NP-MRD: Showing NP-Card for FJ120DPA (NP0020444)

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Record Information

Version

2.0

Created at

2021-01-06 05:51:44 UTC

Updated at

2021-07-15 17:33:41 UTC

NP-MRD ID

NP0020444

Secondary Accession Numbers

None

Natural Product Identification

Common Name

FJ120DPA

Provided By

NPAtlas

Description

FJ120DPA is found in Aspergillus ochraceopetaliformis. Based on a literature review very few articles have been published on FJ120DPA.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107513D          

103106  0  0  0  0            999 V2000
   -7.1885    1.8036    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726    0.8685    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    0.0688    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.8357    1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0900    0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4271   -0.8889    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.2700    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -2.2329    0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -2.8817   -0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5682   -3.6606   -0.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3836   -4.6446    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -4.3516   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.8097   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -4.9450   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -3.6283   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -4.5792   -0.7446 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0676   -2.4129   -0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.5523   -4.8936    2.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -3.8026    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -2.6672   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    1.0785   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.9089   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    2.3840   -0.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    3.4347   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9383    3.8785   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6677    6.1687   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    6.4938    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    5.5578    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    3.8099    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    4.5243    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8617   -5.4518   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2883   -4.0061   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -5.6188   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2720   -4.2099    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -5.0574    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1237   -0.6381    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107513D          

103106  0  0  0  0            999 V2000
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 52  5  1  0  0  0  0
 19 15  1  0  0  0  0
 31 25  1  0  0  0  0
 43 38  1  0  0  0  0
  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  6  0  0  0
  8 59  1  0  0  0  0
  9 60  1  6  0  0  0
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 52100  1  6  0  0  0
 53101  1  0  0  0  0
 53102  1  0  0  0  0
 53103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020444

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])N([H])C(=O)[C@@]2([H])N(C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H50N6O9/c1-21(2)31-37(51)44-18-10-13-29(44)33(47)41-28(19-26-14-16-27(46)17-15-26)36(50)43(6)30(20-25-11-8-7-9-12-25)34(48)39-22(3)38(52)53-23(4)32(35(49)42-31)40-24(5)45/h7-9,11-12,14-17,21-23,28-32,46H,10,13,18-20H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)(H,42,49)/t22-,23+,28-,29-,30-,31+,32-/m0/s1

> <INCHI_KEY>
XXGGUYOBOGKLEA-SDUBJODWSA-N

> <FORMULA>
C38H50N6O9

> <MOLECULAR_WEIGHT>
734.851

> <EXACT_MASS>
734.363927214

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
76.60419648218426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3S,6S,9S,12R,13S,16R,21aS)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-16-(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]acetamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
0.9846007626666675

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.574553036338227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.499725715850103

