NP-MRD: Showing NP-Card for Microdiplane (NP0013634)

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Record Information

Version

2.0

Created at

2021-01-05 22:56:46 UTC

Updated at

2021-07-15 17:15:00 UTC

NP-MRD ID

NP0013634

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microdiplane

Provided By

NPAtlas

Description

Microdiplane is found in Microdiplodia sp. Microdiplane was first documented in 2015 (PMID: 25559395). Based on a literature review very few articles have been published on Microdiplane.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106583D          

121124  0  0  0  0            999 V2000
   13.3830    1.0341   -2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    1.5760   -1.5315 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4245    2.1342   -1.7365 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4357    1.1338   -2.2511 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3232   -0.0248   -1.2794 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3478   -1.0592   -1.6787 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9388   -0.7042   -1.8957 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1193   -0.1426   -0.8076 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.7088    1.1053    3.2080 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2488    1.2120    2.8701 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7558   -0.1130    2.3762 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -9.8078   -1.0896   -1.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042106583D          

121124  0  0  0  0            999 V2000
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    7.6211    0.6433    2.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3125   -0.3204    1.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    2.0594    3.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6578   -0.1965   -3.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1371   -2.1746   -0.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.6634   -0.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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 43120  1  0  0  0  0
 43121  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013634

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@@]3([H])[C@]4([H])C([H])([H])C([H])([H])[C@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]23[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3/t33-,34-,35-,36+,37+,38-,39+,40+,41+,42-/m1/s1

> <INCHI_KEY>
CHSUSALJIGYQFO-CQDGVTQCSA-N

> <FORMULA>
C42H78O

> <MOLECULAR_WEIGHT>
599.085

> <EXACT_MASS>
598.605267132

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
80.57302022565108

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
14.218199776666667

> <ALOGPS_LOGS>
-7.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.14453612891027

