Np mrd loader

Showing NP-Card for Pardinol E (NP0018067)

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Record Information
Version1.0
Created at2021-01-06 02:40:19 UTC
Updated at2021-07-15 17:27:13 UTC
NP-MRD IDNP0018067
Secondary Accession NumbersNone
Natural Product Identification
Common NamePardinol E
Provided ByNPAtlasNPAtlas Logo
Description Pardinol E is found in Tricholoma pardinum. It was first documented in 2018 (PMID: 29758519). Based on a literature review very few articles have been published on Pardinol E (PMID: 34384145) (PMID: 34384109) (PMID: 34384113) (PMID: 34384101) (PMID: 34384121) (PMID: 34384050).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018067 (Pardinol E)


  Mrv1652307042107393D          

134138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0018067 (Pardinol E)

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0018067 (Pardinol E)


  Mrv1652307042107393D          

134138  0  0  0  0            999 V2000
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   11.7568    3.0673   -1.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1484    0.9031    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0157    1.2217    1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9541    1.1219    3.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0356    0.6963    3.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1959    0.3666    3.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9095   -3.0665    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6485   -2.8510    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0018067

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H73NO12/c1-27(17-20-35(51)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(55)33(24-46(34,8)32(31)23-36(52)48(30,47)10)61-38(54)26-45(7,58)25-37(53)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-52,55,57-58H,17-26H2,1-11H3,(H,49,53)/t27-,30-,33-,34+,35-,36+,39+,40+,41+,45-,46-,47+,48+/m1/s1

> <INCHI_KEY>
AAJAPPYEUBJOGG-DERQANKZSA-N

> <FORMULA>
C48H73NO12

> <MOLECULAR_WEIGHT>
856.107

> <EXACT_MASS>
855.513276795

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
97.5089509400889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
3.9645796096666652

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.470199598121201

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.621849789306314

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2906065364209155

> <JCHEM_POLAR_SURFACE_AREA>
209.14999999999995

> <JCHEM_REFRACTIVITY>
227.4593

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0018067 (Pardinol E)

     RDKit          3D

134138  0  0  0  0  0  0  0  0999 V2000
   12.5886   -2.9131    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1643   -1.7410   -0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8346   -1.4201   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9543   -2.1767   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4851   -0.1135   -1.2737 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1282   -0.0665   -1.3483 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617   -0.0220   -1.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0853   -0.3273   -2.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9031    0.4069   -0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4649    0.4198   -0.6373 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2972    1.4447   -1.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4802    0.7984    0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1316    0.6776   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7345    1.4331   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018067 (Pardinol E)

