Np mrd loader

Showing NP-Card for TPU-0037-D (NP0004482)

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Record Information
Version2.0
Created at2020-12-09 01:57:43 UTC
Updated at2021-07-15 16:49:18 UTC
NP-MRD IDNP0004482
Secondary Accession NumbersNone
Natural Product Identification
Common NameTPU-0037-D
Provided ByNPAtlasNPAtlas Logo
Description TPU-0037-D is found in Streptomyces and Streptomyces platensis. Based on a literature review very few articles have been published on 2-[(4E,8E,12E,16E)-2,6,10,14,18-pentahydroxy-21-{5-hydroxy-1-[hydroxy(5-hydroxy-3-oxo-3,4-dihydro-2H-pyrrol-4-ylidene)methyl]-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide.
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0004482 (TPU-0037-D)


  Mrv1652307012117533D          

134137  0  0  0  0            999 V2000
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M  END
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3D MOL for NP0004482 (TPU-0037-D)

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0004482 (TPU-0037-D)


  Mrv1652307012117533D          

134137  0  0  0  0            999 V2000
   -6.1057   -1.4923   -2.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004482

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C1\C(=O)N([H])C([H])([H])C1=O)[C@]1(C([H])([H])[H])[C@]([H])(C(=C([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])\C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H74N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-17,19,24,27,30,32-40,43,52-56,58-59H,7,9-11,13-14,18,20-23,25-26H2,1-6H3,(H3,48,49)(H,50,60)/b12-8+,19-15+,28-16+,29-17+,44-42+/t27-,30+,32-,33+,34-,35+,36+,37-,38-,39+,40-,43-,47-/m1/s1

> <INCHI_KEY>
XTPPJCGNCIQOEN-WLBYFZRGSA-N

> <FORMULA>
C47H74N4O9

> <MOLECULAR_WEIGHT>
839.128

> <EXACT_MASS>
838.545579979

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.95150431094734

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2R,4E,6S,8E,10R,11R,12E,14R,16E,18S,19S)-21-[(1S,2S,4aS,5R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5-hydroxy-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
0.9716226553699142

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.748546205135325

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.702886551573607

> <JCHEM_PKA_STRONGEST_BASIC>
12.386213134304148

> <JCHEM_POLAR_SURFACE_AREA>
240.89

> <JCHEM_REFRACTIVITY>
251.39379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2R,4E,6S,8E,10R,11R,12E,14R,16E,18S,19S)-21-[(1S,2S,4aS,5R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0004482 (TPU-0037-D)

     RDKit          3D

134137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0004482 (TPU-0037-D)

