NP-MRD: Showing NP-Card for Nemadectin alpha (NP0025606)

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Record Information

Version

2.0

Created at

2021-06-19 17:41:03 UTC

Updated at

2021-06-29 23:50:40 UTC

NP-MRD ID

NP0025606

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nemadectin alpha

Provided By

JEOL Database JEOL Logo

Description

Nemadectin alpha was first documented in 2001 (Fang, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119413D          

 96100  0  0  0  0            999 V2000
   -4.9020   -6.6232    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -5.2363    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -4.9238    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -3.5410    2.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0842   -3.2259    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -3.5816   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.4725    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -2.0283   -1.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5412   -1.6000   -1.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4249   -0.0824   -1.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.0351   -0.2108   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6180    1.2055    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0305   -2.8607    4.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.8924   -1.9249    2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5705    0.1057   -2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9704   -0.8756   -1.2871 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8075   -0.5114   -3.7817 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6106    0.5262   -4.8862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248    0.8406   -5.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.7850   -4.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2488    2.1693    3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119413D          

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 26 73  1  0  0  0  0
 34 80  1  0  0  0  0
 36 82  1  0  0  0  0
 36 83  1  0  0  0  0
 36 84  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
 39 88  1  0  0  0  0
 40 89  1  0  0  0  0
 41 90  1  1  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
 43 94  1  0  0  0  0
 43 95  1  0  0  0  0
 43 96  1  0  0  0  0
 14 57  1  0  0  0  0
 14 58  1  0  0  0  0
 14 59  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
 28 74  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025606

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@]([H])(C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3\C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8-,22-11-,24-13+,26-10+/t21-,25-,27+,28+,29-,30-,31+,32+,33+,35-,36+/m0/s1

> <INCHI_KEY>
YNFMRVVYUVPIAN-MMDUKQRMSA-N

> <FORMULA>
C36H52O8

> <MOLECULAR_WEIGHT>
612.804

> <EXACT_MASS>
612.366218634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.02131912845626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
4.763976269333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.629935196099229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550409350322589

