NP-MRD: Showing NP-Card for Pseudoxylallemycin B (NP0015500)

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Record Information

Version

2.0

Created at

2021-01-06 00:40:49 UTC

Updated at

2021-07-15 17:20:08 UTC

NP-MRD ID

NP0015500

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pseudoxylallemycin B

Provided By

NPAtlas

Description

Pseudoxylallemycin B is found in Pseudoxylaria sp. X802. Based on a literature review very few articles have been published on (3S,6S,9S,12S)-3,9-bis({[4-(buta-2,3-dien-1-yloxy)phenyl]methyl})-5,11-dihydroxy-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododeca-4,10-diene-2,8-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107113D          

102104  0  0  0  0            999 V2000
   -9.6969   -0.7268    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -0.2525   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274    0.0771   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641   -0.8829   -3.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2798   -1.5520   -2.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -0.9012   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -1.6272   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -0.9964    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.3724    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.0494    1.4333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1924    1.0333    1.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4318    1.7387    2.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    1.4630    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    2.4172    2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.1064    2.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0119   -1.3609    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3990   -1.7213    2.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4185   -2.1622   -0.2995 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.1079    0.0578   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348   -0.1035   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    0.5719   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    1.4667   -1.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9104    2.0608   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    1.7311   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3431    1.3582    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7338   -1.6383    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3647    0.0019   -1.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2948   -0.5241    6.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2865    0.7418   -2.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7232   -1.1319    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107113D          

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M  END
> <DATABASE_ID>
NP0015500

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H52N4O6/c1-9-11-21-49-31-17-13-29(14-18-31)25-33-39(47)43(7)36(24-28(5)6)38(46)42-34(26-30-15-19-32(20-16-30)50-22-12-10-2)40(48)44(8)35(23-27(3)4)37(45)41-33/h11-20,27-28,33-36H,1-2,21-26H2,3-8H3,(H,41,45)(H,42,46)/t33-,34-,35-,36-/m0/s1

> <INCHI_KEY>
QWMKZQLCKVCIIN-ZYADHFCISA-N

> <FORMULA>
C40H52N4O6

> <MOLECULAR_WEIGHT>
684.878

> <EXACT_MASS>
684.38868541

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
76.430180207299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,12S)-3,9-bis({[4-(buta-2,3-dien-1-yloxy)phenyl]methyl})-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
5.743150299999998

