NP-MRD: Showing NP-Card for Penicipyrrodiether A (NP0018801)

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Record Information

Version

2.0

Created at

2021-01-06 04:23:55 UTC

Updated at

2021-07-15 17:29:12 UTC

NP-MRD ID

NP0018801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Penicipyrrodiether A

Provided By

NPAtlas

Description

Penicipyrrodiether A is found in Penicillium. Penicipyrrodiether A was first documented in 2018 (PMID: 30288977).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107423D          

105113  0  0  0  0            999 V2000
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M  END

     RDKit          3D

105113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107423D          

105113  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0018801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C1=C2/C(=O)N([H])[C@@]3(O[C@]4(O[H])[C@@]([H])(C(=O)C(=C5[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]45O[H])C([H])([H])[H])C([H])([H])[H])[C@]23[H])C([H])([H])C2=C([H])C(O[C@@]3([H])[C@@]4([H])[C@@]([H])(C(=C([H])[C@@](C([H])=C([H])[H])(C([H])([H])[H])[C@]14[H])C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]31[H])=C([H])C([H])=C2[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H53NO8/c1-10-39(8)17-21(4)29-27-33(39)36(46)28-32-34-35(45)23(6)31-22(5)24(7)51-42(31,48)43(34,49)52-41(32,44-38(28)47)18-25-12-11-13-26(15-25)50-37(27)30-20(3)14-19(2)16-40(29,30)9/h10-13,15,17,19-20,22,24,27,29-30,32-34,37,46,48-49H,1,14,16,18H2,2-9H3,(H,44,47)/b36-28-/t19-,20+,22-,24-,27+,29-,30+,32+,33+,34-,37+,39+,40+,41-,42-,43-/m1/s1

> <INCHI_KEY>
OKCSFSJTCWBHDS-DHDMFRIKSA-N

> <FORMULA>
C43H53NO8

> <MOLECULAR_WEIGHT>
711.896

> <EXACT_MASS>
711.377117671

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
78.70552309950959

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,10R,11S,13R,15S,16S,19S,23R,24R,28S,29R,31R,32R,36S)-19-ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.1^{3,7}.1^{9,16}.0^{1,23}.0^{10,15}.0^{24,32}.0^{27,31}.0^{20,36}]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
6.08255798966667

