NP-MRD: Showing NP-Card for Desmethylisaridin G (NP0012734)

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Record Information

Version

2.0

Created at

2021-01-05 22:02:11 UTC

Updated at

2021-07-15 17:12:33 UTC

NP-MRD ID

NP0012734

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Desmethylisaridin G

Provided By

NPAtlas

Description

Desmethylisaridin G is found in Beauveria and Beauveria felina. Desmethylisaridin G was first documented in 2014 (PMID: 24742254). Based on a literature review very few articles have been published on desmethylisaridin G.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012122003D          

101103  0  0  0  0            999 V2000
   -3.6246   -4.1223    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -3.1990    1.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9237   -3.9100   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.8398    1.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5592   -1.7545    0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9806   -0.4464    0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.8572    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    1.4687    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.8449   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2237    1.5253   -2.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8268    2.8380   -2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.5289   -2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    3.0961   -0.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    4.2776   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    3.2478   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    4.2463   -1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    2.4119   -0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3822    3.2548   -0.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7925    3.7623    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3877    5.4684    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    4.7249    3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    5.2178    4.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    3.5064    3.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    3.0374    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.7709   -1.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.4205   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    1.7627   -3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.6728   -1.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3610    1.5000   -1.3087 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0107    1.1851   -2.6211 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4611   -0.1286   -3.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5323   -0.5477   -2.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9700   -1.4839    2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -1.9689    2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -3.4890    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2215    0.9365   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0672    1.5528   -2.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1002    2.5990   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9223   -0.0415   -4.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0051   -2.5028    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -3.3451    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8867   -0.4489    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012122003D          

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 47 48  2  0  0  0  0
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 33 29  1  0  0  0  0
  1 49  1  0  0  0  0
  1 50  1  0  0  0  0
  1 51  1  0  0  0  0
  2 52  1  1  0  0  0
  3 53  1  0  0  0  0
  3 54  1  0  0  0  0
  3 55  1  0  0  0  0
  4 56  1  0  0  0  0
  4 57  1  0  0  0  0
  5 58  1  1  0  0  0
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  9 60  1  1  0  0  0
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 45100  1  0  0  0  0
 46101  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012734

> <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])(OC(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([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/C35H53N5O8/c1-20(2)17-25-31(43)36-15-14-29(42)48-28(18-21(3)4)35(47)40-16-8-9-27(40)32(44)38-26(19-23-10-12-24(41)13-11-23)34(46)39(7)30(22(5)6)33(45)37-25/h10-13,20-22,25-28,30,41H,8-9,14-19H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)/t25-,26-,27-,28-,30-/m0/s1

> <INCHI_KEY>
HHULIGBQYWXQSW-KGEMVMTLSA-N

> <FORMULA>
C35H53N5O8

> <MOLECULAR_WEIGHT>
671.836

> <EXACT_MASS>
671.389413687

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
71.78918015048846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16S,21aS)-3-[(4-hydroxyphenyl)methyl]-5-methyl-9,16-bis(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.423113337333332