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      12.589  -2.913   0.295  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.164  -1.741  -0.361  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.835  -1.420  -0.540  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.954  -2.177  -0.117  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.485  -0.114  -1.274  0.00  0.00           C+0
HETATM    6  N   UNK     0       9.128  -0.067  -1.348  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.762  -0.022  -1.432  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.085  -0.327  -2.466  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.903   0.407  -0.276  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.465   0.420  -0.637  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.297   1.445  -1.772  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.099  -0.852  -1.101  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.480   0.798   0.417  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.132   0.678  -0.265  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.735   1.433  -1.165  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.254  -0.334   0.103  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.002  -0.522  -0.533  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.197  -0.402   0.368  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.409  -0.595  -0.511  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.343   0.381  -1.662  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.715  -0.353   0.140  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.731  -1.132  -0.199  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.807  -2.011  -1.388  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.445  -2.145  -2.061  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.432  -2.043  -0.933  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.137  -2.694  -1.172  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.235  -3.567  -2.415  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.183  -3.693  -0.036  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.028  -1.813  -1.339  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.333  -1.565  -2.672  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.887  -1.121   0.707  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.533  -1.707   2.055  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.118  -1.799   0.233  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.089  -1.280   1.323  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.656   0.195   1.493  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.834   0.964   0.939  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.668   2.461   0.975  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.975   0.685   1.928  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.273   1.322   1.534  0.00  0.00           C+0
HETATM   40  C   UNK     0     -10.734   0.774   0.177  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.880  -0.631   0.284  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.120   1.283  -0.163  0.00  0.00           C+0
HETATM   43  C   UNK     0     -12.168   2.745  -0.478  0.00  0.00           C+0
HETATM   44  C   UNK     0     -12.581   0.509  -1.390  0.00  0.00           C+0
HETATM   45  O   UNK     0     -13.026   0.953   0.852  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.366   0.330   0.830  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.373   0.914  -0.567  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.256   1.028   1.593  0.00  0.00           C+0
HETATM   49  O   UNK     0      -4.356   0.853   2.952  0.00  0.00           O+0
HETATM   50  C   UNK     0      -2.879   0.718   1.131  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.188   1.025  -0.528  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.876   2.263  -1.076  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.757   3.067  -1.782  0.00  0.00           C+0
HETATM   54  C   UNK     0      11.406   4.374  -2.349  0.00  0.00           C+0
HETATM   55  O   UNK     0      12.915   2.609  -1.916  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.148   0.903   0.928  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.016   1.222   1.622  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.954   1.122   3.003  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.036   0.696   3.738  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.196   0.367   3.066  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.233   0.473   1.706  0.00  0.00           C+0
HETATM   62  H   UNK     0      12.458  -3.778  -0.395  0.00  0.00           H+0
HETATM   63  H   UNK     0      11.909  -3.067   1.151  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.649  -2.851   0.657  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.113  -0.242  -2.200  0.00  0.00           H+0
HETATM   66  H   UNK     0       9.196  -0.566  -2.624  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.178   1.502  -0.138  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.162  -0.101   0.664  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.844   2.382  -1.366  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.260   1.768  -2.197  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.702   0.973  -2.558  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.279  -1.184  -0.709  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.608   1.855   0.719  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.480   0.168   1.303  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.923   0.286  -1.286  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.165  -1.073   1.244  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.223   0.631   0.754  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.369   0.709  -1.969  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.888   1.323  -1.240  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.868   0.012  -2.561  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.609  -1.744  -2.079  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.039  -3.071  -1.057  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.360  -1.375  -2.818  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.318  -3.123  -2.547  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.920  -2.589  -0.068  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.847  -4.478  -2.248  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.454  -3.022  -3.331  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.820  -3.967  -2.546  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.102  -4.724  -0.318  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.439  -3.452   0.854  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.272  -3.696   0.157  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.938  -2.378  -0.961  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.000  -2.202  -3.039  0.00  0.00           H+0
HETATM   94  H   UNK     0      -5.114  -1.339   2.892  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.427  -1.596   2.177  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.688  -2.830   2.044  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.490  -1.501  -0.754  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.025  -2.894   0.266  0.00  0.00           H+0
HETATM   99  H   UNK     0      -8.070  -1.392   0.869  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.979  -1.848   2.245  0.00  0.00           H+0
HETATM  101  H   UNK     0      -6.576   0.464   2.564  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.165   0.644  -0.037  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.596   2.884   1.983  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.910   2.868   0.304  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.645   2.868   0.567  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.646   1.069   2.949  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.155  -0.386   2.099  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.317   2.404   1.597  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.046   0.937   2.249  0.00  0.00           H+0
