NP-MRD: Showing NP-Card for Hirsutatin B (NP0006119)

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Record Information

Version

2.0

Created at

2020-12-09 03:10:56 UTC

Updated at

2021-07-15 16:53:54 UTC

NP-MRD ID

NP0006119

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hirsutatin B

Provided By

NPAtlas

Description

Hirsutatin B is found in Hirsutella and Hirsutella nivea. Hirsutatin B was first documented in 2005 (PMID: 16309324). Based on a literature review very few articles have been published on (3S,6S,9S,12S,15S,18S)-8,11,17-trihydroxy-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-[(4-methoxyphenyl)methyl]-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadeca-7,10,16-triene-2,5,14-trione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119033D          

104105  0  0  0  0            999 V2000
   -7.6174   -4.7825    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132   -3.7755    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -3.3257    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3605   -2.0063   -0.7008 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119033D          

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M  END
> <DATABASE_ID>
NP0006119

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(OC(=O)[C@@]([H])(OC1=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54N4O11/c1-18(2)14-26-30(42)38-28(21(7)41)32(44)37-25(17-40)34(46)50-29(20(5)6)35(47)49-27(15-19(3)4)31(43)36-24(33(45)39(26)8)16-22-10-12-23(48-9)13-11-22/h10-13,18-21,24-29,40-41H,14-17H2,1-9H3,(H,36,43)(H,37,44)(H,38,42)/t21-,24+,25+,26+,27+,28+,29+/m1/s1

> <INCHI_KEY>
ZYONQIAFAWQOOQ-AKFJUFKASA-N

> <FORMULA>
C35H54N4O11

> <MOLECULAR_WEIGHT>
706.834

> <EXACT_MASS>
706.378908575

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.6814718326458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-[(4-methoxyphenyl)methyl]-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.6800090169999988