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      -6.106  -1.492  -2.750  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.820  -1.262  -1.451  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.641  -2.226  -1.010  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.330  -2.018   0.241  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.541  -2.899   0.399  0.00  0.00           C+0
HETATM    6  O   UNK     0     -10.051  -3.100  -0.888  0.00  0.00           O+0
HETATM    7  C   UNK     0     -10.527  -2.258   1.310  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.980  -1.479   2.454  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.782  -0.590   2.087  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.704  -0.589   0.571  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.928   0.483  -0.065  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.515   1.605   0.839  0.00  0.00           C+0
HETATM   13  C   UNK     0      -8.761   1.079  -1.135  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.174   0.968  -2.434  0.00  0.00           O+0
HETATM   15  C   UNK     0      -9.914   1.672  -1.097  0.00  0.00           C+0
HETATM   16  C   UNK     0     -10.576   2.204  -2.331  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.341   1.892  -3.531  0.00  0.00           O+0
HETATM   18  C   UNK     0     -11.584   3.190  -1.850  0.00  0.00           C+0
HETATM   19  N   UNK     0     -11.975   2.644  -0.572  0.00  0.00           N+0
HETATM   20  C   UNK     0     -10.831   1.969  -0.003  0.00  0.00           C+0
HETATM   21  O   UNK     0     -10.755   1.735   1.226  0.00  0.00           O+0
HETATM   22  C   UNK     0      -6.644  -0.015  -0.722  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.369   0.082  -0.016  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.005  -0.926   1.006  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.738  -0.731   1.716  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.834   0.665   2.397  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.403  -1.012   1.216  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.506  -0.665   2.287  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.882  -0.316   0.045  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.074  -0.702  -1.370  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.179   0.821   0.238  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.604   1.607  -0.870  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.849   1.898  -0.622  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.955   2.610   0.592  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.686   0.713  -0.690  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.582  -0.367   0.054  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.519  -1.501  -0.133  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.558  -1.268  -1.181  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.213  -1.752   1.205  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.133  -2.093   2.077  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.757  -0.480   1.700  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.991  -0.018   1.440  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.416   1.295   2.011  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.759   2.290   0.957  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.649   2.506   0.112  0.00  0.00           O+0
HETATM   46  C   UNK     0       6.997   2.053   0.209  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.340   2.974  -0.912  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.818   1.055   0.519  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.062   0.904  -0.317  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.223   1.032   0.647  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.202   0.060   1.625  0.00  0.00           O+0
HETATM   52  C   UNK     0      11.499   1.133  -0.114  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.755  -0.065  -0.985  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.084   0.160  -1.719  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.093  -0.057  -0.627  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.482  -1.095   0.256  0.00  0.00           C+0
HETATM   57  N   UNK     0      12.090  -1.201  -0.163  0.00  0.00           N+0
HETATM   58  C   UNK     0      11.238  -2.280   0.189  0.00  0.00           C+0
HETATM   59  N   UNK     0      11.316  -2.834   1.334  0.00  0.00           N+0
HETATM   60  N   UNK     0      10.278  -2.770  -0.745  0.00  0.00           N+0
HETATM   61  H   UNK     0      -6.798  -1.925  -3.512  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.295  -2.217  -2.544  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.683  -0.578  -3.175  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.737  -3.117  -1.636  0.00  0.00           H+0
HETATM   65  H   UNK     0      -7.608  -2.350   1.062  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.214  -3.886   0.790  0.00  0.00           H+0
HETATM   67  H   UNK     0     -11.049  -3.080  -0.788  0.00  0.00           H+0
HETATM   68  H   UNK     0     -11.332  -1.716   0.756  0.00  0.00           H+0
HETATM   69  H   UNK     0     -11.101  -3.120   1.784  0.00  0.00           H+0
HETATM   70  H   UNK     0      -9.749  -2.156   3.301  0.00  0.00           H+0
HETATM   71  H   UNK     0     -10.831  -0.835   2.845  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.919  -1.112   2.566  0.00  0.00           H+0
HETATM   73  H   UNK     0      -8.963   0.387   2.542  0.00  0.00           H+0
HETATM   74  H   UNK     0      -9.799  -0.549   0.243  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.259   2.369   1.051  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.104   1.258   1.805  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.718   2.179   0.258  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.456   0.231  -3.055  0.00  0.00           H+0
HETATM   79  H   UNK     0     -12.448   3.250  -2.545  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.153   4.194  -1.716  0.00  0.00           H+0
HETATM   81  H   UNK     0     -12.908   2.726  -0.148  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.518   0.762  -1.583  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.103   1.088   0.402  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.575  -0.031  -0.831  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.793  -1.059   1.787  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.969  -1.959   0.522  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.880  -1.396   2.700  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.169   0.695   3.282  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.551   1.439   1.671  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.864   0.829   2.748  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.197  -2.135   1.136  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.772  -1.295   2.356  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.505   0.148  -1.979  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.733  -1.599  -1.459  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.105  -0.942  -1.870  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.035   1.165   1.280  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.693   1.054  -1.844  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.192   2.557  -1.021  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.170   2.626  -1.437  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.131   3.188   0.610  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.492   0.726  -1.457  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.831  -0.432   0.810  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.942  -2.421  -0.401  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.340  -2.079  -1.152  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.094  -0.334  -0.969  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.111  -1.287  -2.207  0.00  0.00           H+0
HETATM  107  H   UNK     0       3.955  -2.546   1.140  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.150  -3.085   2.122  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.130   0.158   2.325  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.603  -0.650   0.821  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.589   1.651   2.673  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.309   1.107   2.670  0.00  0.00           H+0