HETATM  110  H   UNK     0     -10.056   0.980  -0.626  0.00  0.00           H+0
HETATM  111  H   UNK     0     -11.466  -0.894   1.013  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.256   3.034  -1.032  0.00  0.00           H+0
HETATM  113  H   UNK     0     -13.059   2.892  -1.148  0.00  0.00           H+0
HETATM  114  H   UNK     0     -12.354   3.373   0.420  0.00  0.00           H+0
HETATM  115  H   UNK     0     -11.714   0.096  -1.955  0.00  0.00           H+0
HETATM  116  H   UNK     0     -13.152   1.195  -2.047  0.00  0.00           H+0
HETATM  117  H   UNK     0     -13.275  -0.323  -1.115  0.00  0.00           H+0
HETATM  118  H   UNK     0     -13.690   1.662   1.021  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.682   0.398  -1.264  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.928   1.958  -0.512  0.00  0.00           H+0
HETATM  121  H   UNK     0      -6.353   0.969  -1.035  0.00  0.00           H+0
HETATM  122  H   UNK     0      -4.446   2.127   1.420  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.232   1.698   3.485  0.00  0.00           H+0
HETATM  124  H   UNK     0      -2.411   1.649   0.700  0.00  0.00           H+0
HETATM  125  H   UNK     0      -2.248   0.517   2.037  0.00  0.00           H+0
HETATM  126  H   UNK     0      12.286   0.879  -0.789  0.00  0.00           H+0
HETATM  127  H   UNK     0      10.359   4.676  -2.157  0.00  0.00           H+0
HETATM  128  H   UNK     0      11.545   4.428  -3.467  0.00  0.00           H+0
HETATM  129  H   UNK     0      12.057   5.199  -1.949  0.00  0.00           H+0
HETATM  130  H   UNK     0       9.161   1.561   1.103  0.00  0.00           H+0
HETATM  131  H   UNK     0       9.010   1.391   3.481  0.00  0.00           H+0
HETATM  132  H   UNK     0      10.955   0.629   4.819  0.00  0.00           H+0
HETATM  133  H   UNK     0      13.036   0.034   3.660  0.00  0.00           H+0
HETATM  134  H   UNK     0      13.163   0.217   1.207  0.00  0.00           H+0
CONECT    1    2   62   63   64                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   51   65                                             
CONECT    6    5    7   66                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   67   68                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   69   70   71                                             
CONECT   12   10   72                                                       
CONECT   13   10   14   73   74                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29   75                                             
CONECT   18   17   19   76   77                                             
CONECT   19   18   20   21   25                                             
CONECT   20   19   78   79   80                                             
CONECT   21   19   22   50                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   81   82                                             
CONECT   24   23   25   83   84                                             
CONECT   25   24   26   19   85                                             
CONECT   26   25   27   28   29                                             
CONECT   27   26   86   87   88                                             
CONECT   28   26   89   90   91                                             
CONECT   29   26   30   17   92                                             
CONECT   30   29   93                                                       
CONECT   31   22   32   33   46                                             
CONECT   32   31   94   95   96                                             
CONECT   33   31   34   97   98                                             
CONECT   34   33   35   99  100                                             
CONECT   35   34   36   46  101                                             
CONECT   36   35   37   38  102                                             
CONECT   37   36  103  104  105                                             
CONECT   38   36   39  106  107                                             
CONECT   39   38   40  108  109                                             
CONECT   40   39   41   42  110                                             
CONECT   41   40  111                                                       
CONECT   42   40   43   44   45                                             
CONECT   43   42  112  113  114                                             
CONECT   44   42  115  116  117                                             
CONECT   45   42  118                                                       
CONECT   46   35   47   48   31                                             
CONECT   47   46  119  120  121                                             
CONECT   48   46   49   50  122                                             
CONECT   49   48  123                                                       
CONECT   50   48   21  124  125                                             
CONECT   51    5   52   56  126                                             
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53  127  128  129                                             
CONECT   55   53                                                            
CONECT   56   51   57   61                                                  
CONECT   57   56   58  130                                                  
CONECT   58   57   59  131                                                  
CONECT   59   58   60  132                                                  
CONECT   60   59   61  133                                                  
CONECT   61   60   56  134                                                  
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    9                                                            
CONECT   68    9                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   24                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   27                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   28                                                            
CONECT   91   28                                                            
CONECT   92   29                                                            
CONECT   93   30                                                            
CONECT   94   32                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   33                                                            
CONECT   98   33                                                            
CONECT   99   34                                                            
CONECT  100   34                                                            
CONECT  101   35                                                            
CONECT  102   36                                                            
CONECT  103   37                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   44                                                            
CONECT  117   44                                                            
CONECT  118   45                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   47                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   50                                                            
CONECT  126   51                                                            
CONECT  127   54                                                            
CONECT  128   54                                                            
CONECT  129   54                                                            
CONECT  130   57                                                            
CONECT  131   58                                                            
CONECT  132   59                                                            
CONECT  133   60                                                            
CONECT  134   61                                                            
MASTER        0    0    0    0    0    0    0    0  134    0  276    0
END
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3D PDB for NP0018067 (Pardinol E)