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9336433659138894

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
171.59460000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
   -4.9020   -6.6232    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -5.2363    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -4.9238    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -3.5410    2.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0842   -3.2259    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -3.5816   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.4725    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -2.0283   -1.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5412   -1.6000   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.0824   -1.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0156    0.4286   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -0.2108   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0302    1.6357    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1175   -1.3460   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0
 27  4  1  0
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 25  2  1  0
  2  3  2  0
  3  4  1  0
 12 13  2  0
  4  5  1  0
  5  7  1  0
 13 15  1  0
  5  6  2  0
  8  7  1  0
 32 30  1  0
 37 38  1  0
 15 16  1  0
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 32 33  1  0
 33 34  1  0
 16 17  1  0
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 30 44  1  0
 38 39  1  0
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 38 40  2  0
 44 37  1  0
 40 41  1  0
 18 19  2  0
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 10 29  1  0
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 19 20  1  0
 13 14  1  0
  9  8  1  0
  2  1  1  0
 20 21  2  0
 27 28  1  6
 32 77  1  0
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 37 85  1  6
 35 81  1  1
 33 79  1  6
 10 53  1  1
  9 51  1  0
  9 52  1  0
  8 50  1  6
 31 75  1  0
 31 76  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  6
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 17 64  1  0
 17 65  1  0
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 20 68  1  0
 22 69  1  0
 22 70  1  0
 24 71  1  1
 25 72  1  1
  3 48  1  0
  4 49  1  1
 26 73  1  0
 34 80  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 39 86  1  0
 39 87  1  0
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 41 90  1  1
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 42 92  1  0
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 43 94  1  0
 43 95  1  0
 43 96  1  0
 14 57  1  0
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 14 59  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 28 74  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.902  -6.623   3.613  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.346  -5.236   3.437  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.564  -4.924   2.388  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.003  -3.541   2.133  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.084  -3.226   0.646  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.989  -3.582  -0.099  0.00  0.00           O+0
HETATM    7  O   UNK     0      -2.017  -2.473   0.267  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.983  -2.028  -1.108  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.541  -1.600  -1.386  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.425  -0.082  -1.261  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.016   0.429  -1.415  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.035  -0.211  -0.513  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.205  -0.027   0.813  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.352  -0.721   1.503  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.360   0.908   1.663  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.464   0.234   2.738  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.260  -0.162   3.987  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.618   1.206   3.167  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.951   1.052   3.138  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.722  -0.089   2.708  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.761  -1.300   3.289  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.035  -1.725   4.536  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.748  -2.877   5.042  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.030  -2.861   4.369  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.745  -4.217   4.474  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.519  -4.765   5.773  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.713  -2.423   2.939  0.00  0.00           C+0
HETATM   28  O   UNK     0      -4.892  -1.925   2.311  0.00  0.00           O+0
HETATM   29  O   UNK     0      -1.198   0.518  -2.310  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.571   0.106  -2.395  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.970  -0.876  -1.287  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.808  -0.511  -3.782  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.611   0.526  -4.886  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.225   0.841  -5.029  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.451   1.785  -4.617  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.179   2.869  -5.664  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.207   2.289  -3.180  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.118   3.446  -2.772  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.594   3.142  -2.741  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.586   4.645  -2.451  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.311   5.911  -2.056  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.058   6.221  -0.581  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.850   7.074  -2.936  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.427   1.240  -2.231  0.00  0.00           O+0
HETATM   45  H   UNK     0      -5.994  -6.587   3.687  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.504  -7.087   4.521  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.650  -7.277   2.771  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.295  -5.698   1.669  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.938  -3.612   2.397  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.229  -2.873  -1.763  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.279  -1.891  -2.411  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.146  -2.117  -0.708  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.814   0.262  -0.295  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.034   1.519  -1.290  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.338   0.277  -2.455  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.713  -0.890  -1.031  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.118  -1.050   0.792  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.999  -1.608   2.035  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.844  -0.048   2.211  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.722   1.513   1.007  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.030   1.636   2.141  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.008  -0.666   2.308  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.600  -0.401   4.828  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.871  -1.049   3.808  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.923   0.646   4.315  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.249   2.169   3.521  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.565   1.907   3.427  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.414   0.123   1.893  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.036  -0.954   5.311  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.015  -2.049   4.321  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.654  -2.121   4.895  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.825  -4.053   4.368  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.616  -4.480   6.017  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.356  -2.669   1.881  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.057  -0.324  -0.342  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.984  -1.260  -1.457  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.118  -1.346  -3.949  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.834  -0.892  -3.846  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.920   0.086  -5.841  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.857   0.974  -4.131  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.502   1.477  -4.708  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.167   3.277  -5.568  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.886   3.699  -5.566  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.288   2.465  -6.676  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.164   2.619  -3.087  0.00  0.00           H+0
HETATM   86  H   UNK     0      -5.999   3.118  -3.757  0.00  0.00           H+0
HETATM   87  H   UNK     0      -5.785   2.171  -2.272  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.170   3.871  -2.165  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.500   4.746  -2.478  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.391   5.809  -2.202  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.411   5.403   0.057  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.587   7.131  -0.280  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.991   6.370  -0.378  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.387   7.992  -2.676  0.00  0.00           H+0
HETATM   95  H   UNK     0      -4.041   6.864  -3.994  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.777   7.268  -2.819  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2   25    3    1                                                  
CONECT    3    2    4   48                                                  
CONECT    4   27    3    5   49                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8   31    7    9   50                                             
CONECT    9   10    8   51   52                                             
CONECT   10   11    9   29   53                                             
CONECT   11   10   12   54   55                                             
CONECT   12   11   13   56                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   57   58   59                                             
CONECT   15   13   16   60   61                                             
CONECT   16   15   17   18   62                                             
CONECT   17   16   63   64   65                                             
CONECT   18   16   19   66                                                  
CONECT   19   18   20   67                                                  
CONECT   20   19   21   68                                                  
CONECT   21   22   27   20                                                  
CONECT   22   21   23   69   70                                             
CONECT   23   22   24                                                       
CONECT   24   23   27   25   71                                             
CONECT   25   24    2   26   72                                             
CONECT   26   25   73                                                       
CONECT   27   21   24    4   28                                             
CONECT   28   27   74                                                       
CONECT   29   30   10                                                       
CONECT   30   31   29   32   44                                             
CONECT   31    8   30   75   76                                             
CONECT   32   30   33   77   78                                             
CONECT   33   35   32   34   79                                             
CONECT   34   33   80                                                       
CONECT   35   37   33   36   81                                             
CONECT   36   35   82   83   84                                             
CONECT   37   35   38   44   85                                             
CONECT   38   37   39   40                                                  
CONECT   39   38   86   87   88                                             
CONECT   40   38   41   89                                                  
CONECT   41   40   42   43   90                                             
CONECT   42   41   91   92   93                                             
CONECT   43   41   94   95   96                                             
CONECT   44   30   37                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   10                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   17                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   22                                                            
CONECT   70   22                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   28                                                            
CONECT   75   31                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   35                                                            
CONECT   82   36                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  200    0
END

