Np mrd loader

Showing NP-Card for Pardinol H (NP0018070)

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Record Information
Version1.0
Created at2021-01-06 02:40:27 UTC
Updated at2021-07-15 17:27:13 UTC
NP-MRD IDNP0018070
Secondary Accession NumbersNone
Natural Product Identification
Common NamePardinol H
Provided ByNPAtlasNPAtlas Logo
Description Pardinol H is found in Tricholoma pardinum. It was first documented in 2018 (PMID: 29758519). Based on a literature review a significant number of articles have been published on Pardinol H (PMID: 34607362) (PMID: 34607337) (PMID: 34607389) (PMID: 34607240).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0018070 (Pardinol H)


  Mrv1652307042107393D          

133138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0018070 (Pardinol H)

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
   12.3889   -0.0320    4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0018070 (Pardinol H)


  Mrv1652307042107393D          

133138  0  0  0  0            999 V2000
   12.3889   -0.0320    4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1368   -0.1082    2.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454   -0.2953    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971   -0.3594    3.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   -0.3910    0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9654   -0.5344    0.7089 N   0  0  2  0  0  0  0  0  0  0  0  0
    7.6831   -0.6743    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.1670   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -0.2393    1.6220 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3429   -0.8485    1.3921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4681   -2.3478    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -0.5799    2.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.2731    0.2437 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2964   -0.9874    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -2.2499    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.3698   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6005   -1.7477   -2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7008    2.1355    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647    2.2887    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    3.0278    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5189    1.3964   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    1.2850   -3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0267    0.4634   -3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.1577   -3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0018070

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([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])(O[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(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/C48H71NO13/c1-26(50)60-39(27-14-12-11-13-15-27)38(42(56)59-10)49-36(53)24-45(6,58)25-37(54)62-40-32(51)23-46(7)31-22-34(52)48(9)29(28-16-19-35(44(4,5)57)61-41(28)55)20-21-47(48,8)30(31)17-18-33(46)43(40,2)3/h11-15,28-29,32-35,38-41,51-52,55,57-58H,16-25H2,1-10H3,(H,49,53)/t28-,29-,32-,33+,34+,35-,38+,39+,40+,41-,45-,46-,47+,48+/m1/s1

> <INCHI_KEY>
BWIBDGJEUAZWEY-NUGBORNOSA-N

> <FORMULA>
C48H71NO13

> <MOLECULAR_WEIGHT>
870.09

> <EXACT_MASS>
869.49254135

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
97.45906063092173

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

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.2889836206666674

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32544673010581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.668840898820216

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2906209314267235

> <JCHEM_POLAR_SURFACE_AREA>
218.37999999999994

> <JCHEM_REFRACTIVITY>
226.88599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-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 NP0018070 (Pardinol H)

     RDKit          3D

133138  0  0  0  0  0  0  0  0999 V2000
   12.3889   -0.0320    4.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1368   -0.1082    2.6270 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7454   -0.2953    2.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9971   -0.3594    3.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3598   -0.3910    0.8742 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9654   -0.5344    0.7089 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831   -0.6743    0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0817   -1.1670   -0.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863   -0.2393    1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -0.8485    1.3921 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4681   -2.3478    1.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -0.5799    2.5989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -0.2731    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2964   -0.9874    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -2.2499    0.0968 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.3698   -0.1868 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8991   -1.1709   -0.3616 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1575   -0.9999    0.9444 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7560   -1.8346    1.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8996   -0.4698   -0.1909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6743    0.9650    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -0.6606   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9722   -0.8699   -1.4513 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9502   -0.0346   -2.5931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081   -0.8329   -1.5116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1912   -0.7721   -1.5845 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6999    0.6024   -2.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6005   -1.7477   -2.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -1.4130   -1.3649 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.1181   -1.3453   -2.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.8274    0.9122    0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1845    1.0691    0.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7008    2.1355    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1647    2.2887    1.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    3.0278    1.5588 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5667    0.7599   -1.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5189    1.3964   -1.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1962    1.2850   -3.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0267    0.4634   -3.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.1577   -3.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3975   -0.0593   -2.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1088   -0.9979    4.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4454    0.1167    4.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7144    0.7164    4.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0136   -1.1526    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930   -0.9469   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    0.8436    1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1015   -0.5945    2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3456   -2.5910    2.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -2.8490    1.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0018070 (Pardinol H)

