    3.3830   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0212    3.1354   -0.3497 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6161    3.4411   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8389    3.5124    0.8637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5200    0.1199    1.2436 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0307   -0.9732    0.5925 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1238   -2.1581    1.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9165   -1.3690   -0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.8687    0.1300 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9396   -2.0586    0.1959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6441   -2.0183   -0.1991 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8037   -2.6921    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3521   -2.8152    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -1.4598    0.0265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1959   -0.4753    1.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227   -1.6176   -0.4475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8303   -2.8039   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654    4.3561    0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032    3.7397    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0848    4.5605   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3807    2.9854    0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6688    1.7612   -0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5540    3.4832   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1174    1.6450   -2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794    1.5796    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3483    1.6749    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7057    0.1561    0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4233   -0.2026   -0.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7211   -0.6097    2.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7179   -1.9762    4.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3965   -2.8172    4.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2147   -2.8674    2.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.1377   -1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402    0.5358   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7802    0.4813   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496    0.8017   -2.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1905   -0.8983   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    0.4006   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1153    1.1543   -1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1523   -1.6447   -2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526    1.4143    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650   -0.3672    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    1.9997    1.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7820    1.5128   -1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    4.2682   -2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6030    2.5756   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    3.8519   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    4.1564    1.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1509    2.6046    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7924    3.9572    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1105   -3.1240    1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394   -2.0905    2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692   -2.0997    2.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -0.5288   -1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860   -1.7871   -0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3676   -2.1732   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -0.5900   -0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.6645   -1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -2.2635    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1831   -3.7453    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2021   -3.3110    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -3.4094   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275    0.5524    0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493   -0.7166    1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2183   -0.4210    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9117   -2.8922   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -3.7129   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966   -2.7992   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  6
  2  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 11 12  1  0
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 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 23 24  1  6
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 26 27  1  0
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 29 30  1  0
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 31 33  1  0
 28 34  1  0
 34 35  1  0
 35 36  1  1
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
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 16  8  1  0
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 38 26  1  0
 40 23  1  0
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  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
  4 53  1  0
  5 54  1  1
  6 55  1  0
  7 56  1  0
  7 57  1  0
  9 58  1  0
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 37 83  1  0
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 44 94  1  0
 46 95  1  0
 46 96  1  0
 46 97  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₇H₅₁NO₈

Average Mass

637.8140 Da

Monoisotopic Mass

637.36147 Da

IUPAC Name

(2S)-1-[(1R,2S,13S,16S,17S,19R,20R,22S,25S,27S)-22-[(2S)-3,3-dimethyloxiran-2-yl]-16-hydroxy-1,2,24,24-tetramethyl-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.0^{2,13}.0^{3,11}.0^{5,10}.0^{17,19}.0^{17,27}.0^{20,25}]nonacosa-3(11),5(10),6,8-tetraen-9-yl]-3-methylbutane-2,3-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)(O)[C@@H](O)CC1=C2C(NC3=C2C[C@@H]2CC[C@@]4(O)[C@@]56O[C@@H]5[C@@H]5O[C@@H](OC(C)(C)[C@H]5O[C@H]6CC[C@]4(C)[C@@]32C)[C@H]2OC2(C)C)=CC=C1

InChI Identifier

InChI=1S/C37H51NO8/c1-31(2,40)22(39)16-18-10-9-11-21-24(18)20-17-19-12-15-36(41)34(7,35(19,8)26(20)38-21)14-13-23-37(36)28(45-37)25-27(42-23)32(3,4)46-30(43-25)29-33(5,6)44-29/h9-11,19,22-23,25,27-30,38-41H,12-17H2,1-8H3/t19-,22-,23-,25+,27-,28+,29+,30-,34+,35+,36-,37-/m0/s1

InChI Key

ZMDRKHHGUIZHEC-ANDMQSNYSA-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
Tolypocladium	NPAtlas	30702286

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	4.9	ALOGPS
logP	4.22	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	13.06	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	129.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	168.87 m³·mol⁻¹	ChemAxon
Polarizability	71.59 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

NPA025023

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

145720797

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tolypocladin I (NP0019157)

MOL for NP0019157 (Tolypocladin I)

3D MOL for NP0019157 (Tolypocladin I)

3D SDF for NP0019157 (Tolypocladin I)

3D-SDF for NP0019157 (Tolypocladin I)

PDB for NP0019157 (Tolypocladin I)

3D PDB for NP0019157 (Tolypocladin I)

SMILES for NP0019157 (Tolypocladin I)

INCHI for NP0019157 (Tolypocladin I)

Structure for NP0019157 (Tolypocladin I)

3D Structure for NP0019157 (Tolypocladin I)