HETATM  113  H   UNK     0       5.832   3.302   1.506  0.00  0.00           H+0
HETATM  114  H   UNK     0       4.853   2.210  -0.811  0.00  0.00           H+0
HETATM  115  H   UNK     0       7.402   2.454  -1.892  0.00  0.00           H+0
HETATM  116  H   UNK     0       6.532   3.721  -1.010  0.00  0.00           H+0
HETATM  117  H   UNK     0       8.314   3.479  -0.768  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.641   0.371   1.327  0.00  0.00           H+0
HETATM  119  H   UNK     0       9.075  -0.117  -0.746  0.00  0.00           H+0
HETATM  120  H   UNK     0       9.100   1.627  -1.127  0.00  0.00           H+0
HETATM  121  H   UNK     0      10.119   2.014   1.213  0.00  0.00           H+0
HETATM  122  H   UNK     0      11.111  -0.000   2.031  0.00  0.00           H+0
HETATM  123  H   UNK     0      12.367   1.359   0.551  0.00  0.00           H+0
HETATM  124  H   UNK     0      11.407   2.054  -0.762  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.937  -0.257  -1.680  0.00  0.00           H+0
HETATM  126  H   UNK     0      13.125  -0.610  -2.501  0.00  0.00           H+0
HETATM  127  H   UNK     0      13.156   1.198  -2.104  0.00  0.00           H+0
HETATM  128  H   UNK     0      15.064  -0.408  -1.052  0.00  0.00           H+0
HETATM  129  H   UNK     0      14.221   0.919  -0.113  0.00  0.00           H+0
HETATM  130  H   UNK     0      13.579  -0.864   1.340  0.00  0.00           H+0
HETATM  131  H   UNK     0      13.981  -2.074   0.013  0.00  0.00           H+0
HETATM  132  H   UNK     0      10.719  -3.620   1.633  0.00  0.00           H+0
HETATM  133  H   UNK     0      10.640  -3.386  -1.517  0.00  0.00           H+0
HETATM  134  H   UNK     0       9.288  -2.505  -0.629  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   22                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5   10   65                                             
CONECT    5    4    6    7   66                                             
CONECT    6    5   67                                                       
CONECT    7    5    8   68   69                                             
CONECT    8    7    9   70   71                                             
CONECT    9    8   10   72   73                                             
CONECT   10    9   11    4   74                                             
CONECT   11   10   12   13   22                                             
CONECT   12   11   75   76   77                                             
CONECT   13   11   14   15                                                  
CONECT   14   13   78                                                       
CONECT   15   13   16   20                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   79   80                                             
CONECT   19   18   20   81                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20                                                            
CONECT   22   11   23    2   82                                             
CONECT   23   22   24   83   84                                             
CONECT   24   23   25   85   86                                             
CONECT   25   24   26   27   87                                             
CONECT   26   25   88   89   90                                             
CONECT   27   25   28   29   91                                             
CONECT   28   27   92                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29   93   94   95                                             
CONECT   31   29   32   96                                                  
CONECT   32   31   33   97   98                                             
CONECT   33   32   34   35   99                                             
CONECT   34   33  100                                                       
CONECT   35   33   36  101                                                  
CONECT   36   35   37  102                                                  
CONECT   37   36   38   39  103                                             
CONECT   38   37  104  105  106                                             
CONECT   39   37   40   41  107                                             
CONECT   40   39  108                                                       
CONECT   41   39   42  109                                                  
CONECT   42   41   43  110                                                  
CONECT   43   42   44  111  112                                             
CONECT   44   43   45   46  113                                             
CONECT   45   44  114                                                       
CONECT   46   44   47   48                                                  
CONECT   47   46  115  116  117                                             
CONECT   48   46   49  118                                                  
CONECT   49   48   50  119  120                                             
CONECT   50   49   51   52  121                                             
CONECT   51   50  122                                                       
CONECT   52   50   53  123  124                                             
CONECT   53   52   54   57  125                                             
CONECT   54   53   55  126  127                                             
CONECT   55   54   56  128  129                                             
CONECT   56   55   57  130  131                                             
CONECT   57   56   58   53                                                  
CONECT   58   57   59   60                                                  
CONECT   59   58  132                                                       
CONECT   60   58  133  134                                                  
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   12                                                            
CONECT   76   12                                                            
CONECT   77   12                                                            
CONECT   78   14                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   22                                                            
CONECT   83   23                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   38                                                            
CONECT  105   38                                                            
CONECT  106   38                                                            
CONECT  107   39                                                            
CONECT  108   40                                                            
CONECT  109   41                                                            
CONECT  110   42                                                            
CONECT  111   43                                                            
CONECT  112   43                                                            
CONECT  113   44                                                            
CONECT  114   45                                                            
CONECT  115   47                                                            
CONECT  116   47                                                            
CONECT  117   47                                                            
CONECT  118   48                                                            
CONECT  119   49                                                            
CONECT  120   49                                                            
CONECT  121   50                                                            
CONECT  122   51                                                            
CONECT  123   52                                                            
CONECT  124   52                                                            
CONECT  125   53                                                            
CONECT  126   54                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   55                                                            
CONECT  130   56                                                            
CONECT  131   56                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   60                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  274    0
END
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3D PDB for NP0004482 (TPU-0037-D)