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      12.389  -0.032   4.043  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.137  -0.108   2.627  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.745  -0.295   2.292  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.997  -0.359   3.277  0.00  0.00           O+0
HETATM    5  C   UNK     0      10.360  -0.391   0.874  0.00  0.00           C+0
HETATM    6  N   UNK     0       8.965  -0.534   0.709  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.683  -0.674   0.539  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.082  -1.167  -0.477  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.686  -0.239   1.622  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.343  -0.849   1.392  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.468  -2.348   1.404  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.585  -0.580   2.599  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.599  -0.273   0.244  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.296  -0.987   0.046  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.301  -2.250   0.097  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.087  -0.370  -0.187  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.899  -1.171  -0.362  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.158  -1.000   0.944  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.756  -1.835   1.888  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.296  -1.385   0.854  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.900  -0.470  -0.191  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.674   0.965   0.226  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.381  -0.661  -0.278  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.972  -0.870  -1.451  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.354  -0.596  -2.771  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.950  -0.035  -2.593  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.308  -0.833  -1.512  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.191  -0.772  -1.585  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.700   0.602  -2.022  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.601  -1.748  -2.698  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.348  -1.413  -1.365  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.261  -2.815  -0.829  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.118  -1.345  -2.616  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.512  -0.997  -2.214  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.533  -0.906  -0.681  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.562   0.124  -0.284  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.885  -0.150  -1.010  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.069   0.431  -0.335  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.833   1.353   0.796  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.088   2.810   0.504  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.030   3.447  -0.363  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.084   3.590   1.816  0.00  0.00           C+0
HETATM   43  O   UNK     0     -12.307   3.011  -0.135  0.00  0.00           O+0
HETATM   44  O   UNK     0      -9.621   1.258   1.436  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.967   0.052   1.174  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.830  -1.038   1.391  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.110  -0.482  -0.426  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.876   0.942  -0.850  0.00  0.00           C+0
HETATM   49  C   UNK     0      -5.587  -0.663   0.939  0.00  0.00           C+0
HETATM   50  O   UNK     0      -6.091  -1.790   1.592  0.00  0.00           O+0
HETATM   51  C   UNK     0      -4.100  -0.591   1.002  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.827   0.912   0.181  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.184   1.069   0.438  0.00  0.00           O+0
HETATM   54  C   UNK     0      12.701   2.135   1.130  0.00  0.00           C+0
HETATM   55  C   UNK     0      14.165   2.289   1.403  0.00  0.00           C+0
HETATM   56  O   UNK     0      11.923   3.028   1.559  0.00  0.00           O+0
HETATM   57  C   UNK     0      10.567   0.760  -1.291  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.519   1.396  -1.859  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.196   1.285  -3.204  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.027   0.463  -3.967  0.00  0.00           C+0
HETATM   61  C   UNK     0      11.059  -0.158  -3.391  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.398  -0.059  -2.050  0.00  0.00           C+0
HETATM   63  H   UNK     0      12.109  -0.998   4.550  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.445   0.117   4.246  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.714   0.716   4.468  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.014  -1.153   0.379  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.193  -0.947  -0.603  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.609   0.844   1.622  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.101  -0.595   2.609  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.686  -2.796   0.436  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.346  -2.591   2.079  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.598  -2.849   1.924  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.235  -0.674   3.335  0.00  0.00           H+0
HETATM   74  H   UNK     0       5.143  -0.143  -0.696  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.292   0.767   0.545  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.234  -2.251  -0.362  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.255   0.022   1.345  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.851  -1.409   2.753  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.744  -1.303   1.841  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.348  -2.410   0.436  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.663   1.332   0.048  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.444   1.624  -0.152  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.800   0.956   1.353  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.890   0.130  -3.382  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.289  -1.590  -3.292  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.362  -0.147  -3.526  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.121   1.044  -2.336  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.584  -1.906  -1.702  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.370   0.533  -2.904  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.346   1.073  -1.222  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.106   1.276  -2.291  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.451  -2.357  -2.403  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.207  -2.422  -2.996  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.906  -1.201  -3.627  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.941  -3.471  -1.679  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.423  -2.908  -0.075  0.00  0.00           H+0
HETATM   97  H   UNK     0      -6.207  -3.237  -0.486  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.729  -0.679  -3.414  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.168  -2.395  -3.050  0.00  0.00           H+0
HETATM  100  H   UNK     0      -7.785  -0.057  -2.692  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.253  -1.747  -2.482  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.718  -1.871  -0.235  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.282   1.159  -0.513  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.977  -1.273  -1.039  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.843   0.163  -2.057  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.765  -0.405  -0.008  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.727   0.998  -1.071  0.00  0.00           H+0
HETATM  108  H   UNK     0     -11.595   1.095   1.596  0.00  0.00           H+0
HETATM  109  H   UNK     0     -10.072   3.114  -1.411  0.00  0.00           H+0