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.850431588625586

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.258728442054794

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8608309189108567

> <JCHEM_POLAR_SURFACE_AREA>
209.9

> <JCHEM_REFRACTIVITY>
179.7127

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-15-[(4-methoxyphenyl)methyl]-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
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 22 74  1  0
 23 75  1  0
 23 76  1  0
 23 77  1  0
 27 78  1  6
 28 79  1  0
 28 80  1  0
 29 81  1  0
 30 82  1  0
 33 83  1  6
 34 84  1  6
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 37 89  1  0
 40 90  1  6
 41 91  1  0
 41 92  1  0
 42 93  1  1
 43 94  1  0
 43 95  1  0
 43 96  1  0
 44 97  1  0
 44 98  1  0
 44 99  1  0
 46100  1  0
 46101  1  0
 46102  1  0
 49103  1  0
 50104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.617  -4.782   3.318  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.813  -3.776   2.362  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.748  -3.326   1.594  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.883  -2.350   0.651  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.806  -1.910  -0.113  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.552  -2.438   0.049  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.361  -2.006  -0.701  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.446  -1.058  -0.021  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.902  -1.637   1.230  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.811  -2.503   1.257  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.836  -3.503   2.019  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.445  -2.353   0.433  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.538  -3.590  -0.473  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.754  -3.524  -1.332  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.827  -2.353  -2.252  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.814  -4.806  -2.152  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.582  -2.411   1.258  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.317  -1.395   1.795  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.138  -0.879   2.954  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.470  -0.748   1.045  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.699  -1.405   1.679  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.994  -0.912   1.083  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.655  -2.896   1.544  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.371   0.613   1.267  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.217   1.651   1.084  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.582   2.319   2.124  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.730   2.048  -0.201  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.017   2.868   0.017  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.777   4.105   0.549  0.00  0.00           O+0
HETATM   30  N   UNK     0       3.900   2.791  -1.103  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.533   3.013  -1.197  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.937   2.384  -2.171  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.580   3.820  -0.428  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.160   5.061   0.226  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.108   6.045   0.617  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.867   4.675   1.349  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.718   3.098   0.469  0.00  0.00           N+0
HETATM   38  C   UNK     0      -0.060   1.976   0.284  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.219   0.951   1.022  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.198   1.707  -0.628  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.546   2.863  -1.544  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.737   2.385  -2.397  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.302   1.154  -3.205  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.205   3.495  -3.284  0.00  0.00           C+0
HETATM   45  N   UNK     0      -2.411   1.462   0.127  0.00  0.00           N+0
HETATM   46  C   UNK     0      -2.974   2.625   0.829  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.094   0.226   0.261  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.325   0.262   0.647  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.428  -3.434   1.016  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.486  -3.873   1.771  0.00  0.00           C+0
HETATM   51  H   UNK     0      -8.589  -5.171   3.711  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.031  -5.642   2.949  0.00  0.00           H+0
HETATM   53  H   UNK     0      -7.092  -4.390   4.235  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.873  -1.914   0.504  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.989  -1.159  -0.841  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.670  -1.570  -1.685  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.763  -2.912  -0.989  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.554  -0.919  -0.704  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.387  -1.361   2.112  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.427  -1.483  -0.216  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.651  -4.455   0.212  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.370  -3.660  -1.110  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.676  -3.500  -0.706  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.806  -2.726  -3.313  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.935  -1.693  -2.164  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.768  -1.771  -2.188  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.917  -5.455  -1.965  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.706  -5.425  -1.892  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.778  -4.573  -3.247  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.407  -1.071   0.009  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.713  -1.179   2.778  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.269   0.080   1.474  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.006  -0.990  -0.018  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.830  -1.597   1.415  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.832  -3.236   0.492  0.00  0.00           H+0
HETATM   76  H   UNK     0       5.480  -3.331   2.145  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.722  -3.347   1.964  0.00  0.00           H+0
HETATM   78  H   UNK     0       5.156   1.126  -0.749  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.512   2.967  -0.994  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.727   2.262   0.615  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.437   4.380   1.217  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.507   3.247  -1.883  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.821   4.315  -1.154  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.896   5.507  -0.476  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.642   5.761   1.605  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.312   6.178  -0.123  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.631   7.015   0.844  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.283   4.604   2.162  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.690   3.522   1.462  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.894   0.854  -1.255  0.00  0.00           H+0
HETATM   91  H   UNK     0      -1.749   3.795  -1.030  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.714   3.027  -2.265  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.581   2.040  -1.783  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.465   0.256  -2.592  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.242   1.270  -3.521  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.929   1.153  -4.119  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.633   3.108  -4.253  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.323   4.130  -3.511  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.022   4.044  -2.791  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.236   2.296   1.878  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.187   3.393   0.970  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.886   3.008   0.371  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.460  -3.883   1.181  0.00  0.00           H+0
HETATM  104  H   UNK     0      -5.305  -4.654   2.504  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6   55                                                  
CONECT    6    5    7   49                                                  
CONECT    7    6    8   56   57                                             
CONECT    8    7    9   47   58                                             
CONECT    9    8   10   59                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17   60                                             
CONECT   13   12   14   61   62                                             
CONECT   14   13   15   16   63                                             
CONECT   15   14   64   65   66                                             
CONECT   16   14   67   68   69                                             
CONECT   17   12   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24   70                                             
CONECT   21   20   22   23   71                                             
CONECT   22   21   72   73   74                                             
CONECT   23   21   75   76   77                                             
CONECT   24   20   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30   78                                             
CONECT   28   27   29   79   80                                             
CONECT   29   28   81                                                       
CONECT   30   27   31   82                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   37   83                                             
CONECT   34   33   35   36   84                                             
CONECT   35   34   85   86   87                                             
CONECT   36   34   88                                                       
CONECT   37   33   38   89                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45   90                                             
CONECT   41   40   42   91   92                                             
CONECT   42   41   43   44   93                                             
CONECT   43   42   94   95   96                                             
CONECT   44   42   97   98   99                                             
CONECT   45   40   46   47                                                  
CONECT   46   45  100  101  102                                             
CONECT   47   45   48    8                                                  
CONECT   48   47                                                            
CONECT   49    6   50  103                                                  
CONECT   50   49    3  104                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    7                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   13                                                            
CONECT   63   14                                                            
CONECT   64   15                                                            
CONECT   65   15                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   22                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  210    0
END

