NP-MRD: Showing NP-Card for Miuraenamide B (NP0006594)

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Record Information

Version

2.0

Created at

2020-12-09 03:33:56 UTC

Updated at

2021-07-15 16:55:15 UTC

NP-MRD ID

NP0006594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Miuraenamide B

Provided By

NPAtlas

Description

Miuraenamide B is found in bacterium. Based on a literature review a small amount of articles have been published on Miuraenamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119063D          

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M  END

     RDKit          3D

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    1.8754   -4.9216    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -4.4885    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9967   -2.7917   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.3079    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -3.0019   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -0.3954   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    0.3828   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -1.3183   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.0172   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -0.0320    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.6212    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0600    1.7398    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4444    2.5209    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6866    6.7839    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0132    4.3534    2.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    2.9736    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  1  0
 18 20  1  0
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 38  4  1  0
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 17 10  1  0
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  8 50  1  6
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 11 53  1  0
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 17 56  1  0
 19 57  1  0
 19 58  1  0
 19 59  1  0
 22 60  1  6
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 27 65  1  0
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 36 81  1  0
 36 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  0
 44 86  1  0
 45 87  1  0
M  END


  Mrv1652307012119063D          

 87 89  0  0  0  0            999 V2000
   -0.0229    4.5714   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    4.0727   -2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    3.6859   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.5441   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    2.1770    0.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.8894    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5301   -0.2512    0.7059 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6395   -0.8401   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -1.6248    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0627   -2.8036   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -3.8088   -2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -2.0251   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8319   -2.8268    0.0935 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0705   -2.3083   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -1.0016   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5933   -0.5641   -1.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9687   -0.1145   -0.5983 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3704    2.1759    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0338    0.8980   -1.3897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790    1.6551   -1.5561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    1.6451   -2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3166    6.7532    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565    6.1906    1.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6779    4.0525    0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2072    4.8289   -3.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8754   -4.9216    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -4.4885    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -4.9094   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.7917   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.3079    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -3.0019   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -0.3954   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    0.3828   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -1.3183   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7249    1.0172   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -0.0320    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.6212    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -0.6099   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    1.6556   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    1.7398    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 38  4  1  0  0  0  0
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 17 10  1  0  0  0  0
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  8 50  1  6  0  0  0
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 11 53  1  0  0  0  0
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 14 55  1  0  0  0  0
 17 56  1  0  0  0  0
 19 57  1  0  0  0  0
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 22 60  1  6  0  0  0
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 42 84  1  0  0  0  0
 43 85  1  0  0  0  0
 44 86  1  0  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006594

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1I)C([H])([H])[C@]1([H])N(C(=O)[C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])C([H])([H])\C([H])=C(C([H])([H])[H])/C([H])([H])C([H])([H])[C@@]([H])(OC(=O)\C(N([H])C1=O)=C(/OC([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H42IN3O7/c1-21-11-9-10-14-29(40)36-23(3)33(42)38(4)27(20-24-17-18-28(39)26(35)19-24)32(41)37-30(34(43)45-22(2)16-15-21)31(44-5)25-12-7-6-8-13-25/h6-8,11-13,17-19,22-23,27,39H,9-10,14-16,20H2,1-5H3,(H,36,40)(H,37,41)/b21-11-,31-30+/t22-,23+,27-/m0/s1

> <INCHI_KEY>
WCESITGHJAUCTK-ZSVPYNSKSA-N

> <FORMULA>
C34H42IN3O7

> <MOLECULAR_WEIGHT>
731.628

> <EXACT_MASS>
731.20675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
70.85064506066101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,6S,9R,15Z,19S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.717806674333334