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.354489918065081

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.319819057628255

> <JCHEM_PKA_STRONGEST_BASIC>
-0.37290075762824226

> <JCHEM_POLAR_SURFACE_AREA>
134.55

> <JCHEM_REFRACTIVITY>
196.9290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9S,10R,11S,13R,15S,16S,19S,23R,24R,28S,29R,31R,32R,36S)-19-ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.1^{3,7}.1^{9,16}.0^{1,23}.0^{10,15}.0^{24,32}.0^{27,31}.0^{20,36}]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105113  0  0  0  0  0  0  0  0999 V2000
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    6.8111   -0.2189    0.6561 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1277   -1.2740    1.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.7211   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.0078   -0.4178 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7136    1.2639   -1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2683   -0.0201    1.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    3.2355    3.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0652    4.2966    4.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 23 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  6
 39 41  1  0
 41 42  1  1
 41 43  1  0
 10 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 50 51  1  0
 51 52  1  6
 26  3  1  0
 41 28  1  0
 51 44  1  0
 51  8  1  0
 26  9  1  0
 39 33  1  0
 17 12  1  0
 27 19  1  0
 19 43  1  6
  1 53  1  0
  1 54  1  0
  2 55  1  0
  4 56  1  0
  4 57  1  0
  4 58  1  0
  5 59  1  0
  7 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  1
  9 64  1  6
 10 65  1  1
 13 66  1  0
 14 67  1  0
 15 68  1  0
 17 69  1  0
 18 70  1  0
 18 71  1  0
 20 72  1  0
 25 73  1  0
 26 74  1  6
 27 75  1  6
 28 76  1  1
 32 77  1  0
 32 78  1  0
 32 79  1  0
 34 80  1  6
 35 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  6
 37 85  1  0
 37 86  1  0
 37 87  1  0
 40 88  1  0
 42 89  1  0
 44 90  1  1
 45 91  1  6
 46 92  1  0
 46 93  1  0
 46 94  1  0
 47 95  1  0
 47 96  1  0
 48 97  1  6
 49 98  1  0
 49 99  1  0
 49100  1  0
 50101  1  0
 50102  1  0
 52103  1  0
 52104  1  0
 52105  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       1.497   1.225  -3.448  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.590   0.696  -2.645  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.709  -0.584  -1.913  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.339  -1.626  -2.320  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.933  -1.149  -2.592  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.098  -1.231  -2.045  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.255  -1.821  -2.832  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.355  -0.789  -0.715  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.251   0.196  -0.281  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.733   0.587   1.042  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.553   1.971   1.384  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.303   2.579   1.621  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.251   3.190   2.870  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.120   3.816   3.341  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.960   3.786   2.481  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.926   3.180   1.228  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.224   2.571   0.765  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.307   3.030   0.655  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.742   1.570   0.924  0.00  0.00           C+0
HETATM   20  N   UNK     0      -2.527   1.217   2.286  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.377   0.425   2.391  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.779   0.078   3.480  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.962   0.048   1.005  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.061  -0.691   0.632  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.259  -1.814   1.556  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.925  -0.555  -0.447  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.874   0.612   0.130  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.970  -0.433  -0.220  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.396  -0.324  -1.634  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.860   0.388  -2.472  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.563  -1.167  -1.972  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.655  -1.851  -3.299  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.500  -1.262  -1.087  0.00  0.00           C+0
HETATM   34  C   UNK     0      -6.806  -2.006  -1.056  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.867  -1.295  -1.832  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.121  -2.001   0.409  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.396  -3.424   0.838  0.00  0.00           C+0
HETATM   38  O   UNK     0      -6.070  -1.422   1.109  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.465  -0.528   0.198  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.404   0.551   0.151  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.140  -0.034   0.666  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.970  -0.385   1.992  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.013   1.365   0.486  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.213   0.267   1.061  0.00  0.00           C+0
HETATM   45  C   UNK     0       5.067   1.291   1.681  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.881   1.178   3.201  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.488   1.087   1.284  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.811  -0.219   0.656  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.128  -1.274   1.718  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.861  -0.721  -0.379  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.561   0.008  -0.418  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.714   1.264  -1.189  0.00  0.00           C+0
HETATM   53  H   UNK     0       2.424   0.690  -3.601  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.311   2.158  -3.930  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.311   1.263  -2.534  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.918  -1.254  -3.178  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.137  -2.594  -2.630  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.908  -1.867  -1.417  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.833  -1.518  -3.633  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.821  -0.960  -3.245  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.859  -2.502  -2.235  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.827  -2.325  -3.748  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.284  -1.607   0.043  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.296   0.995  -1.054  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.268  -0.020   1.820  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.107   3.236   3.570  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.065   4.297   4.301  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.862   4.294   2.872  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.339   2.195  -0.304  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.562   3.276  -0.331  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.004   3.599   1.303  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.167   1.531   3.065  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.603  -1.632   2.463  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.384  -1.680  -0.410  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.690   1.070  -0.807  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.686  -1.434   0.036  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.443  -2.927  -3.228  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.902  -1.409  -3.983  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.654  -1.630  -3.754  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.692  -3.033  -1.475  0.00  0.00           H+0
HETATM   81  H   UNK     0      -8.271  -1.907  -2.677  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.524  -0.298  -2.178  0.00  0.00           H+0
HETATM   83  H   UNK     0      -8.735  -1.098  -1.161  0.00  0.00           H+0
HETATM   84  H   UNK     0      -8.048  -1.413   0.569  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.526  -3.527   1.935  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.610  -4.134   0.508  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.336  -3.736   0.318  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.162   1.168   0.914  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.869  -0.466   2.400  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.399  -0.709   1.569  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.794   2.342   1.440  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.666   0.115   3.456  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.796   1.503   3.716  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.985   1.748   3.522  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.913   1.933   0.681  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.094   1.134   2.239  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.803  -0.068   0.127  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.868  -2.301   1.331  0.00  0.00           H+0
HETATM   99  H   UNK     0       8.211  -1.322   1.950  0.00  0.00           H+0
HETATM  100  H   UNK     0       6.612  -1.051   2.674  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.618  -1.787  -0.090  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.321  -0.802  -1.392  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.262   1.250  -2.201  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.806   1.475  -1.388  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.326   2.170  -0.684  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4    5   26                                             
CONECT    4    3   56   57   58                                             
CONECT    5    3    6   59                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   60   61   62                                             
CONECT    8    6    9   51   63                                             
CONECT    9    8   10   26   64                                             
CONECT   10    9   11   44   65                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14   66                                                  
CONECT   14   13   15   67                                                  
CONECT   15   14   16   68                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   12   69                                                  
CONECT   18   16   19   70   71                                             
CONECT   19   18   20   27   43                                             
CONECT   20   19   21   72                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   73                                                       
CONECT   26   24    3    9   74                                             
CONECT   27   23   28   19   75                                             
CONECT   28   27   29   41   76                                             
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31   77   78   79                                             
CONECT   33   31   34   39                                                  
CONECT   34   33   35   36   80                                             
CONECT   35   34   81   82   83                                             
CONECT   36   34   37   38   84                                             
CONECT   37   36   85   86   87                                             
CONECT   38   36   39                                                       
CONECT   39   38   40   41   33                                             
CONECT   40   39   88                                                       
CONECT   41   39   42   43   28                                             
CONECT   42   41   89                                                       
CONECT   43   41   19                                                       
CONECT   44   10   45   51   90                                             
CONECT   45   44   46   47   91                                             
CONECT   46   45   92   93   94                                             
CONECT   47   45   48   95   96                                             
CONECT   48   47   49   50   97                                             
CONECT   49   48   98   99  100                                             
CONECT   50   48   51  101  102                                             
CONECT   51   50   52   44    8                                             
CONECT   52   51  103  104  105                                             
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    4                                                            
CONECT   59    5                                                            
CONECT   60    7                                                            
CONECT   61    7                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    9                                                            
CONECT   65   10                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   42                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   46                                                            
CONECT   94   46                                                            
CONECT   95   47                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   49                                                            
CONECT   99   49                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   52                                                            
CONECT  104   52                                                            
CONECT  105   52                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  226    0
END

