NP-MRD: Showing NP-Card for Iso-isariin B (NP0009869)

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Record Information

Version

2.0

Created at

2021-01-05 19:34:58 UTC

Updated at

2021-07-15 17:04:29 UTC

NP-MRD ID

NP0009869

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Iso-isariin B

Provided By

NPAtlas

Description

Iso-isariin B is found in Beauveria felina. Iso-isariin B was first documented in 2011 (PMID: 21438588). Based on a literature review very few articles have been published on ISO-ISARIIN B (PMID: 33599675).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120353D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307012120353D          

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M  END
> <DATABASE_ID>
NP0009869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([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])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19-,20-,21+,22-,25-,26-/m0/s1

> <INCHI_KEY>
DSWZWPQYGALTJZ-WVHJPHLBSA-N

> <FORMULA>
C30H53N5O7

> <MOLECULAR_WEIGHT>
595.782

> <EXACT_MASS>
595.394499067

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
65.72969141519206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S)-19-(hexan-2-yl)-6-methyl-9-(2-methylpropyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.2764077116666654

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.220808058647494

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.783329060418952

> <JCHEM_PKA_STRONGEST_BASIC>
-2.076637162567726

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
156.42840000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iso-isariin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 95  0  0  0  0  0  0  0  0999 V2000
    7.3702   -0.4017   -2.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -0.9354   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -0.8496   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    0.5959   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    0.9439    0.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.5386    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    0.5099   -0.4673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1055    0.9225    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.4079    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    3.1997    0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    3.0019   -0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    2.6998   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    3.8528   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    4.9928   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    3.7996    0.7777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    2.9888    0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4528    3.8119    1.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7280    3.0030    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    4.3250    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.5228   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    3.4419   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.2176   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.0286   -0.5803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7604   -1.1569   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -1.6185   -1.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.3000   -1.3025    1.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.4421   -1.2438    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -1.4798   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5018   -0.5100    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2438    0.4222   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.6609    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.7205   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5914    3.7002    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1978    4.4961    3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1575   -2.0351   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9645   -0.4250    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.2699    2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.4659    3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -2.0791    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4262   -2.9942    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.5221    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42  7  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  1
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  6
  8 57  1  0
  8 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 16 63  1  1
 17 64  1  6
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 22 71  1  0
 23 72  1  1
 24 73  1  0
 24 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 30 82  1  0
 31 83  1  6
 32 84  1  0
 32 85  1  0
 32 86  1  0
 35 87  1  0
 36 88  1  1
 37 89  1  1
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 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  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       7.370  -0.402  -2.634  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.575  -0.935  -1.235  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.240  -0.850  -0.477  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.866   0.596  -0.472  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.599   0.944   0.229  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.699   0.539   1.677  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.357   0.510  -0.467  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.106   0.923   0.325  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.934   2.408   0.146  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.640   3.200   0.862  0.00  0.00           O+0
HETATM   11  N   UNK     0       1.048   3.002  -0.759  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.391   2.700  -0.847  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.101   3.853  -0.243  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.774   4.993  -0.721  0.00  0.00           O+0
HETATM   15  N   UNK     0      -2.071   3.800   0.778  0.00  0.00           N+0
HETATM   16  C   UNK     0      -3.273   2.989   0.794  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.453   3.812   1.317  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.728   3.003   1.345  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.202   4.325   2.716  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.688   2.523  -0.552  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.650   3.442  -1.449  0.00  0.00           O+0
HETATM   22  N   UNK     0      -4.096   1.218  -0.886  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.483  -0.029  -0.580  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.760  -1.157  -1.508  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.140  -1.619  -1.708  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.868  -2.091  -0.474  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.043  -0.794  -2.563  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.651  -0.463   0.845  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.669  -0.065   1.448  0.00  0.00           O+0
HETATM   30  N   UNK     0      -2.741  -1.287   1.545  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.300  -1.303   1.342  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.635  -1.249   2.699  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.921  -2.517   0.587  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.726  -3.502   0.688  0.00  0.00           O+0