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.75710988046479

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.37278618347169

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5166263624021274

> <JCHEM_POLAR_SURFACE_AREA>
134.27

> <JCHEM_REFRACTIVITY>
182.7128

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E,6S,9R,15Z,19S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 89  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -0.023   4.571  -2.860  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.201   4.073  -2.273  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.205   3.686  -0.933  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.671   2.544  -0.536  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.685   2.177   0.842  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.840   0.889   1.361  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.330   0.687   2.517  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.530  -0.251   0.706  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.877   0.209   0.187  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.640  -0.840  -0.483  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.497  -1.625   0.223  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.218  -2.612  -0.393  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.063  -2.804  -1.751  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.793  -3.809  -2.395  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.199  -2.025  -2.506  0.00  0.00           C+0
HETATM   16  I   UNK     0      -3.978  -2.334  -4.582  0.00  0.00           I+0
HETATM   17  C   UNK     0      -3.499  -1.046  -1.834  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.736  -1.328   1.650  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.326  -0.944   2.940  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.436  -2.684   1.464  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.263  -3.528   1.968  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.296  -3.275   0.765  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.234  -2.960  -0.705  0.00  0.00           C+0
HETATM   24  N   UNK     0       0.918  -2.778   1.437  0.00  0.00           N+0
HETATM   25  C   UNK     0       2.027  -3.603   1.757  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.659  -3.411   2.838  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.528  -4.710   0.903  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.942  -4.314   0.452  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.832  -2.827   0.094  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.071  -2.308  -0.492  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.288  -1.002  -0.545  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.593  -0.564  -1.165  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.335   0.020  -0.037  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.969  -0.115  -0.598  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.304   1.228  -0.940  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.370   2.176   0.210  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.034   0.898  -1.390  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.079   1.655  -1.556  0.00  0.00           C+0
HETATM   39  O   UNK     0      -0.722   1.645  -2.668  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.834   4.598   0.021  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.657   5.952   0.021  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.317   6.753   0.953  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.156   6.191   1.889  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.351   4.827   1.910  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.678   4.053   0.965  0.00  0.00           C+0
HETATM   46  H   UNK     0      -0.207   4.829  -3.944  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.821   3.856  -2.864  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.385   5.481  -2.350  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.556   3.003   1.506  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.946  -0.530  -0.164  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.718   1.058  -0.514  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.437   0.640   1.061  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.622  -1.479   1.281  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.915  -3.251   0.181  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.436  -4.407  -1.902  0.00  0.00           H+0
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HETATM   60  H   UNK     0      -0.356  -4.379   0.859  0.00  0.00           H+0
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HETATM   63  H   UNK     0       0.560  -2.209  -0.934  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.915  -1.762   1.672  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.666  -5.655   1.491  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.875  -4.922   0.048  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.604  -4.489   1.306  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.230  -4.909  -0.441  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.997  -2.792  -0.635  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.644  -2.308   1.036  0.00  0.00           H+0
HETATM   71  H   UNK     0       5.804  -3.002  -0.879  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.285  -0.395  -0.325  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.427   0.383  -1.680  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.933  -1.318  -1.881  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.725   1.017  -0.260  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.266  -0.032   1.090  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.258  -0.621   0.055  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.080  -0.610  -1.608  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.962   1.656  -1.749  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.060   1.740   1.170  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.444   2.521   0.276  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.798   3.084  -0.074  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.005   6.418  -0.703  0.00  0.00           H+0
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HETATM   85  H   UNK     0      -3.687   6.784   2.630  0.00  0.00           H+0
HETATM   86  H   UNK     0      -4.013   4.353   2.643  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.887   2.974   1.035  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6   49                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   18   50                                             
CONECT    9    8   10   51   52                                             
CONECT   10    9   11   17                                                  
CONECT   11   10   12   53                                                  
CONECT   12   11   13   54                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   55                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   10   56                                                  
CONECT   18    8   19   20                                                  
CONECT   19   18   57   58   59                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   60                                             
CONECT   23   22   61   62   63                                             
CONECT   24   22   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   65   66                                             
CONECT   28   27   29   67   68                                             
CONECT   29   28   30   69   70                                             
CONECT   30   29   31   71                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   72   73   74                                             
CONECT   33   31   34   75   76                                             
CONECT   34   33   35   77   78                                             
CONECT   35   34   36   37   79                                             
CONECT   36   35   80   81   82                                             
CONECT   37   35   38                                                       
CONECT   38   37   39    4                                                  
CONECT   39   38                                                            
CONECT   40    3   41   45                                                  
CONECT   41   40   42   83                                                  
CONECT   42   41   43   84                                                  
CONECT   43   42   44   85                                                  
CONECT   44   43   45   86                                                  
CONECT   45   44   40   87                                                  
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    5                                                            
CONECT   50    8                                                            
CONECT   51    9                                                            
CONECT   52    9                                                            
CONECT   53   11                                                            
CONECT   54   12                                                            
CONECT   55   14                                                            
CONECT   56   17                                                            
CONECT   57   19                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   24                                                            
CONECT   65   27                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   29                                                            
CONECT   70   29                                                            
CONECT   71   30                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   33                                                            
CONECT   76   33                                                            
CONECT   77   34                                                            
CONECT   78   34                                                            
CONECT   79   35                                                            
CONECT   80   36                                                            
CONECT   81   36                                                            
CONECT   82   36                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  178    0
END

