Np mrd loader

Showing NP-Card for Chivosazol (NP0022291)

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Record Information
Version2.0
Created at2021-01-06 07:30:04 UTC
Updated at2021-07-15 17:38:38 UTC
NP-MRD IDNP0022291
Secondary Accession NumbersNone
Natural Product Identification
Common NameChivosazol
Provided ByNPAtlasNPAtlas Logo
Description Chivosazol is found in Polyangium cellulosum So ce12 and Sorangium. Chivosazol was first documented in 1995 (PMID: 7592063). Based on a literature review very few articles have been published on (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-{[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]Tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0022291 (Chivosazol)


  Mrv1652307042108063D          

133135  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0022291 (Chivosazol)

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0022291 (Chivosazol)


  Mrv1652307042108063D          

133135  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0022291

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C([H])\C2=C([H])OC(=N2)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12-,14-11-,21-15-,22-16-,23-19-,24-17-,25-20-,26-18-,31-27-/t32-,33-,34+,35+,36-,37+,39-,40+,41+,42+,44+,45-,46-,47+,49+/m0/s1

> <INCHI_KEY>
OVMUGRSUGHRYEC-HMDWBNIJSA-N

> <FORMULA>
C49H71NO12

> <MOLECULAR_WEIGHT>
866.102

> <EXACT_MASS>
865.49762673

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.79020168475157

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R,6Z,8Z,10Z,12S,13S,16Z,18Z,20Z,22Z,24S,25R,26Z,28Z)-13-[(2R,3R,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-{[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <ALOGPS_LOGP>
6.39

> <JCHEM_LOGP>
6.193170554000001

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.475670816458528

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.111167818041338

> <JCHEM_PKA_STRONGEST_BASIC>
0.11992040480712052

> <JCHEM_POLAR_SURFACE_AREA>
179.39999999999998

> <JCHEM_REFRACTIVITY>
248.89790000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5R,6Z,8Z,10Z,12S,13S,16Z,18Z,20Z,22Z,24S,25R,26Z,28Z)-13-[(2R,3R,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-{[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0022291 (Chivosazol)

     RDKit          3D

133135  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0022291 (Chivosazol)