RDKit          3D

105113  0  0  0  0  0  0  0  0999 V2000
    1.4968    1.2253   -3.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5902    0.6964   -2.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091   -0.5836   -1.9125 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3387   -1.6261   -2.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -1.1490   -2.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -1.2313   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2547   -1.8208   -2.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3549   -0.7890   -0.7150 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2507    0.1964   -0.2814 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7330    0.5866    1.0417 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5527    1.9713    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    2.5789    1.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    3.1902    2.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200    3.8163    3.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9600    3.7860    2.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9258    3.1800    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2235    2.5705    0.7652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066    3.0302    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.5701    0.9241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5268    1.2169    2.2863 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.4246    2.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7786    0.0775    3.4796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624    0.0484    1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.6905    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -1.8142    1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9250   -0.5546   -0.4472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8742    0.6116    0.1304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9704   -0.4332   -0.2203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3957   -0.3238   -1.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598    0.3878   -2.4724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631   -1.1670   -1.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6549   -1.8509   -3.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5002   -1.2623   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8060   -2.0064   -1.0559 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.8669   -1.2950   -1.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₅₃NO₈

Average Mass

711.8960 Da

Monoisotopic Mass

711.37712 Da

IUPAC Name

(1R,9S,10R,11S,13R,15S,16S,19S,23R,24R,28S,29R,31R,32R,36S)-19-ethenyl-21,31,32-trihydroxy-11,13,15,17,19,26,28,29-octamethyl-8,30,33-trioxa-34-azanonacyclo[20.11.2.1^{3,7}.1^{9,16}.0^{1,23}.0^{10,15}.0^{24,32}.0^{27,31}.0^{20,36}]heptatriaconta-3(37),4,6,17,21,26-hexaene-25,35-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@]2(O)C([C@@H]1C)=C(C)C(=O)[C@H]1[C@@H]3C4=C(O)[C@@H]5[C@H]6[C@H](OC7=CC=CC(C[C@@]3(NC4=O)O[C@@]21O)=C7)[C@@H]1[C@@H](C)C[C@@H](C)C[C@@]1(C)[C@@H]6C(C)=C[C@]5(C)C=C

InChI Identifier

InChI=1S/C43H53NO8/c1-10-39(8)17-21(4)29-27-33(39)36(46)28-32-34-35(45)23(6)31-22(5)24(7)51-42(31,48)43(34,49)52-41(32,44-38(28)47)18-25-12-11-13-26(15-25)50-37(27)30-20(3)14-19(2)16-40(29,30)9/h10-13,15,17,19-20,22,24,27,29-30,32-34,37,46,48-49H,1,14,16,18H2,2-9H3,(H,44,47)/b36-28+/t19-,20+,22-,24-,27+,29-,30+,32+,33+,34-,37+,39+,40+,41-,42-,43-/m1/s1

InChI Key

OKCSFSJTCWBHDS-DHDMFRIKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	30288977

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.63	ALOGPS
logP	6.08	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-0.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.55 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	196.93 m³·mol⁻¹	ChemAxon
Polarizability	78.71 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Song T, Chen M, Ge ZW, Chai W, Li XC, Zhang Z, Lian XY: Bioactive Penicipyrrodiether A, an Adduct of GKK1032 Analogue and Phenol A Derivative, from a Marine-Sourced Fungus Penicillium sp. ZZ380. J Org Chem. 2018 Nov 2;83(21):13395-13401. doi: 10.1021/acs.joc.8b02172. Epub 2018 Oct 19. [PubMed:30288977 ]

Showing NP-Card for Penicipyrrodiether A (NP0018801)

MOL for NP0018801 (Penicipyrrodiether A)

3D MOL for NP0018801 (Penicipyrrodiether A)

3D SDF for NP0018801 (Penicipyrrodiether A)

3D-SDF for NP0018801 (Penicipyrrodiether A)

PDB for NP0018801 (Penicipyrrodiether A)

3D PDB for NP0018801 (Penicipyrrodiether A)

SMILES for NP0018801 (Penicipyrrodiether A)

INCHI for NP0018801 (Penicipyrrodiether A)

Structure for NP0018801 (Penicipyrrodiether A)

3D Structure for NP0018801 (Penicipyrrodiether A)