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
188.9499

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.90e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   13.3830    1.0341   -2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    1.5760   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4245    2.1342   -1.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4357    1.1338   -2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232   -0.0248   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   -1.0592   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -0.7042   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -0.1426   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711    1.1785   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5391    1.6376    0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539    0.7162    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.1053    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2488    1.2120    2.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558   -0.1130    2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -0.1028    2.0740 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9305   -1.3146    1.6114 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9850   -1.9941    2.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8842   -0.8808    1.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0138    0.1879    2.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4913   -0.4866   -1.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.2178   -1.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6366    0.1041   -0.0996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2477   -1.1357    0.5955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2093   -1.7052    1.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629   -1.5399    1.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9244   -0.1318    0.7950 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6576    0.8509    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5695    1.5543   -0.7555 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2928    0.1311    0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4849    0.0234    0.9943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7459   -1.3253    1.5924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6436    0.8530    0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4627    0.9962   -0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3076    0.0671   -1.1707 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.0239    0.8935   -2.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8078   -1.0896   -1.9320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0733   -2.1871   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0108   -0.6652   -3.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.1902    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7912    0.1581   -3.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4977    1.8119   -3.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4282    0.6816   -2.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4775    2.3804   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7405    0.7833   -0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4391    3.0538   -2.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0391    2.4991   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4417    1.6102   -2.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7269    0.7402   -3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3557   -0.5722   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      13.383   1.034  -2.803  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.790   1.576  -1.532  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.425   2.134  -1.736  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.436   1.134  -2.251  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.323  -0.025  -1.279  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.348  -1.059  -1.679  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.939  -0.704  -1.896  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.119  -0.143  -0.808  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.471   1.179  -0.245  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.539   1.638   0.884  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.554   0.716   2.054  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.709   1.105   3.208  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.249   1.212   2.870  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.756  -0.113   2.376  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.401  -0.103   2.074  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.931  -1.315   1.611  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.985  -1.994   2.550  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.360  -2.128   1.887  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.884  -0.881   1.260  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.014   0.188   2.311  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.091  -0.396   0.209  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.491  -0.487  -1.172  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.785   0.218  -1.381  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.637   0.104  -0.100  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.248  -1.136   0.596  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.209  -1.705   1.551  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.663  -1.540   1.166  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.924  -0.132   0.795  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.658   0.851   1.900  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.075   0.163  -0.425  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.569   1.554  -0.756  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.048   1.504  -0.428  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.293   0.131   0.172  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.485   0.023   0.994  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.746  -1.325   1.592  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.644   0.853   0.694  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.463   0.996  -0.449  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.308   0.067  -1.171  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.024   0.894  -2.342  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.808  -1.090  -1.932  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.073  -2.187  -1.304  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.011  -0.665  -3.173  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.378  -1.190   0.234  0.00  0.00           C+0
HETATM   44  H   UNK     0      12.791   0.158  -3.194  0.00  0.00           H+0
HETATM   45  H   UNK     0      13.498   1.812  -3.579  0.00  0.00           H+0
HETATM   46  H   UNK     0      14.428   0.682  -2.551  0.00  0.00           H+0
HETATM   47  H   UNK     0      13.477   2.380  -1.166  0.00  0.00           H+0
HETATM   48  H   UNK     0      12.741   0.783  -0.769  0.00  0.00           H+0
HETATM   49  H   UNK     0      11.439   3.054  -2.391  0.00  0.00           H+0
HETATM   50  H   UNK     0      11.039   2.499  -0.755  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.442   1.610  -2.333  0.00  0.00           H+0
HETATM   52  H   UNK     0      10.727   0.740  -3.259  0.00  0.00           H+0
HETATM   53  H   UNK     0      11.356  -0.572  -1.383  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.322   0.236  -0.230  0.00  0.00           H+0
HETATM   55  H   UNK     0       9.715  -1.524  -2.656  0.00  0.00           H+0
HETATM   56  H   UNK     0       9.465  -1.938  -0.966  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.430  -1.645  -2.304  0.00  0.00           H+0
HETATM   58  H   UNK     0       7.909  -0.015  -2.806  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.032  -0.935   0.006  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.051  -0.088  -1.200  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.477   1.296   0.174  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.357   1.971  -1.032  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.874   2.661   1.137  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.527   1.753   0.440  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.621   0.643   2.425  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.313  -0.320   1.735  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.110   2.059   3.634  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.811   0.304   3.978  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.666   1.595   3.735  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.161   1.996   2.066  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.039  -0.885   3.114  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.298  -0.348   1.437  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.840  -1.986   1.563  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.310  -3.068   2.733  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.913  -1.509   3.548  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.276  -2.925   1.091  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.100  -2.543   2.624  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.926   1.223   1.867  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.166   0.125   3.059  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.944   0.194   2.873  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.329   0.659   0.415  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.492  -1.567  -1.452  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.237  -0.013  -1.904  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.591   1.283  -1.631  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.349  -0.272  -2.228  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.353   1.042   0.461  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.011  -1.913  -0.196  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.074  -1.438   2.619  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.058  -2.832   1.554  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.967  -2.209   0.359  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.224  -1.785   2.106  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.719   1.382   1.798  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.444   1.626   2.009  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.630   0.283   2.853  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.375  -0.551  -1.229  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.030   2.330  -0.193  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.372   1.723  -1.831  0.00  0.00           H+0
HETATM   98  H   UNK     0      -6.247   2.330   0.277  0.00  0.00           H+0
HETATM   99  H   UNK     0      -6.584   1.556  -1.375  0.00  0.00           H+0
HETATM  100  H   UNK     0      -6.307  -0.557  -0.725  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.113   0.566   1.994  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.248  -2.095   0.992  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.397  -1.457   2.642  0.00  0.00           H+0
HETATM  104  H   UNK     0      -8.840  -1.592   1.534  0.00  0.00           H+0
HETATM  105  H   UNK     0      -9.344   0.706   1.605  0.00  0.00           H+0
HETATM  106  H   UNK     0      -8.289   1.936   0.956  0.00  0.00           H+0
HETATM  107  H   UNK     0     -10.220   1.848  -0.130  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.967   1.643  -1.287  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.236  -0.205  -0.568  0.00  0.00           H+0
HETATM  110  H   UNK     0     -11.637   0.195  -2.898  0.00  0.00           H+0
HETATM  111  H   UNK     0     -10.257   1.449  -2.882  0.00  0.00           H+0
HETATM  112  H   UNK     0     -11.666   1.610  -1.803  0.00  0.00           H+0
HETATM  113  H   UNK     0     -10.742  -1.570  -2.412  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.986  -2.070  -1.218  0.00  0.00           H+0
HETATM  115  H   UNK     0      -9.159  -3.078  -2.031  0.00  0.00           H+0
HETATM  116  H   UNK     0      -9.569  -2.621  -0.393  0.00  0.00           H+0
HETATM  117  H   UNK     0      -8.669  -1.637  -3.631  0.00  0.00           H+0
HETATM  118  H   UNK     0      -9.658  -0.197  -3.926  0.00  0.00           H+0
HETATM  119  H   UNK     0      -8.125  -0.103  -2.880  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.137  -2.175  -0.232  0.00  0.00           H+0
HETATM  121  H   UNK     0       2.072  -0.663  -0.454  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   47   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    6    8   57   58                                             
CONECT    8    7    9   59   60                                             
CONECT    9    8   10   61   62                                             
CONECT   10    9   11   63   64                                             
CONECT   11   10   12   65   66                                             
CONECT   12   11   13   67   68                                             
CONECT   13   12   14   69   70                                             
CONECT   14   13   15   71   72                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   43   73                                             
CONECT   17   16   18   74   75                                             
CONECT   18   17   19   76   77                                             
CONECT   19   18   20   21   25                                             
CONECT   20   19   78   79   80                                             
CONECT   21   19   22   43   81                                             
CONECT   22   21   23   82   83                                             
CONECT   23   22   24   84   85                                             
CONECT   24   23   25   30   86                                             
CONECT   25   24   26   19   87                                             
CONECT   26   25   27   88   89                                             
CONECT   27   26   28   90   91                                             
CONECT   28   27   29   30   33                                             
CONECT   29   28   92   93   94                                             
CONECT   30   28   31   24   95                                             
CONECT   31   30   32   96   97                                             
CONECT   32   31   33   98   99                                             
CONECT   33   32   34   28  100                                             
CONECT   34   33   35   36  101                                             
CONECT   35   34  102  103  104                                             
CONECT   36   34   37  105  106                                             
CONECT   37   36   38  107  108                                             
CONECT   38   37   39   40  109                                             
CONECT   39   38  110  111  112                                             
CONECT   40   38   41   42  113                                             
CONECT   41   40  114  115  116                                             
CONECT   42   40  117  118  119                                             
CONECT   43   21   16  120  121                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    2                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   10                                                            
CONECT   64   10                                                            
CONECT   65   11                                                            
CONECT   66   11                                                            
CONECT   67   12                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   13                                                            
CONECT   71   14                                                            
CONECT   72   14                                                            
CONECT   73   16                                                            
CONECT   74   17                                                            
CONECT   75   17                                                            
CONECT   76   18                                                            
CONECT   77   18                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   20                                                            
CONECT   81   21                                                            
CONECT   82   22                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   23                                                            
CONECT   86   24                                                            
CONECT   87   25                                                            
CONECT   88   26                                                            
CONECT   89   26                                                            
CONECT   90   27                                                            
CONECT   91   27                                                            
CONECT   92   29                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   31                                                            
CONECT   97   31                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   33                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   36                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   39                                                            
CONECT  112   39                                                            
CONECT  113   40                                                            
CONECT  114   41                                                            
CONECT  115   41                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   42                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  248    0
END

RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   13.3830    1.0341   -2.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902    1.5760   -1.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4357    1.1338   -2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3232   -0.0248   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3478   -1.0592   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9388   -0.7042   -1.8957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1193   -0.1426   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5539    0.7162    2.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7088    1.1053    3.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7558   -0.1130    2.3762 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

C₄₂H₇₈O

Average Mass

599.0850 Da

Monoisotopic Mass

598.60527 Da

IUPAC Name

(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

Traditional Name

(1S,2S,5S,7R,10R,11S,14R,15R)-14-[(5R)-5,6-dimethylheptan-2-yl]-2,15-dimethyl-5-(tetradecyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCO[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](C)C(C)C)[C@@]4(C)CC[C@H]23)C1

InChI Identifier

InChI=1S/C42H78O/c1-8-9-10-11-12-13-14-15-16-17-18-19-30-43-36-26-28-41(6)35(31-36)22-23-37-39-25-24-38(42(39,7)29-27-40(37)41)34(5)21-20-33(4)32(2)3/h32-40H,8-31H2,1-7H3/t33-,34-,35?,36+,37+,38-,39+,40+,41+,42-/m1/s1

InChI Key

CHSUSALJIGYQFO-CQDGVTQCSA-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
Microdiplodia sp.	NPAtlas	25559395

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	9.83	ALOGPS
logP	14.22	ChemAxon
logS	-7.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	188.95 m³·mol⁻¹	ChemAxon
Polarizability	80.57 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010797

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437547

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hussain H, Krohn K, Al-Harrasi A, Kouam SF, Abbas G, Raees MA, Dzeha T, Ullah R, Zahoor A, Shah A, Badshah A, Khan A, Ali I, Schulz B: Microdiplanol and microdiplane: a new m-anisaldehyde and a new 24-methylcholestanol derivative from the endophytic fungus Microdiplodia sp. J Asian Nat Prod Res. 2015;17(7):733-7. doi: 10.1080/10286020.2014.989221. Epub 2015 Jan 6. [PubMed:25559395 ]

Showing NP-Card for Microdiplane (NP0013634)

MOL for NP0013634 (Microdiplane)

3D MOL for NP0013634 (Microdiplane)

3D SDF for NP0013634 (Microdiplane)

3D-SDF for NP0013634 (Microdiplane)

PDB for NP0013634 (Microdiplane)

3D PDB for NP0013634 (Microdiplane)

SMILES for NP0013634 (Microdiplane)

INCHI for NP0013634 (Microdiplane)

Structure for NP0013634 (Microdiplane)

3D Structure for NP0013634 (Microdiplane)