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.455828058450539

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.900738421611791

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9908667571753957

> <JCHEM_POLAR_SURFACE_AREA>
117.28

> <JCHEM_REFRACTIVITY>
195.3834

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,12S)-3,9-bis({[4-(buta-2,3-dien-1-yloxy)phenyl]methyl})-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 49101  1  0
 50102  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      -9.697  -0.727   0.023  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.347  -0.253  -1.156  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.927   0.077  -2.352  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.064  -0.883  -3.055  0.00  0.00           C+0
HETATM    5  O   UNK     0      -7.280  -1.552  -2.090  0.00  0.00           O+0
HETATM    6  C   UNK     0      -6.383  -0.901  -1.235  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.648  -1.627  -0.307  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.764  -0.996   0.538  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.561   0.372   0.510  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.637   1.049   1.433  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.192   1.033   1.015  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.432   1.739   2.051  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.094   1.463   2.383  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.755   2.417   2.453  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.417   0.106   2.667  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.205  -0.230   4.156  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.229  -0.223   4.560  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.249  -0.537   6.067  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.012  -1.361   3.921  0.00  0.00           C+0
HETATM   20  N   UNK     0       1.845   0.001   2.465  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.710   0.982   3.124  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.495  -1.019   1.701  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.399  -1.721   2.307  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.265  -1.379   0.303  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.418  -2.162  -0.300  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.698  -1.500  -0.357  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.921  -0.618  -1.430  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.108   0.058  -1.586  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.135  -0.104  -0.689  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.346   0.572  -0.820  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.591   1.467  -1.884  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.910   2.061  -1.798  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.671   1.731  -0.792  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.343   1.358   0.282  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.943  -0.963   0.371  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.734  -1.638   0.510  0.00  0.00           C+0
HETATM   37  N   UNK     0       2.096  -0.227  -0.585  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.093  -0.043  -1.558  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.492   0.105  -2.773  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.365   0.002  -1.324  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.249  -0.820  -2.136  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.379  -0.726  -3.583  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.800   0.607  -4.133  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.313  -1.332  -4.442  0.00  0.00           C+0
HETATM   45  N   UNK     0      -0.821   1.369  -1.119  0.00  0.00           N+0
HETATM   46  C   UNK     0      -0.157   2.431  -1.840  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.872   1.692  -0.241  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.601   2.676  -0.619  0.00  0.00           O+0
HETATM   49  C   UNK     0      -5.293   1.076  -0.411  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.189   0.457  -1.269  0.00  0.00           C+0
HETATM   51  H   UNK     0      -9.031  -0.487   0.809  0.00  0.00           H+0
HETATM   52  H   UNK     0     -10.599  -1.287   0.025  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.270   1.020  -2.673  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.350  -0.352  -3.710  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.670  -1.590  -3.647  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.799  -2.683  -0.278  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.216  -1.622   1.245  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.655   0.521   2.436  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.935   2.106   1.634  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.883  -0.032   1.064  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.928   2.498   2.562  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.134  -0.624   2.056  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.739   0.470   4.814  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.582  -1.281   4.265  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.781   0.695   4.420  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.717   0.265   6.631  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.295  -0.524   6.450  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.764  -1.493   6.260  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.084  -1.121   4.037  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.745  -1.554   2.882  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.858  -2.284   4.557  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.012   1.790   2.426  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.660   0.512   3.463  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.258   1.466   3.988  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.378  -2.041   0.272  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.478  -3.116   0.267  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.095  -2.427  -1.348  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.143  -0.455  -2.180  0.00  0.00           H+0
HETATM   79  H   UNK     0       6.287   0.742  -2.417  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.408   0.989  -2.875  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.821   2.283  -1.800  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.364   2.756  -2.464  0.00  0.00           H+0
HETATM   83  H   UNK     0      11.196   1.965   1.134  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.937   0.497   0.131  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.723  -1.132   1.112  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.667  -2.310   1.335  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.830   0.536  -0.471  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.471  -0.438  -0.270  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.997  -1.905  -1.894  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.290  -0.739  -1.672  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.309  -1.388  -3.812  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.368   1.236  -3.450  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.426   0.438  -5.032  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.930   1.194  -4.525  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.253  -0.569  -5.054  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.765  -1.977  -5.271  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.352  -2.049  -3.921  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.512   2.969  -1.117  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.361   2.131  -2.750  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.892   3.234  -2.148  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.201   2.151  -0.484  0.00  0.00           H+0
HETATM  102  H   UNK     0      -6.730   1.063  -1.965  0.00  0.00           H+0
CONECT    1    2   51   52                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   53                                                  
CONECT    4    3    5   54   55                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   50                                                  
CONECT    7    6    8   56                                                  
CONECT    8    7    9   57                                                  
CONECT    9    8   10   49                                                  
CONECT   10    9   11   58   59                                             
CONECT   11   10   12   47   60                                             
CONECT   12   11   13   61                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20   62                                             
CONECT   16   15   17   63   64                                             
CONECT   17   16   18   19   65                                             
CONECT   18   17   66   67   68                                             
CONECT   19   17   69   70   71                                             
CONECT   20   15   21   22                                                  
CONECT   21   20   72   73   74                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37   75                                             
CONECT   25   24   26   76   77                                             
CONECT   26   25   27   36                                                  
CONECT   27   26   28   78                                                  
CONECT   28   27   29   79                                                  
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   80   81                                             
CONECT   32   31   33   82                                                  
CONECT   33   32   34                                                       
CONECT   34   33   83   84                                                  
CONECT   35   29   36   85                                                  
CONECT   36   35   26   86                                                  
CONECT   37   24   38   87                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45   88                                             
CONECT   41   40   42   89   90                                             
CONECT   42   41   43   44   91                                             
CONECT   43   42   92   93   94                                             
CONECT   44   42   95   96   97                                             
CONECT   45   40   46   47                                                  
CONECT   46   45   98   99  100                                             
CONECT   47   45   48   11                                                  
CONECT   48   47                                                            
CONECT   49    9   50  101                                                  
CONECT   50   49    6  102                                                  
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    4                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   36                                                            
CONECT   87   37                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   49                                                            
CONECT  102   50                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  208    0
END