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SMILES for NP0018067 (Pardinol E)
[H]O[C@]([H])(C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]2(C3=C(C([H])([H])[C@]([H])(O[H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C(=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0018067 (Pardinol E)
InChI=1S/C48H73NO12/c1-27(17-20-35(51)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(55)33(24-46(34,8)32(31)23-36(52)48(30,47)10)61-38(54)26-45(7,58)25-37(53)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-52,55,57-58H,17-26H2,1-11H3,(H,49,53)/t27-,30-,33-,34+,35-,36+,39+,40+,41+,45-,46-,47+,48+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(3R)-N-[(1S,2S)-1-(Acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]-5-{[(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-4-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanimidateGenerator
Chemical FormulaC48H73NO12
Average Mass856.1070 Da
Monoisotopic Mass855.51328 Da
IUPAC Name(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate
Traditional Name(2S,4R,5R,7R,11S,14R,15R,16S)-14-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-5,16-dihydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-4-yl (3R)-4-{[(1S,2S)-1-(acetyloxy)-3-methoxy-3-oxo-1-phenylpropan-2-yl]carbamoyl}-3-hydroxy-3-methylbutanoate
CAS Registry NumberNot Available
SMILES
COC(=O)[C@@H](NC(=O)C[C@@](C)(O)CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H](C)CC[C@@H](O)C(C)(C)O)C(C)(C)[C@H]1O)[C@@H](OC(C)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C48H73NO12/c1-27(17-20-35(51)44(5,6)57)30-21-22-47(9)31-18-19-34-43(3,4)41(55)33(24-46(34,8)32(31)23-36(52)48(30,47)10)61-38(54)26-45(7,58)25-37(53)49-39(42(56)59-11)40(60-28(2)50)29-15-13-12-14-16-29/h12-16,27,30,33-36,39-41,51-52,55,57-58H,17-26H2,1-11H3,(H,49,53)/t27-,30-,33-,34+,35-,36+,39+,40+,41+,45-,46-,47+,48+/m1/s1
InChI KeyAAJAPPYEUBJOGG-DERQANKZSA-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
Tricholoma pardinumNPAtlas
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
logP4.59ALOGPS
logP3.96ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)11.62ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area209.15 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity227.46 m³·mol⁻¹ChemAxon
Polarizability97.51 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023748  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442409  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139591000  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Zhang SB, Li ZH, Stadler M, Chen HP, Huang Y, Gan XQ, Feng T, Liu JK: Lanostane triterpenoids from Tricholoma pardinum with NO production inhibitory and cytotoxic activities. Phytochemistry. 2018 Aug;152:105-112. doi: 10.1016/j.phytochem.2018.05.002. Epub  2018 May 21. [PubMed:29758519  ] 
  2. Winkel P, Hilden J, Jakobsen JC, Lindschou J, Jensen GB, Kjoller E, Sajadieh A, Kastrup J, Kolmos HJ, Larsson A, Arnlov J, Bjerre M, Gluud C: A screening method to spot biomarkers that may warn of serious events in a chronic disease - illustrated by cardiological CLARICOR trial data. Clin Chem Lab Med. 2021 Aug 12. pii: cclm-2021-0333. doi: 10.1515/cclm-2021-0333. [PubMed:34384145  ] 