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8311989933421464

> <JCHEM_POLAR_SURFACE_AREA>
203.55

> <JCHEM_REFRACTIVITY>
191.6987

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S,6S,9S,12R,13S,16R,21aS)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-16-isopropyl-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-dodecahydro-2H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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 53101  1  0
 53102  1  0
 53103  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.189   1.804   2.203  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.473   0.869   1.305  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.160   0.069   0.625  0.00  0.00           O+0
HETATM    4  N   UNK     0      -5.065   0.836   1.179  0.00  0.00           N+0
HETATM    5  C   UNK     0      -4.375  -0.090   0.287  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.427  -0.889   1.079  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.854  -0.270   2.037  0.00  0.00           O+0
HETATM    8  N   UNK     0      -3.092  -2.233   0.897  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.245  -2.882  -0.367  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.568  -3.661  -0.259  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.384  -4.645   0.901  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.934  -4.352  -1.531  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.156  -3.810  -0.702  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.525  -4.945  -1.183  0.00  0.00           O+0
HETATM   15  N   UNK     0      -0.783  -3.628  -0.572  0.00  0.00           N+0
HETATM   16  C   UNK     0       0.338  -4.579  -0.745  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.238  -4.293   0.428  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.811  -2.916   0.895  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.068  -2.413  -0.221  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.709  -1.887  -1.340  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.093  -1.990  -2.486  0.00  0.00           O+0
HETATM   22  N   UNK     0       1.985  -1.308  -1.327  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.457  -0.169  -0.589  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.943  -0.332  -0.359  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.343  -1.514   0.394  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.395  -1.514   1.771  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.793  -2.626   2.497  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.150  -3.771   1.831  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.552  -4.894   2.557  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.109  -3.803   0.455  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.704  -2.667  -0.259  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.200   1.079  -1.395  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.999   0.909  -2.651  0.00  0.00           O+0
HETATM   34  N   UNK     0       2.162   2.384  -0.900  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.536   3.435  -1.875  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.809   2.841   0.405  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.966   3.185   1.300  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.877   4.240   0.788  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.938   3.878  -0.007  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.805   4.826  -0.484  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.668   6.169  -0.203  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.590   6.494   0.597  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.712   5.558   1.085  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.688   3.810   0.464  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.678   4.524   1.538  0.00  0.00           O+0
HETATM   46  N   UNK     0      -0.323   4.046  -0.454  0.00  0.00           N+0
HETATM   47  C   UNK     0      -1.361   3.189  -0.953  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.164   2.716  -2.363  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.720   2.070  -0.028  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.339   2.276   1.177  0.00  0.00           O+0
HETATM   51  O   UNK     0      -2.369   0.936  -0.335  0.00  0.00           O+0
HETATM   52  C   UNK     0      -3.661   0.710  -0.815  0.00  0.00           C+0
HETATM   53  C   UNK     0      -4.470   1.945  -1.034  0.00  0.00           C+0
HETATM   54  H   UNK     0      -6.543   2.633   2.525  0.00  0.00           H+0
HETATM   55  H   UNK     0      -7.985   2.292   1.565  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.732   1.307   3.011  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.519   1.518   1.763  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.153  -0.661  -0.224  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.721  -2.780   1.701  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.357  -2.175  -1.217  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.406  -3.006   0.053  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.020  -4.395   1.771  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.690  -5.645   0.541  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.350  -4.687   1.249  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.862  -5.452  -1.364  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.022  -4.161  -1.782  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.288  -4.006  -2.367  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.037  -5.619  -0.649  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.806  -4.431  -1.718  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.272  -4.210   0.040  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.193  -5.057   1.204  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.193  -3.089   1.818  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.686  -2.309   1.109  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.718  -1.632   0.186  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.697  -1.773  -1.978  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.911  -0.092   0.366  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.398  -0.317  -1.401  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.312   0.618   0.085  0.00  0.00           H+0
HETATM   79  H   UNK     0       4.124  -0.638   2.344  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.840  -2.645   3.576  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.564  -4.955   2.755  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.390  -4.702  -0.061  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.713  -2.793  -1.331  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.475   3.224  -2.381  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.517   4.434  -1.458  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.687   3.400  -2.622  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.357   1.911   0.914  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.590   2.309   1.556  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.576   3.524   2.315  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.120   2.828  -0.278  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.648   4.503  -1.119  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.360   6.934  -0.583  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.471   7.563   0.828  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.918   5.938   1.706  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.352   5.038  -0.868  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.321   3.800  -0.987  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.568   1.794  -2.395  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.661   3.496  -2.944  0.00  0.00           H+0
HETATM   99  H   UNK     0      -2.167   2.539  -2.853  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.614   0.143  -1.766  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.393   2.411  -2.011  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.559   1.645  -0.946  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.329   2.712  -0.250  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   57                                                  
CONECT    5    4    6   52   58                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   59                                                  
CONECT    9    8   10   13   60                                             
CONECT   10    9   11   12   61                                             
CONECT   11   10   62   63   64                                             
CONECT   12   10   65   66   67                                             
CONECT   13    9   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   68   69                                             
CONECT   17   16   18   70   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   15   74                                             
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   75                                                  
CONECT   23   22   24   32   76                                             
CONECT   24   23   25   77   78                                             
CONECT   25   24   26   31                                                  
CONECT   26   25   27   79                                                  
CONECT   27   26   28   80                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   81                                                       
CONECT   30   28   31   82                                                  
CONECT   31   30   25   83                                                  
CONECT   32   23   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   84   85   86                                             
CONECT   36   34   37   44   87                                             
CONECT   37   36   38   88   89                                             
CONECT   38   37   39   43                                                  
CONECT   39   38   40   90                                                  
CONECT   40   39   41   91                                                  
CONECT   41   40   42   92                                                  
CONECT   42   41   43   93                                                  
CONECT   43   42   38   94                                                  
CONECT   44   36   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   95                                                  
CONECT   47   46   48   49   96                                             
CONECT   48   47   97   98   99                                             
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53    5  100                                             
CONECT   53   52  101  102  103                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   24                                                            
CONECT   79   26                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   39                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   42                                                            
CONECT   94   43                                                            
CONECT   95   46                                                            
CONECT   96   47                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   53                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -7.1885    1.8036    2.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4726    0.8685    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1599    0.0688    0.6245 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.8357    1.1785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0900    0.2874 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4271   -0.8889    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542   -0.2700    2.0373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0919   -2.2329    0.8968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451   -2.8817   -0.3666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5682   -3.6606   -0.2588 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3836   -4.6446    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9339   -4.3516   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -3.8097   -0.7023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249   -4.9450   -1.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825   -3.6283   -0.5715 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -4.5792   -0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -4.2935    0.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8114   -2.9164    0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0676   -2.4129   -0.2206 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7091   -1.8865   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -1.9904   -2.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -1.3077   -1.3275 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570   -0.1689   -0.5888 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9433   -0.3320   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435   -1.5136    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3952   -1.5139    1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   -2.6263    2.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1503   -3.7705    1.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523   -4.8936    2.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1095   -3.8026    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7039   -2.6672   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1997    1.0785   -1.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9992    0.9089   -2.6510 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620    2.3840   -0.8996 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    3.4347   -1.8748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087    2.8406    0.4049 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9656    3.1851    1.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    4.2403    0.7875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9383    3.8785   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8049    4.8261   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6677    6.1687   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5904    6.4938    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    5.5578    1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    3.8099    0.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6783    4.5243    1.5383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    4.0462   -0.4539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    3.1887   -0.9528 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1640    2.7165   -2.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    2.0703   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391    2.2764    1.1772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686    0.9359   -0.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    0.7104   -0.8149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4702    1.9447   -1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5426    2.6326    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9854    2.2923    1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7325    1.3068    3.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5191    1.5177    1.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1528   -0.6607   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7213   -2.7795    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -2.1753   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4056   -3.0055    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202   -4.3950    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6902   -5.6447    0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -4.6870    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -5.4518   -1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0218   -4.1610   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2883   -4.0061   -2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -5.6188   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8062   -4.4305   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -4.2099    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1929   -5.0574    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -3.0893    1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6861   -2.3086    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7184   -1.6321    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6971   -1.7729   -1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9112   -0.0923    0.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3984   -0.3172   -1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    0.6182    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1237   -0.6381    2.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -2.6450    3.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5640   -4.9549    2.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902   -4.7017   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7131   -2.7932   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    3.2235   -2.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5165    4.4335   -1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    3.4004   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    1.9105    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    2.3087    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    3.5236    2.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.8277   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479    4.5032   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3597    6.9337   -0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4709    7.5625    0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    5.9377    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516    5.0380   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    3.7998   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    1.7938   -2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    3.4963   -2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    2.5391   -2.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6141    0.1427   -1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3929    2.4107   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5587    1.6450   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288    2.7121   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  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
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  9 13  1  0
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 53101  1  0
 53102  1  0
 53103  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[(3S,6S,9S,12R,13S,16R,21AS)-6-benzyl-1,7,14-trihydroxy-3-[(4-hydroxyphenyl)methyl]-5,9,12-trimethyl-4,10,17-trioxo-16-(propan-2-yl)-3H,4H,5H,6H,9H,10H,12H,13H,16H,17H,19H,20H,21H,21ah-pyrrolo[2,1-L]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]ethanimidate	Generator