HETATM   35  N   UNK     0       0.225  -2.682  -0.220  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.583  -2.324   0.154  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.249  -3.600   0.640  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.299  -4.683  -0.389  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.579  -3.286   1.243  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.333  -1.722  -0.971  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.987  -2.169  -2.127  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.295  -0.798  -0.898  0.00  0.00           O+0
HETATM   43  H   UNK     0       8.018  -0.961  -3.331  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.674   0.673  -2.663  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.302  -0.523  -2.919  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.972  -1.961  -1.261  0.00  0.00           H+0
HETATM   47  H   UNK     0       8.258  -0.231  -0.695  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.442  -1.244   0.536  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.492  -1.480  -0.993  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.889   0.965  -1.528  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.719   1.136   0.026  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.572   2.078   0.260  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.143   1.260   2.332  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.502  -0.510   1.886  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.780   0.711   1.964  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.298   1.161  -1.396  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.244   0.422  -0.147  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.163   0.661   1.379  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.395   3.720  -1.437  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.630   1.747  -0.362  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.592   2.584  -1.933  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.950   4.408   1.648  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.126   2.178   1.526  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.647   4.701   0.682  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.591   3.700   1.197  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.725   2.272   0.530  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.786   2.532   2.361  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.703   3.575   3.357  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.198   4.496   3.180  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.696   5.303   2.710  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.998   1.165  -1.455  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.352   0.131  -0.666  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.333  -0.965  -2.538  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.158  -2.035  -1.150  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.018  -2.598  -2.312  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.561  -1.288  -0.083  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.228  -2.503   0.308  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.588  -2.909  -0.764  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.539  -0.168  -3.321  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.801  -0.230  -1.947  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.724  -1.457  -3.199  0.00  0.00           H+0
HETATM   82  H   UNK     0      -3.080  -1.970   2.290  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.965  -0.425   0.752  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.217  -0.270   2.936  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.410  -1.466   3.457  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.101  -2.079   2.798  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.129  -3.109  -1.192  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.617  -1.631   1.001  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.576  -3.969   1.470  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.332  -4.825  -0.822  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.522  -4.596  -1.172  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.107  -5.680   0.106  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.193  -4.235   1.234  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.426  -2.994   2.309  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.127  -2.522   0.664  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   46   47                                             
CONECT    3    2    4   48   49                                             
CONECT    4    3    5   50   51                                             
CONECT    5    4    6    7   52                                             
CONECT    6    5   53   54   55                                             
CONECT    7    5    8   42   56                                             
CONECT    8    7    9   57   58                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   59                                                  
CONECT   12   11   13   60   61                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   62                                                  
CONECT   16   15   17   20   63                                             
CONECT   17   16   18   19   64                                             
CONECT   18   17   65   66   67                                             
CONECT   19   17   68   69   70                                             
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   71                                                  
CONECT   23   22   24   28   72                                             
CONECT   24   23   25   73   74                                             
CONECT   25   24   26   27   75                                             
CONECT   26   25   76   77   78                                             
CONECT   27   25   79   80   81                                             
CONECT   28   23   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   82                                                  
CONECT   31   30   32   33   83                                             
CONECT   32   31   84   85   86                                             
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   87                                                  
CONECT   36   35   37   40   88                                             
CONECT   37   36   38   39   89                                             
CONECT   38   37   90   91   92                                             
CONECT   39   37   93   94   95                                             
CONECT   40   36   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    7                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    2                                                            
CONECT   47    2                                                            
CONECT   48    3                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    4                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   22                                                            
CONECT   72   23                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   38                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  190    0
END