HETATM  110  H   UNK     0      -9.018   3.360   0.087  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.263   4.545  -0.367  0.00  0.00           H+0
HETATM  112  H   UNK     0     -12.111   3.676   2.244  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.569   4.564   1.722  0.00  0.00           H+0
HETATM  114  H   UNK     0     -10.480   2.981   2.546  0.00  0.00           H+0
HETATM  115  H   UNK     0     -12.255   3.858  -0.647  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.168  -0.053   1.892  0.00  0.00           H+0
HETATM  117  H   UNK     0      -9.483  -1.794   0.863  0.00  0.00           H+0
HETATM  118  H   UNK     0      -6.446   1.198  -1.785  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.301   1.602  -0.052  0.00  0.00           H+0
HETATM  120  H   UNK     0      -4.825   1.220  -0.933  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.946   0.225   1.548  0.00  0.00           H+0
HETATM  122  H   UNK     0      -5.998  -1.734   2.575  0.00  0.00           H+0
HETATM  123  H   UNK     0      -3.760  -1.383   1.701  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.761   0.376   1.488  0.00  0.00           H+0
HETATM  125  H   UNK     0      10.240   1.722   0.593  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.551   1.244   1.470  0.00  0.00           H+0
HETATM  127  H   UNK     0      14.672   2.835   0.582  0.00  0.00           H+0
HETATM  128  H   UNK     0      14.248   2.794   2.372  0.00  0.00           H+0
HETATM  129  H   UNK     0       8.844   2.056  -1.301  0.00  0.00           H+0
HETATM  130  H   UNK     0       8.358   1.797  -3.634  0.00  0.00           H+0
HETATM  131  H   UNK     0       9.760   0.382  -5.030  0.00  0.00           H+0
HETATM  132  H   UNK     0      11.693  -0.795  -3.996  0.00  0.00           H+0
HETATM  133  H   UNK     0      12.214  -0.540  -1.565  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   52   66                                             
CONECT    6    5    7   67                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   68   69                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   70   71   72                                             
CONECT   12   10   73                                                       
CONECT   13   10   14   74   75                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   28   76                                             
CONECT   18   17   19   20   77                                             
CONECT   19   18   78                                                       
CONECT   20   18   21   79   80                                             
CONECT   21   20   22   23   27                                             
CONECT   22   21   81   82   83                                             
CONECT   23   21   24   51                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26   84   85                                             
CONECT   26   25   27   86   87                                             
CONECT   27   26   28   21   88                                             
CONECT   28   27   29   30   17                                             
CONECT   29   28   89   90   91                                             
CONECT   30   28   92   93   94                                             
CONECT   31   24   32   33   47                                             
CONECT   32   31   95   96   97                                             
CONECT   33   31   34   98   99                                             
CONECT   34   33   35  100  101                                             
CONECT   35   34   36   47  102                                             
CONECT   36   35   37   45  103                                             
CONECT   37   36   38  104  105                                             
CONECT   38   37   39  106  107                                             
CONECT   39   38   40   44  108                                             
CONECT   40   39   41   42   43                                             
CONECT   41   40  109  110  111                                             
CONECT   42   40  112  113  114                                             
CONECT   43   40  115                                                       
CONECT   44   39   45                                                       
CONECT   45   44   46   36  116                                             
CONECT   46   45  117                                                       
CONECT   47   35   48   49   31                                             
CONECT   48   47  118  119  120                                             
CONECT   49   47   50   51  121                                             
CONECT   50   49  122                                                       
CONECT   51   49   23  123  124                                             
CONECT   52    5   53   57  125                                             
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54  126  127  128                                             
CONECT   56   54                                                            
CONECT   57   52   58   62                                                  
CONECT   58   57   59  129                                                  
CONECT   59   58   60  130                                                  
CONECT   60   59   61  131                                                  
CONECT   61   60   62  132                                                  
CONECT   62   61   57  133                                                  
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    5                                                            
CONECT   67    6                                                            
CONECT   68    9                                                            
CONECT   69    9                                                            
CONECT   70   11                                                            
CONECT   71   11                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   19                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   22                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   30                                                            
CONECT   95   32                                                            
CONECT   96   32                                                            
CONECT   97   32                                                            
CONECT   98   33                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   38                                                            
CONECT  107   38                                                            
CONECT  108   39                                                            
CONECT  109   41                                                            
CONECT  110   41                                                            
CONECT  111   41                                                            
CONECT  112   42                                                            
CONECT  113   42                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   50                                                            
CONECT  123   51                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   55                                                            
CONECT  127   55                                                            
CONECT  128   55                                                            
CONECT  129   58                                                            
CONECT  130   59                                                            
CONECT  131   60                                                            
CONECT  132   61                                                            
CONECT  133   62                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  276    0
END
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3D PDB for NP0018070 (Pardinol H)