RDKit          3D

87 89  0  0  0  0  0  0  0  0999 V2000
   -0.0229    4.5714   -2.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2012    4.0727   -2.2730 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    3.6859   -0.9326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6708    2.5441   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853    2.1770    0.8424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    0.8894    1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    0.6870    2.5170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -0.2512    0.7059 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8766    0.2085    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395   -0.8401   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969   -1.6248    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177   -2.6120   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627   -2.8036   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7927   -3.8088   -2.3950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1990   -2.0251   -2.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -2.3344   -4.5823 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4988   -1.0461   -1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.3277    1.6504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258   -0.9442    2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -2.6838    1.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -3.5283    1.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2958   -3.2752    0.7654 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2340   -2.9604   -0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -2.7783    1.4369 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271   -3.6031    1.7568 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6574    5.9516    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3166    6.7532    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6224   -1.4788    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9149   -3.2510    0.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362   -4.4075   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8191   -0.4389   -2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637   -1.6554    3.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6207    0.1039    2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -4.3787    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1095   -3.8765   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2205   -2.7178   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -2.2088   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -1.7624    1.6722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -5.6553    1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -4.9216    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6039   -4.4885    1.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2297   -4.9094   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9967   -2.7917   -0.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6438   -2.3079    1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8037   -3.0019   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2853   -0.3954   -0.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4266    0.3828   -1.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9332   -1.3183   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2582   -0.6212    0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -0.6099   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9622    1.6556   -1.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8871    2.9736    1.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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  1 46  1  0
  1 47  1  0
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  8 50  1  6
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 43 85  1  0
 44 86  1  0
 45 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₄H₄₂IN₃O₇

Average Mass

731.6280 Da

Monoisotopic Mass

731.20675 Da

IUPAC Name

(3E,6S,9R,15Z,19S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone

Traditional Name

(3E,6S,9R,15Z,19S)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-[methoxy(phenyl)methylidene]-7,9,16,19-tetramethyl-1-oxa-4,7,10-triazacyclononadec-15-ene-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CO\C(C1=CC=CC=C1)=C1\NC(=O)C(CC2=CC(I)=C(O)C=C2)N(C)C(=O)C(C)NC(=O)CCC\C=C(C)/CCC(C)OC1=O

InChI Identifier

InChI=1S/C34H42IN3O7/c1-21-11-9-10-14-29(40)36-23(3)33(42)38(4)27(20-24-17-18-28(39)26(35)19-24)32(41)37-30(34(43)45-22(2)16-15-21)31(44-5)25-12-7-6-8-13-25/h6-8,11-13,17-19,22-23,27,39H,9-10,14-16,20H2,1-5H3,(H,36,40)(H,37,41)/b21-11-,31-30+

InChI Key

WCESITGHJAUCTK-ZSVPYNSKSA-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
Bacterium; sewage; soil	NPAtlas	17025014

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	5.04	ALOGPS
logP	4.72	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	8.37	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	182.71 m³·mol⁻¹	ChemAxon
Polarizability	70.85 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA007352

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101402977

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Miuraenamide B (NP0006594)

MOL for NP0006594 (Miuraenamide B)

3D MOL for NP0006594 (Miuraenamide B)

3D SDF for NP0006594 (Miuraenamide B)

3D-SDF for NP0006594 (Miuraenamide B)

PDB for NP0006594 (Miuraenamide B)

3D PDB for NP0006594 (Miuraenamide B)

SMILES for NP0006594 (Miuraenamide B)

INCHI for NP0006594 (Miuraenamide B)

Structure for NP0006594 (Miuraenamide B)

3D Structure for NP0006594 (Miuraenamide B)