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      -1.335   5.582   3.197  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.378   5.005   2.341  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.641   5.205   1.011  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.840   3.946   0.205  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.186   3.304   0.565  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.163   4.089   0.001  0.00  0.00           O+0
HETATM    7  C   UNK     0      -2.165   1.913   0.007  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.188   1.452  -0.650  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.549   1.903  -0.387  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.972   2.182   0.839  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.452   1.501   2.010  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.241   0.196   2.086  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.093  -0.739   1.311  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.471  -0.662   1.988  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.576  -2.140   1.341  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.938  -2.879  -0.007  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.329  -2.126  -1.135  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.380  -3.182  -0.043  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.707  -4.003   1.119  0.00  0.00           O+0
HETATM   20  C   UNK     0      -6.955  -3.950  -1.156  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.816  -3.343  -2.512  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.473  -4.265  -3.559  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.410  -2.078  -2.588  0.00  0.00           O+0
HETATM   24  O   UNK     0      -3.257  -2.370   1.542  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.191  -2.156   2.309  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.156  -2.549   3.579  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.924  -1.496   1.965  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.015  -1.911   1.139  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.201  -2.945   0.162  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.968  -2.862  -0.911  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.874  -1.851  -1.948  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.147  -1.709  -2.792  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.525  -2.019  -2.465  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.329  -3.013  -3.280  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.149  -1.445  -1.459  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.962  -0.004  -1.121  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.961   0.895  -2.334  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.991   0.462  -0.138  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.552  -0.656   0.463  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.932  -0.670   0.459  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.326  -0.567   1.779  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.491  -1.136   2.158  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.135  -0.332   3.323  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.569  -1.304   1.155  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.327  -2.446   1.523  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.084  -1.585  -0.245  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.293  -0.501  -1.092  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.004  -0.931  -2.197  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.583  -1.862  -0.150  0.00  0.00           C+0
HETATM   50  O   UNK     0       5.428  -2.947   0.693  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.932  -4.089   0.141  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.228   1.163   0.966  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.870   1.792   1.931  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.129   2.453   1.666  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.314   3.183   0.580  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.255   3.977  -0.024  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.973   4.221  -1.350  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.924   5.001  -1.417  0.00  0.00           O+0
HETATM   59  C   UNK     0       1.507   5.278  -0.194  0.00  0.00           C+0
HETATM   60  N   UNK     0       2.317   4.654   0.659  0.00  0.00           N+0
HETATM   61  C   UNK     0       0.392   6.093   0.347  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.303   6.847  -0.764  0.00  0.00           C+0
HETATM   63  H   UNK     0      -1.324   6.690   2.981  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.079   5.369   4.241  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.348   5.259   2.900  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.609   5.787   0.967  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.811   4.245  -0.872  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.028   3.221   0.412  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.195   3.241   1.659  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.439   4.792   0.638  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.276   1.328   0.176  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.046   0.706  -1.426  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.263   2.020  -1.212  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.733   2.962   0.905  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.227   2.093   2.885  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.467  -0.213   2.706  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.254  -0.360   0.278  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.444   0.048   2.873  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.234  -0.207   1.323  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.786  -1.615   2.425  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.301  -2.695   2.034  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.390  -3.866   0.047  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.487  -1.508  -0.650  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.772  -2.811  -1.788  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.988  -1.403  -1.654  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.957  -2.254   0.143  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.094  -4.758   1.152  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.567  -4.995  -1.242  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.072  -4.121  -1.004  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.761  -3.274  -2.832  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.668  -3.715  -4.491  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.411  -4.610  -3.104  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.791  -5.115  -3.675  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.154  -2.084  -1.943  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.702  -0.526   2.460  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.048  -1.461   1.194  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.333  -3.918   0.275  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.731  -3.671  -0.954  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.690  -1.156  -2.091  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.034  -1.353  -3.846  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.834  -3.195  -4.280  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.333  -2.672  -3.515  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.289  -3.991  -2.764  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.806  -2.016  -0.864  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.961   0.094  -0.672  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.135   1.612  -2.358  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.966   0.295  -3.289  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.906   1.475  -2.346  0.00  0.00           H+0
HETATM  109  H   UNK     0       3.736   1.143  -0.566  0.00  0.00           H+0
HETATM  110  H   UNK     0       5.363   0.236  -0.035  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.282  -2.149   2.627  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.643   0.559   2.892  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.327   0.003   3.979  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.894  -0.967   3.814  0.00  0.00           H+0
HETATM  115  H   UNK     0       8.307  -0.464   1.160  0.00  0.00           H+0
HETATM  116  H   UNK     0       8.826  -2.704   0.712  0.00  0.00           H+0
HETATM  117  H   UNK     0       7.543  -2.485  -0.697  0.00  0.00           H+0
HETATM  118  H   UNK     0       7.444  -1.722  -2.750  0.00  0.00           H+0
HETATM  119  H   UNK     0       8.194  -0.110  -2.922  0.00  0.00           H+0
HETATM  120  H   UNK     0       8.947  -1.381  -1.830  0.00  0.00           H+0
HETATM  121  H   UNK     0       5.216  -2.156  -1.155  0.00  0.00           H+0
HETATM  122  H   UNK     0       4.888  -4.847   0.983  0.00  0.00           H+0
HETATM  123  H   UNK     0       5.730  -4.505  -0.536  0.00  0.00           H+0
HETATM  124  H   UNK     0       3.977  -3.975  -0.356  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.145   1.175   1.007  0.00  0.00           H+0
HETATM  126  H   UNK     0       2.431   1.794   2.918  0.00  0.00           H+0
HETATM  127  H   UNK     0       4.963   2.369   2.378  0.00  0.00           H+0
HETATM  128  H   UNK     0       5.325   3.158   0.145  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.503   3.851  -2.212  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.798   6.802   1.124  0.00  0.00           H+0
HETATM  131  H   UNK     0      -1.400   6.920  -0.571  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.181   6.323  -1.729  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.108   7.888  -0.830  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   61   66                                             
CONECT    4    3    5   67   68                                             
CONECT    5    4    6    7   69                                             
CONECT    6    5   70                                                       
CONECT    7    5    8   71                                                  
CONECT    8    7    9   72                                                  
CONECT    9    8   10   73                                                  
CONECT   10    9   11   74                                                  
CONECT   11   10   12   75                                                  
CONECT   12   11   13   76                                                  
CONECT   13   12   14   15   77                                             
CONECT   14   13   78   79   80                                             
CONECT   15   13   16   24   81                                             
CONECT   16   15   17   18   82                                             
CONECT   17   16   83   84   85                                             
CONECT   18   16   19   20   86                                             
CONECT   19   18   87                                                       
CONECT   20   18   21   88   89                                             
CONECT   21   20   22   23   90                                             
CONECT   22   21   91   92   93                                             
CONECT   23   21   94                                                       
CONECT   24   15   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   95                                                  
CONECT   28   27   29   96                                                  
CONECT   29   28   30   97                                                  
CONECT   30   29   31   98                                                  
CONECT   31   30   32   99                                                  
CONECT   32   31   33  100                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33  101  102  103                                             
CONECT   35   33   36  104                                                  
CONECT   36   35   37   38  105                                             
CONECT   37   36  106  107  108                                             
CONECT   38   36   39   52  109                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   49  110                                             
CONECT   41   40   42                                                       
CONECT   42   41   43   44  111                                             
CONECT   43   42  112  113  114                                             
CONECT   44   42   45   46  115                                             
CONECT   45   44  116                                                       
CONECT   46   44   47   49  117                                             
CONECT   47   46   48                                                       
CONECT   48   47  118  119  120                                             
CONECT   49   46   50   40  121                                             
CONECT   50   49   51                                                       
CONECT   51   50  122  123  124                                             
CONECT   52   38   53  125                                                  
CONECT   53   52   54  126                                                  
CONECT   54   53   55  127                                                  
CONECT   55   54   56  128                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58  129                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59   56                                                       
CONECT   61   59   62    3  130                                             
CONECT   62   61  131  132  133                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    3                                                            
CONECT   67    4                                                            
CONECT   68    4                                                            
CONECT   69    5                                                            
CONECT   70    6                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   16                                                            
CONECT   83   17                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   18                                                            
CONECT   87   19                                                            
CONECT   88   20                                                            
CONECT   89   20                                                            
CONECT   90   21                                                            
CONECT   91   22                                                            
CONECT   92   22                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   34                                                            
CONECT  102   34                                                            
CONECT  103   34                                                            
CONECT  104   35                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   37                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   40                                                            
CONECT  111   42                                                            
CONECT  112   43                                                            
CONECT  113   43                                                            
CONECT  114   43                                                            
CONECT  115   44                                                            
CONECT  116   45                                                            
CONECT  117   46                                                            
CONECT  118   48                                                            
CONECT  119   48                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   51                                                            
CONECT  123   51                                                            
CONECT  124   51                                                            
CONECT  125   52                                                            
CONECT  126   53                                                            
CONECT  127   54                                                            
CONECT  128   55                                                            
CONECT  129   57                                                            
CONECT  130   61                                                            
CONECT  131   62                                                            
CONECT  132   62                                                            
CONECT  133   62                                                            
MASTER        0    0    0    0    0    0    0    0  133    0  270    0
END
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3D PDB for NP0022291 (Chivosazol)