RDKit          3D

104105  0  0  0  0  0  0  0  0999 V2000
   -7.6174   -4.7825    3.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8132   -3.7755    2.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7482   -3.3257    1.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827   -2.3504    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8057   -1.9097   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516   -2.4376    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -2.0063   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4459   -1.0579   -0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9023   -1.6373    1.2300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.5026    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -3.5026    2.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -2.3531    0.4330 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5383   -3.5896   -0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -3.5240   -1.3322 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8266   -2.3535   -2.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8142   -4.8064   -2.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -2.4113    1.2581 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3169   -1.3953    1.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1375   -0.8786    2.9539 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704   -0.7479    1.0448 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6995   -1.4054    1.6793 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9935   -0.9123    1.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553   -2.8955    1.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3712    0.6128    1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2174    1.6512    1.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    2.3191    2.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7301    2.0477   -0.2014 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0174    2.8677    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7775    4.1053    0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995    2.7907   -1.1028 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    3.0132   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9368    2.3839   -2.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804    3.8204   -0.4284 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1603    5.0609    0.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1077    6.0451    0.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8666    4.6751    1.3493 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    3.0984    0.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    1.9765    0.2837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2191    0.9507    1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1985    1.7067   -0.6282 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5462    2.8628   -1.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374    2.3847   -2.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3018    1.1543   -3.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    3.4946   -3.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    1.4623    0.1267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738    2.6253    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0943    0.2262    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3254    0.2622    0.6467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -3.4344    1.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4857   -3.8730    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄N₄O₁₁

Average Mass

706.8340 Da

Monoisotopic Mass

706.37891 Da

IUPAC Name

(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-15-[(4-methoxyphenyl)methyl]-13-methyl-12,18-bis(2-methylpropyl)-3-(propan-2-yl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9S,12S,15S,18S)-9-[(1R)-1-hydroxyethyl]-6-(hydroxymethyl)-3-isopropyl-15-[(4-methoxyphenyl)methyl]-13-methyl-12,18-bis(2-methylpropyl)-1,4-dioxa-7,10,13,16-tetraazacyclooctadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C[C@@H]2NC(=O)[C@H](CC(C)C)OC(=O)[C@@H](OC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C2=O)[C@@H](C)O)C(C)C)C=C1

InChI Identifier

InChI=1S/C35H54N4O11/c1-18(2)14-26-30(42)38-28(21(7)41)32(44)37-25(17-40)34(46)50-29(20(5)6)35(47)49-27(15-19(3)4)31(43)36-24(33(45)39(26)8)16-22-10-12-23(48-9)13-11-22/h10-13,18-21,24-29,40-41H,14-17H2,1-9H3,(H,36,43)(H,37,44)(H,38,42)/t21-,24+,25+,26+,27+,28+,29+/m1/s1

InChI Key

ZYONQIAFAWQOOQ-AKFJUFKASA-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
Hirsutella	NPAtlas	16309324
Hirsutella nivea	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Hirsutella nivea BCC2594	KNApSAcK Database	22123792

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	1.75	ALOGPS
logP	1.68	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	209.9 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.71 m³·mol⁻¹	ChemAxon
Polarizability	74.68 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA002780

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9796534

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11621786

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Palasarn S, Sriklung K, Kocharin K: Cyclohexadepsipeptides from the insect pathogenic fungus Hirsutella nivea BCC 2594. J Nat Prod. 2005 Nov;68(11):1680-2. doi: 10.1021/np050246n. [PubMed:16309324 ]

Showing NP-Card for Hirsutatin B (NP0006119)

MOL for NP0006119 (Hirsutatin B)

3D MOL for NP0006119 (Hirsutatin B)

3D SDF for NP0006119 (Hirsutatin B)

3D-SDF for NP0006119 (Hirsutatin B)

PDB for NP0006119 (Hirsutatin B)

3D PDB for NP0006119 (Hirsutatin B)

SMILES for NP0006119 (Hirsutatin B)

INCHI for NP0006119 (Hirsutatin B)

Structure for NP0006119 (Hirsutatin B)

3D Structure for NP0006119 (Hirsutatin B)