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.107570593601798

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.502514396874595

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84075414011216

> <JCHEM_POLAR_SURFACE_AREA>
174.45

> <JCHEM_REFRACTIVITY>
177.5686000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16S,21aS)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-5-methyl-9,16-bis(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  5 58  1  1
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  9 60  1  1
 10 61  1  6
 11 62  1  0
 11 63  1  0
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 12 66  1  0
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 37 88  1  0
 37 89  1  0
 38 90  1  6
 39 91  1  0
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 40 95  1  0
 40 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
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      -3.625  -4.122   2.052  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.470  -3.199   1.201  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.924  -3.910  -0.023  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.894  -1.840   1.018  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.559  -1.755   0.386  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.981  -0.446   0.209  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.372   0.857   0.271  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.177   1.469   1.432  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.979   1.845  -0.632  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.224   1.525  -2.044  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.827   2.838  -2.634  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.286   0.529  -2.361  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.189   3.096  -0.589  0.00  0.00           N+0
HETATM   14  C   UNK     0      -2.873   4.278  -0.049  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.880   3.248  -1.011  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.597   4.246  -1.774  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.310   2.412  -0.716  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.382   3.255  -0.019  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.793   3.762   1.241  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.171   4.987   1.287  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.388   5.468   2.474  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.328   4.725   3.626  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.886   5.218   4.791  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.284   3.506   3.604  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.836   3.037   2.420  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.817   1.771  -1.914  0.00  0.00           N+0
HETATM   27  C   UNK     0       2.125   1.421  -2.217  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.595   1.763  -3.360  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.087   0.673  -1.359  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.361   1.500  -1.309  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.011   1.185  -2.621  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.461  -0.129  -3.069  0.00  0.00           C+0
HETATM   33  N   UNK     0       3.532  -0.548  -2.007  0.00  0.00           N+0
HETATM   34  C   UNK     0       3.085  -1.800  -1.604  0.00  0.00           C+0
HETATM   35  O   UNK     0       2.829  -2.719  -2.459  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.872  -2.172  -0.186  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.178  -1.890   0.580  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.047  -2.246   2.043  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.970  -1.484   2.758  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.397  -1.969   2.675  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.563  -3.489   0.055  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.121  -4.521  -0.680  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.817  -5.519  -1.054  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.705  -4.568  -1.129  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.215  -3.744  -0.259  0.00  0.00           C+0
HETATM   46  N   UNK     0      -1.488  -3.676  -0.944  0.00  0.00           N+0
HETATM   47  C   UNK     0      -2.413  -2.603  -0.820  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.148  -2.386  -1.839  0.00  0.00           O+0
HETATM   49  H   UNK     0      -4.334  -4.907   2.436  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.153  -3.588   2.877  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.888  -4.671   1.413  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.418  -3.031   1.822  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.705  -4.660   0.324  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.462  -3.272  -0.741  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.099  -4.503  -0.433  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.650  -1.228   0.488  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.859  -1.349   2.050  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.891  -2.326   1.155  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.908  -0.575  -0.017  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.987   2.058  -0.177  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.300   1.381  -2.602  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.024   2.717  -3.701  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.200   3.694  -2.434  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.795   2.972  -2.115  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.867  -0.122  -3.188  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.590  -0.072  -1.500  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.221   0.937  -2.794  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.986   4.222  -0.236  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.658   4.416   1.024  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.524   5.170  -0.602  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.120   1.589  -0.002  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.680   4.087  -0.692  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.244   2.633   0.288  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.073   5.652   0.444  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.879   6.444   2.497  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.878   4.726   5.670  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.318   2.942   4.525  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.309   2.065   2.459  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.067   1.553  -2.641  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.683   0.399  -0.394  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.100   2.599  -1.331  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.987   1.260  -0.452  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.913   1.997  -3.378  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.125   1.115  -2.443  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.922  -0.042  -4.034  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.289  -0.833  -3.224  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.134  -1.447   0.243  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.490  -0.852   0.529  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.005  -2.503   0.174  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.896  -3.345   2.089  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.887  -0.449   2.425  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.984  -2.011   2.684  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.224  -1.520   3.854  0.00  0.00           H+0
HETATM   94  H   UNK     0       6.183  -2.264   1.922  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.520  -2.670   3.519  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.517  -0.924   2.997  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.620  -4.316  -2.204  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.304  -5.625  -1.060  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.300  -4.213   0.741  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.132  -2.723  -0.105  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.780  -4.467  -1.594  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3    4   52                                             
CONECT    3    2   53   54   55                                             
CONECT    4    2    5   56   57                                             
CONECT    5    4    6   47   58                                             
CONECT    6    5    7   59                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   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   68   69   70                                             
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   26   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   74                                                  
CONECT   21   20   22   75                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   76                                                       
CONECT   24   22   25   77                                                  
CONECT   25   24   19   78                                                  
CONECT   26   17   27   79                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33   80                                             
CONECT   30   29   31   81   82                                             
CONECT   31   30   32   83   84                                             
CONECT   32   31   33   85   86                                             
CONECT   33   32   34   29                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41   87                                             
CONECT   37   36   38   88   89                                             
CONECT   38   37   39   40   90                                             
CONECT   39   38   91   92   93                                             
CONECT   40   38   94   95   96                                             
CONECT   41   36   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   97   98                                             
CONECT   45   44   46   99  100                                             
CONECT   46   45   47  101                                                  
CONECT   47   46   48    5                                                  
CONECT   48   47                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
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   14                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   26                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
   -3.6246   -4.1223    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700   -3.1990    1.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9237   -3.9100   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8941   -1.8398    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.7545    0.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9806   -0.4464    0.2090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    0.8572    0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1772    1.4687    1.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9793    1.8449   -0.6324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2237    1.5253   -2.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8268    2.8380   -2.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.5289   -2.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    3.0961   -0.5889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    4.2776   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    3.2478   -1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    4.2463   -1.7738 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    2.4119   -0.7160 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3822    3.2548   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925    3.7623    1.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1713    4.9867    1.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    5.4684    2.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    4.7249    3.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8862    5.2178    4.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2843    3.5064    3.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8360    3.0374    2.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8170    1.7709   -1.9141 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.4205   -2.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5949    1.7627   -3.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.6728   -1.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3610    1.5000   -1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107    1.1851   -2.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4611   -0.1286   -3.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323   -0.5477   -2.0071 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0854   -1.7996   -1.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290   -2.7185   -2.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8721   -2.1718   -0.1860 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1782   -1.8903    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473   -2.2463    2.0433 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9700   -1.4839    2.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3970   -1.9689    2.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -3.4890    0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206   -4.5213   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -5.5191   -1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -4.5677   -1.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148   -3.7437   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4879   -3.6763   -0.9439 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -2.6026   -0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1479   -2.3865   -1.8391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3339   -4.9066    2.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528   -3.5880    2.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8884   -4.6708    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4181   -3.0314    1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7049   -4.6596    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624   -3.2721   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0993   -4.5034   -0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6496   -1.2278    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8590   -1.3485    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -2.3265    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -0.5747   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866    2.0582   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    1.3811   -2.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    2.7170   -3.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1997    3.6939   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7950    2.9716   -2.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8672   -0.1217   -3.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903   -0.0718   -1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2215    0.9365   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9859    4.2217   -0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6580    4.4158    1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8867   -0.4489    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9837   -2.0107    2.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244   -1.5199    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1827   -2.2645    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5197   -2.6696    3.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167   -0.9244    2.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₅H₅₃N₅O₈