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SMILES for NP0004482 (TPU-0037-D)
[H]O\C(=C1\C(=O)N([H])C([H])([H])C1=O)[C@]1(C([H])([H])[H])[C@]([H])(C(=C([H])[C@]2([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]12[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C(\[H])=C(/[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[C@]([H])(O[H])C(=C(/[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]1([H])N(C(=N[H])N([H])[H])C([H])([H])C([H])([H])C1([H])[H])\C([H])([H])[H])\C([H])([H])[H]
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INCHI for NP0004482 (TPU-0037-D)
InChI=1S/C47H74N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-17,19,24,27,30,32-40,43,52-56,58-59H,7,9-11,13-14,18,20-23,25-26H2,1-6H3,(H3,48,49)(H,50,60)/b12-8+,19-15+,28-16+,29-17+,44-42+/t27-,30+,32-,33+,34-,35+,36+,37-,38-,39+,40-,43-,47-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H74N4O9
Average Mass839.1280 Da
Monoisotopic Mass838.54558 Da
IUPAC Name(2R)-2-[(2R,4E,6S,8E,10R,11R,12E,14R,16E,18S,19S)-21-[(1S,2S,4aS,5R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5-hydroxy-1,3-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide
Traditional Name(2R)-2-[(2R,4E,6S,8E,10R,11R,12E,14R,16E,18S,19S)-21-[(1S,2S,4aS,5R,8aR)-1-{[(3E)-2,4-dioxopyrrolidin-3-ylidene](hydroxy)methyl}-5-hydroxy-1,3-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-2-yl]-2,6,10,14,18-pentahydroxy-5,11,17,19-tetramethylhenicosa-4,8,12,16-tetraen-1-yl]pyrrolidine-1-carboximidamide
CAS Registry NumberNot Available
SMILES
CC(CCC1C(C)=CC2C(O)CCCC2C1(C)C(O)=C1C(=O)CNC1=O)C(O)C(\C)=C\CC(O)\C=C\C(C)C(O)\C=C\CC(O)C(\C)=C\CC(O)CC1CCCN1C(N)=N
InChI Identifier
InChI=1S/C47H74N4O9/c1-27(38(54)12-8-13-39(55)28(2)16-21-34(53)25-32-10-9-23-51(32)46(48)49)15-19-33(52)20-17-29(3)43(58)30(4)18-22-36-31(5)24-35-37(11-7-14-40(35)56)47(36,6)44(59)42-41(57)26-50-45(42)60/h8,12,15-17,19,24,27,30,32-40,43,52-56,58-59H,7,9-11,13-14,18,20-23,25-26H2,1-6H3,(H3,48,49)(H,50,60)/b12-8+,19-15+,28-16+,29-17+,44-42?
InChI KeyXTPPJCGNCIQOEN-WLBYFZRGSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces platensisLOTUS Database
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.07ALOGPS
logP0.97ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)4.7ChemAxon
pKa (Strongest Basic)12.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area240.89 ŲChemAxon
Rotatable Bond Count19ChemAxon
Refractivity251.39 m³·mol⁻¹ChemAxon
Polarizability94.95 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA010073  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444151  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101212386  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References