RDKit          3D

96100  0  0  0  0  0  0  0  0999 V2000
   -4.9020   -6.6232    3.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3455   -5.2363    3.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637   -4.9238    2.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0028   -3.5410    2.1333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0842   -3.2259    0.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -3.5816   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0166   -2.4725    0.2673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -2.0283   -1.1082 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5412   -1.6000   -1.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.0824   -1.2606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0156    0.4286   -1.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -0.2108   -0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.0274    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518   -0.7214    1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    0.9075    1.6628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4639    0.2342    2.7379 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2598   -0.1622    3.9872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6180    1.2055    3.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9510    1.0522    3.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7224   -0.0891    2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.3004    3.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0352   -1.7253    4.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7484   -2.8772    5.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0305   -2.8607    4.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7453   -4.2174    4.4745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5191   -4.7653    5.7732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135   -2.4226    2.9388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8924   -1.9249    2.3113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982    0.5177   -2.3102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5705    0.1057   -2.3947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9704   -0.8756   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8075   -0.5114   -3.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6106    0.5262   -4.8862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2248    0.8406   -5.0290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4509    1.7850   -4.6172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1792    2.8693   -5.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2067    2.2894   -3.1798 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1182    3.4456   -2.7722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5943    3.1422   -2.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5864    4.6452   -2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3115    5.9106   -2.0557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0575    6.2207   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    7.0737   -2.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    1.2395   -2.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9937   -6.5871    3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5041   -7.0869    4.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6504   -7.2767    2.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949   -5.6977    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -3.6122    2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.8731   -1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2794   -1.8905   -2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456   -2.1173   -0.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8141    0.2624   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    1.5190   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.2768   -2.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7131   -0.8898   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182   -1.0504    0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -1.6083    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8443   -0.0478    2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    1.5125    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302    1.6357    2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078   -0.6655    2.3083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -0.4009    4.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705   -1.0494    3.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    0.6462    4.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    2.1693    3.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    1.9068    3.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4142    0.1231    1.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.9538    5.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0146   -2.0494    4.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535   -2.1210    4.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8247   -4.0533    4.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6156   -4.4799    6.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3558   -2.6686    1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.3238   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9844   -1.2600   -1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1175   -1.3460   -3.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345   -0.8921   -3.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    0.0862   -5.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8567    0.9737   -4.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5016    1.4771   -4.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673    3.2769   -5.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8864    3.6993   -5.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    2.4654   -6.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1636    2.6192   -3.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9989    3.1183   -3.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7846    2.1711   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696    3.8711   -2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5002    4.7457   -2.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3910    5.8090   -2.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    5.4033    0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5871    7.1312   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9910    6.3700   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870    7.9921   -2.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0408    6.8636   -3.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774    7.2683   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
 21 22  1  0
  8 31  1  0
 31 30  1  0
 22 23  1  0
 24 23  1  0
 27 21  1  0
 27 24  1  0
 30 29  1  1
 37 35  1  0
 10 11  1  0
 35 33  1  0
 11 12  1  0
 10  9  1  0
 27  4  1  0
 24 25  1  0
 25  2  1  0
  2  3  2  0
  3  4  1  0
 12 13  2  0
  4  5  1  0
  5  7  1  0
 13 15  1  0
  5  6  2  0
  8  7  1  0
 32 30  1  0
 37 38  1  0
 15 16  1  0
 25 26  1  0
 32 33  1  0
 33 34  1  0
 16 17  1  0
 35 36  1  0
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 38 39  1  0
 16 18  1  0
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 44 37  1  0
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 18 19  2  0
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 13 14  1  0
  9  8  1  0
  2  1  1  0
 20 21  2  0
 27 28  1  6
 32 77  1  0
 32 78  1  0
 37 85  1  6
 35 81  1  1
 33 79  1  6
 10 53  1  1
  9 51  1  0
  9 52  1  0
  8 50  1  6
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 31 76  1  0
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 22 70  1  0
 24 71  1  1
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  3 48  1  0
  4 49  1  1
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 34 80  1  0
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 14 59  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
 28 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₂O₈

Average Mass

612.8040 Da

Monoisotopic Mass

612.36622 Da

IUPAC Name

(1'R,2R,4S,4'R,5S,6S,8'R,10'Z,13'R,14'Z,16'E,20'R,21'R,24'S)-4,21',24'-trihydroxy-5,11',13',22'-tetramethyl-6-[(2E)-4-methylpent-2-en-2-yl]-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@]([H])(C(=C(/[H])C([H])(C([H])([H])[H])C([H])([H])[H])\C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3\C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H52O8/c1-20(2)13-24(6)32-25(7)30(37)18-35(44-32)17-28-16-27(43-35)12-11-22(4)14-21(3)9-8-10-26-19-41-33-31(38)23(5)15-29(34(39)42-28)36(26,33)40/h8-11,13,15,20-21,25,27-33,37-38,40H,12,14,16-19H2,1-7H3/b9-8-,22-11-,24-13+,26-10+/t21-,25-,27+,28+,29-,30-,31+,32+,33+,35-,36+/m0/s1

InChI Key

YNFMRVVYUVPIAN-MMDUKQRMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

biotransformation

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	5.25	ALOGPS
logP	4.76	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	171.59 m³·mol⁻¹	ChemAxon
Polarizability	69.02 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Fang, K., et al. (2001). Fang, K., et al, J. Antibiotics 54, 805 (2001). J. Antibiotics.

Showing NP-Card for Nemadectin alpha (NP0025606)

MOL for NP0025606 (Nemadectin alpha)

3D MOL for NP0025606 (Nemadectin alpha)

3D SDF for NP0025606 (Nemadectin alpha)

3D-SDF for NP0025606 (Nemadectin alpha)

PDB for NP0025606 (Nemadectin alpha)

3D PDB for NP0025606 (Nemadectin alpha)

SMILES for NP0025606 (Nemadectin alpha)

INCHI for NP0025606 (Nemadectin alpha)

Structure for NP0025606 (Nemadectin alpha)

3D Structure for NP0025606 (Nemadectin alpha)