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SMILES for NP0018070 (Pardinol H)
[H]O[C@]1([H])O[C@]([H])(C([H])([H])C([H])([H])[C@]1([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])(O[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(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 NP0018070 (Pardinol H)
InChI=1S/C48H71NO13/c1-26(50)60-39(27-14-12-11-13-15-27)38(42(56)59-10)49-36(53)24-45(6,58)25-37(54)62-40-32(51)23-46(7)31-22-34(52)48(9)29(28-16-19-35(44(4,5)57)61-41(28)55)20-21-47(48,8)30(31)17-18-33(46)43(40,2)3/h11-15,28-29,32-35,38-41,51-52,55,57-58H,16-25H2,1-10H3,(H,49,53)/t28-,29-,32-,33+,34+,35-,38+,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)-4,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-5-yl]oxy}-3-hydroxy-3-methyl-5-oxopentanimidateGenerator
Chemical FormulaC48H71NO13
Average Mass870.0900 Da
Monoisotopic Mass869.49254 Da
IUPAC Name(2S,4R,5R,7R,11S,14R,15R,16S)-4,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-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)-4,16-dihydroxy-14-[(2R,3R,6R)-2-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-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]1[C@H](O)C[C@@]2(C)[C@@H](CCC3=C2C[C@H](O)[C@]2(C)[C@H](CC[C@@]32C)[C@H]2CC[C@@H](O[C@H]2O)C(C)(C)O)C1(C)C)[C@@H](OC(C)=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C48H71NO13/c1-26(50)60-39(27-14-12-11-13-15-27)38(42(56)59-10)49-36(53)24-45(6,58)25-37(54)62-40-32(51)23-46(7)31-22-34(52)48(9)29(28-16-19-35(44(4,5)57)61-41(28)55)20-21-47(48,8)30(31)17-18-33(46)43(40,2)3/h11-15,28-29,32-35,38-41,51-52,55,57-58H,16-25H2,1-10H3,(H,49,53)/t28-,29-,32-,33+,34+,35-,38+,39+,40+,41-,45-,46-,47+,48+/m1/s1
InChI KeyBWIBDGJEUAZWEY-NUGBORNOSA-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
logP3.99ALOGPS
logP3.29ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area218.38 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity226.89 m³·mol⁻¹ChemAxon
Polarizability97.46 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA023751  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78442412  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139591003  
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. Lu H, Gallinaro JV, Normann C, Rotter S, Yalcin I: Time Course of Homeostatic Structural Plasticity in Response to Optogenetic Stimulation in Mouse Anterior Cingulate Cortex. Cereb Cortex. 2021 Oct 5. pii: 6380067. doi: 10.1093/cercor/bhab281. [PubMed:34607362  ] 
  3. Wang J, Cao S, Yang L, Zhang Y, Xing K, Lu X, Xu J: Metastable marcasite NiSe2 nanodendrites on carbon fiber clothes to suppress polysulfide shuttling for high-performance lithium-sulfur batteries. Nanoscale. 2021 Oct 4. doi: 10.1039/d1nr04879a. [PubMed:34607337  ] 
  4. Shan M, Meng F, Zhou L, Lu F, Bie X, Zhao H, Lu Z: Surfactin inhibits the growth of Propionibacterium acnes by destroying the cell wall and membrane. Lett Appl Microbiol. 2021 Oct 4. doi: 10.1111/lam.13576. [PubMed:34607389  ] 
  5. Babji S, Sindhu KN, Selvarajan S, Ramani S, Venugopal S, Khakha SA, Hemavathy P, Ganesan SK, Giri S, Reju S, Gopalakrishnan K, Ninan B, Iturriza-Gomara M, Srikanth P, Kang G: Persistence of G10P[11] neonatal rotavirus infections in southern India. J Clin Virol. 2021 Sep 28;144:104989. doi: 10.1016/j.jcv.2021.104989. [PubMed:34607240  ]