  3. Pelusi C, Fanelli F, Baccini M, De Pergola G, Triggiani V, Mezzullo M, Fazzini A, Di Dalmazi G, Petrovic B, Paterini P, Labate AMM, Pagotto U, Giagulli VA: Impact of Clomiphene Citrate on the Steroid Profile in Dysmetabolic Men with Low Testosterone Levels. Horm Metab Res. 2021 Aug;53(8):520-528. doi: 10.1055/a-1542-8763. Epub 2021 Aug 12. [PubMed:34384109  ] 
  4. Weber MA, Seyler L, Nagel AM: 7 Tesla Chlorine (35Cl) and Sodium (23Na) MR Imaging of an Enchondroma. Rofo. 2021 Aug 12. doi: 10.1055/a-1472-6730. [PubMed:34384113  ] 
  5. de Guinea M, Estrada A, Nekaris KA, Van Belle S: Cognitive maps in the wild: revealing the use of metric information in black howler monkey route navigation. J Exp Biol. 2021 Aug 1;224(15). pii: 271801. doi: 10.1242/jeb.242430. Epub 2021 Aug 12. [PubMed:34384101  ] 
  6. Faienza MF, Scicchitano P, Lamparelli R, Zaza P, Cecere A, Brunetti G, Cortese F, Valente F, Delvecchio M, Giordano P, Zito AP, D'Amato G, Ciccone MM: Vascular and Myocardial Function in Young People with Type 1 Diabetes Mellitus: Insulin Pump Therapy Versus Multiple Daily Injections Insulin Regimen. Exp Clin Endocrinol Diabetes. 2021 Aug 12. doi: 10.1055/a-1523-7574. [PubMed:34384121  ] 
  7. Hu D, Feng Y, Park J, Wo H, Wang Q, Bourdarot F, Ivanov A, Zhao J: Polarized neutron scattering studies of magnetic excitations in iron-selenide superconductor (Li0.8Fe0.2)ODFeSe (Tc= 41 K). J Phys Condens Matter. 2021 Aug 12. doi: 10.1088/1361-648X/ac1d16. [PubMed:34384050  ] 
  8. Szczecinski NS, Dallmann CJ, Quinn RD, Zill SN: A computational model of insect campaniform sensilla predicts encoding of forces during walking. Bioinspir Biomim. 2021 Aug 12. doi: 10.1088/1748-3190/ac1ced. [PubMed:34384067  ] 
  9. Hou N, Xu X, Lv D, Lu Y, Li J, Cui P, Ma R, Luo X, Tang Y, Zheng Y: Tissue-engineered esophagus: recellular esophageal extracellular matrix based on perfusion-decellularized technique and mesenchymal stem cells. Biomed Mater. 2021 Aug 12. doi: 10.1088/1748-605X/ac1d3d. [PubMed:34384057  ] 
  10. Kumar A, Pirogova E, Mahmoud S, Fang Q: Classification of error-related potentials evoked during stroke rehabilitation training. J Neural Eng. 2021 Aug 12. doi: 10.1088/1741-2552/ac1d32. [PubMed:34384052  ] 
  11. McCormick K, Lacey S, Stilla R, Nygaard LC, Sathian K: Neural Basis of the Sound-Symbolic Crossmodal Correspondence Between Auditory Pseudowords and Visual Shapes. Multisens Res. 2021 Aug 11:1-50. doi: 10.1163/22134808-bja10060. [PubMed:34384048  ] 
  12. Kohn R, Vachani A, Small D, Stephens-Shields AJ, Sheu D, Madden VL, Bayes BA, Chowdhury M, Friday S, Kim J, Gould MK, Ismail MH, Creekmur B, Facktor MA, Collins C, Blessing KK, Neslund-Dudas CM, Simoff MJ, Alleman ER, Epstein LH, Horst MA, Scott ME, Volpp KG, Halpern SD, Hart JL: Comparing Smoking Cessation Interventions among Underserved Patients Referred for Lung Cancer Screening: A Pragmatic Trial Protocol. Ann Am Thorac Soc. 2021 Aug 12. doi: 10.1513/AnnalsATS.202104-499SD. [PubMed:34384042  ] 
  13. Scaranelo AM: What's Hot in Breast MRI. Can Assoc Radiol J. 2021 Aug 12:8465371211030944. doi: 10.1177/08465371211030944. [PubMed:34384041  ]