RDKit          3D

95 95  0  0  0  0  0  0  0  0999 V2000
    7.3702   -0.4017   -2.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5754   -0.9354   -1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2402   -0.8496   -0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    0.5959   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    0.9439    0.2290 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6988    0.5386    1.6769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    0.5099   -0.4673 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1055    0.9225    0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.4079    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6399    3.1997    0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    3.0019   -0.7587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910    2.6998   -0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    3.8528   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7738    4.9928   -0.7206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0715    3.7996    0.7777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    2.9888    0.7938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4528    3.8119    1.3165 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7280    3.0030    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015    4.3250    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880    2.5228   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    3.4419   -1.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0965    1.2176   -0.8857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -0.0286   -0.5803 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7604   -1.1569   -1.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1400   -1.6185   -1.7075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8680   -2.0913   -0.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0435   -0.7944   -2.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6508   -0.4631    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6693   -0.0649    1.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407   -1.2870    1.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -1.3025    1.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6345   -1.2491    2.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -2.5168    0.5865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -3.5017    0.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -2.6819   -0.2204 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5828   -2.3239    0.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2486   -3.6001    0.6400 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2994   -4.6829   -0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -3.2858    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.7220   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9868   -2.1688   -2.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2954   -0.7977   -0.8976 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0185   -0.9605   -3.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6744    0.6732   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3023   -0.5228   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9723   -1.9610   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576   -0.2307   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -1.2438    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918   -1.4798   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894    0.9652   -1.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188    1.1363    0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715    2.0784    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427    1.2595    2.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018   -0.5100    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7797    0.7113    1.9639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    1.1605   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    0.4222   -0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.6609    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.7205   -1.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298    1.7466   -0.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    2.5843   -1.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9504    4.4077    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261    2.1780    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6470    4.7012    0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5914    3.7002    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7246    2.2717    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7857    2.5324    2.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7027    3.5754    3.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1978    4.4961    3.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    5.3035    2.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9978    1.1648   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.1307   -0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331   -0.9654   -2.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1575   -2.0351   -1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0177   -2.5977   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5615   -1.2881   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2279   -2.5027    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5878   -2.9094   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393   -0.1678   -3.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8010   -0.2304   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7245   -1.4567   -3.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -1.9697    2.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645   -0.4250    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2171   -0.2699    2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4100   -1.4659    3.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1014   -2.0791    2.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1288   -3.1089   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   -1.6305    1.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5759   -3.9689    1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -4.8253   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -4.5957   -1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073   -5.6802    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -4.2353    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262   -2.9942    2.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1270   -2.5221    0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 16 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 25 27  1  0
 23 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 36 40  1  0
 40 41  2  0
 40 42  1  0
 42  7  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  2 47  1  0
  3 48  1  0
  3 49  1  0
  4 50  1  0
  4 51  1  0
  5 52  1  1
  6 53  1  0
  6 54  1  0
  6 55  1  0
  7 56  1  6
  8 57  1  0
  8 58  1  0
 11 59  1  0
 12 60  1  0
 12 61  1  0
 15 62  1  0
 16 63  1  1
 17 64  1  6
 18 65  1  0
 18 66  1  0
 18 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 22 71  1  0
 23 72  1  1
 24 73  1  0
 24 74  1  0
 25 75  1  6
 26 76  1  0
 26 77  1  0
 26 78  1  0
 27 79  1  0
 27 80  1  0
 27 81  1  0
 30 82  1  0
 31 83  1  6
 32 84  1  0
 32 85  1  0
 32 86  1  0
 35 87  1  0
 36 88  1  1
 37 89  1  1
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₅₃N₅O₇

Average Mass

595.7820 Da

Monoisotopic Mass

595.39450 Da

IUPAC Name

(3S,6S,9R,12S)-19-(hexan-2-yl)-6-methyl-9-(2-methylpropyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

Traditional Name

iso-isariin B

CAS Registry Number

Not Available

SMILES

CCCCC(C)C1CC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C30H53N5O7/c1-10-11-12-19(8)22-14-23(36)31-15-24(37)34-25(17(4)5)29(40)33-21(13-16(2)3)28(39)32-20(9)27(38)35-26(18(6)7)30(41)42-22/h16-22,25-26H,10-15H2,1-9H3,(H,31,36)(H,32,39)(H,33,40)(H,34,37)(H,35,38)/t19?,20-,21+,22?,25-,26-/m0/s1

InChI Key

DSWZWPQYGALTJZ-WVHJPHLBSA-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 felina	NPAtlas	21438588

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	2.64	ALOGPS
logP	2.28	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.8 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.43 m³·mol⁻¹	ChemAxon
Polarizability	65.73 Å³	ChemAxon
Number of Rings	1	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

NPA018120

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32674942

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

52951056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Langenfeld A, Blond A, Gueye S, Herson P, Nay B, Dupont J, Prado S: Insecticidal cyclodepsipeptides from Beauveria felina. J Nat Prod. 2011 Apr 25;74(4):825-30. doi: 10.1021/np100890n. Epub 2011 Mar 25. [PubMed:21438588 ]
Liang M, Lyu HN, Ma ZY, Li EW, Cai L, Yin WB: Genomics-driven discovery of a new cyclodepsipeptide from the guanophilic fungus Amphichorda guana. Org Biomol Chem. 2021 Mar 11;19(9):1960-1964. doi: 10.1039/d1ob00100k. [PubMed:33599675 ]

Showing NP-Card for Iso-isariin B (NP0009869)

MOL for NP0009869 (Iso-isariin B)

3D MOL for NP0009869 (Iso-isariin B)

3D SDF for NP0009869 (Iso-isariin B)

3D-SDF for NP0009869 (Iso-isariin B)

PDB for NP0009869 (Iso-isariin B)

3D PDB for NP0009869 (Iso-isariin B)

SMILES for NP0009869 (Iso-isariin B)

INCHI for NP0009869 (Iso-isariin B)

Structure for NP0009869 (Iso-isariin B)

3D Structure for NP0009869 (Iso-isariin B)