Average Mass

671.8360 Da

Monoisotopic Mass

671.38941 Da

IUPAC Name

(3S,6S,9S,16S,21aS)-3-[(4-hydroxyphenyl)methyl]-5-methyl-9,16-bis(2-methylpropyl)-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

(3S,6S,9S,16S,21aS)-3-[(4-hydroxyphenyl)methyl]-6-isopropyl-5-methyl-9,16-bis(2-methylpropyl)-dodecahydro-2H-pyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)OC(=O)CCNC1=O

InChI Identifier

InChI=1S/C35H53N5O8/c1-20(2)17-25-31(43)36-15-14-29(42)48-28(18-21(3)4)35(47)40-16-8-9-27(40)32(44)38-26(19-23-10-12-24(41)13-11-23)34(46)39(7)30(22(5)6)33(45)37-25/h10-13,20-22,25-28,30,41H,8-9,14-19H2,1-7H3,(H,36,43)(H,37,45)(H,38,44)/t25-,26-,27-,28-,30-/m0/s1

InChI Key

HHULIGBQYWXQSW-KGEMVMTLSA-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
Beauveria	NPAtlas	24742254
Beauveria felina	LOTUS Database	35616633

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	2.63	ALOGPS
logP	2.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	177.57 m³·mol⁻¹	ChemAxon
Polarizability	71.79 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	Yes	ChemAxon

External Links

NPAtlas ID

NPA007226

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674905

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

90680630

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du FY, Zhang P, Li XM, Li CS, Cui CM, Wang BG: Cyclohexadepsipeptides of the isaridin class from the marine-derived fungus Beauveria felina EN-135. J Nat Prod. 2014 May 23;77(5):1164-9. doi: 10.1021/np4011037. Epub 2014 Apr 17. [PubMed:24742254 ]

Showing NP-Card for Desmethylisaridin G (NP0012734)

MOL for NP0012734 (Desmethylisaridin G)

3D MOL for NP0012734 (Desmethylisaridin G)

3D SDF for NP0012734 (Desmethylisaridin G)

3D-SDF for NP0012734 (Desmethylisaridin G)

PDB for NP0012734 (Desmethylisaridin G)

3D PDB for NP0012734 (Desmethylisaridin G)

SMILES for NP0012734 (Desmethylisaridin G)

INCHI for NP0012734 (Desmethylisaridin G)

Structure for NP0012734 (Desmethylisaridin G)

3D Structure for NP0012734 (Desmethylisaridin G)