RDKit          3D

102104  0  0  0  0  0  0  0  0999 V2000
   -9.6969   -0.7268    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3466   -0.2525   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9274    0.0771   -2.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641   -0.8829   -3.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2798   -1.5520   -2.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3834   -0.9012   -1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6483   -1.6272   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7638   -0.9964    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5606    0.3724    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6373    1.0494    1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924    1.0333    1.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4318    1.7387    2.0509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941    1.4630    2.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    2.4172    2.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    0.1064    2.6670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2047   -0.2295    4.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2293   -0.2231    4.5599 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2492   -0.5368    6.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.3609    3.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455    0.0009    2.4649 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7104    0.9821    3.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.0190    1.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3990   -1.7213    2.3065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -1.3793    0.3026 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4185   -2.1622   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6979   -1.4995   -0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -0.6184   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1079    0.0578   -1.5861 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348   -0.1035   -0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    0.5719   -0.8199 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5910    1.4667   -1.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9104    2.0608   -1.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6705    1.7311   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3431    1.3582    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9433   -0.9633    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -1.6383    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -0.2270   -0.5852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0933   -0.0426   -1.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.1048   -2.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647    0.0019   -1.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2493   -0.8196   -2.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.7263   -3.5831 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8004    0.6074   -4.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125   -1.3323   -4.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8207    1.3688   -1.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1568    2.4310   -1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.6925   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.6758   -0.6194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2930    1.0763   -0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887    0.4567   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0310   -0.4871    0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5994   -1.2868    0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2695    1.0199   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3501   -0.3515   -3.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6702   -1.5898   -3.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7991   -2.6829   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2156   -1.6222    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6554    0.5210    2.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9349    2.1057    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830   -0.0316    1.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    2.4976    2.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337   -0.6237    2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1956    1.9652    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    0.4968    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7232   -1.1319    1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -2.3102    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297    0.5364   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707   -0.4376   -0.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9972   -1.9045   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.7385   -1.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -1.3878   -3.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3682    1.2356   -3.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4258    0.4377   -5.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296    1.1943   -4.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526   -0.5686   -5.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -1.9770   -5.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.7296    1.0627   -1.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂N₄O₆

Average Mass

684.8780 Da

Monoisotopic Mass

684.38869 Da

IUPAC Name

(3S,6S,9S,12S)-3,9-bis({[4-(buta-2,3-dien-1-yloxy)phenyl]methyl})-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

Traditional Name

(3S,6S,9S,12S)-3,9-bis({[4-(buta-2,3-dien-1-yloxy)phenyl]methyl})-1,7-dimethyl-6,12-bis(2-methylpropyl)-1,4,7,10-tetraazacyclododecane-2,5,8,11-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N(C)C(=O)[C@H](CC2=CC=C(OCC=C=C)C=C2)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=C(OCC=C=C)C=C2)NC1=O

InChI Identifier

InChI=1S/C40H52N4O6/c1-9-11-21-49-31-17-13-29(14-18-31)25-33-39(47)43(7)36(24-28(5)6)38(46)42-34(26-30-15-19-32(20-16-30)50-22-12-10-2)40(48)44(8)35(23-27(3)4)37(45)41-33/h11-20,27-28,33-36H,1-2,21-26H2,3-8H3,(H,41,45)(H,42,46)/t33-,34-,35-,36-/m0/s1

InChI Key

QWMKZQLCKVCIIN-ZYADHFCISA-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
Pseudoxylaria sp. X802	NPAtlas	27341414

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.01	ALOGPS
logP	5.74	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	10.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.28 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	195.38 m³·mol⁻¹	ChemAxon
Polarizability	76.43 Å³	ChemAxon
Number of Rings	3	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

NPA018799

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pseudoxylallemycin B (NP0015500)

MOL for NP0015500 (Pseudoxylallemycin B)

3D MOL for NP0015500 (Pseudoxylallemycin B)

3D SDF for NP0015500 (Pseudoxylallemycin B)

3D-SDF for NP0015500 (Pseudoxylallemycin B)

PDB for NP0015500 (Pseudoxylallemycin B)

3D PDB for NP0015500 (Pseudoxylallemycin B)

SMILES for NP0015500 (Pseudoxylallemycin B)

INCHI for NP0015500 (Pseudoxylallemycin B)

Structure for NP0015500 (Pseudoxylallemycin B)

3D Structure for NP0015500 (Pseudoxylallemycin B)