Chemical Formula

C₃₈H₅₀N₆O₉

Average Mass

734.8510 Da

Monoisotopic Mass

734.36393 Da

IUPAC Name

N-[(3S,6S,9S,12R,13S,16R,21aS)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-16-(propan-2-yl)-icosahydropyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]acetamide

Traditional Name

N-[(3S,6S,9S,12R,13S,16R,21aS)-6-benzyl-3-[(4-hydroxyphenyl)methyl]-16-isopropyl-5,9,12-trimethyl-1,4,7,10,14,17-hexaoxo-dodecahydro-2H-pyrrolo[2,1-l]1-oxa-4,7,10,13,16-pentaazacyclononadecan-13-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1NC(=O)[C@@H](NC(C)=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C1=O

InChI Identifier

InChI=1S/C38H50N6O9/c1-21(2)31-37(51)44-18-10-13-29(44)33(47)41-28(19-26-14-16-27(46)17-15-26)36(50)43(6)30(20-25-11-8-7-9-12-25)34(48)39-22(3)38(52)53-23(4)32(35(49)42-31)40-24(5)45/h7-9,11-12,14-17,21-23,28-32,46H,10,13,18-20H2,1-6H3,(H,39,48)(H,40,45)(H,41,47)(H,42,49)/t22-,23+,28-,29-,30-,31+,32-/m0/s1

InChI Key

XXGGUYOBOGKLEA-SDUBJODWSA-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
Aspergillus ochraceopetaliformis	NPAtlas	31438635

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	2.41	ALOGPS
logP	0.98	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	203.55 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	191.7 m³·mol⁻¹	ChemAxon
Polarizability	76.6 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

NPA026620

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

80564760

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683045

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for FJ120DPA (NP0020444)

MOL for NP0020444 (FJ120DPA)

3D MOL for NP0020444 (FJ120DPA)

3D SDF for NP0020444 (FJ120DPA)

3D-SDF for NP0020444 (FJ120DPA)

PDB for NP0020444 (FJ120DPA)

3D PDB for NP0020444 (FJ120DPA)

SMILES for NP0020444 (FJ120DPA)

INCHI for NP0020444 (FJ120DPA)

Structure for NP0020444 (FJ120DPA)

3D Structure for NP0020444 (FJ120DPA)