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SMILES for NP0022291 (Chivosazol)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C(\[H])/C(=C([H])\[C@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]2([H])OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C([H])\C2=C([H])OC(=N2)[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/[C@]1([H])C([H])([H])[H])/C([H])([H])[H]
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INCHI for NP0022291 (Chivosazol)
InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12-,14-11-,21-15-,22-16-,23-19-,24-17-,25-20-,26-18-,31-27-/t32-,33-,34+,35+,36-,37+,39-,40+,41+,42+,44+,45-,46-,47+,49+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC49H71NO12
Average Mass866.1020 Da
Monoisotopic Mass865.49763 Da
IUPAC Name(2S,3R,5R,6Z,8Z,10Z,12S,13S,16Z,18Z,20Z,22Z,24S,25R,26Z,28Z)-13-[(2R,3R,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-{[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
Traditional Name(2S,3R,5R,6Z,8Z,10Z,12S,13S,16Z,18Z,20Z,22Z,24S,25R,26Z,28Z)-13-[(2R,3R,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-{[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
CAS Registry NumberNot Available
SMILES
CO[C@H]1[C@@H](OC2\C=C/C=C\C3=COC(=N3)C(C)C(CC(O)\C=C/C=C\C=C/C(C)C(OC(=O)\C=C/C=C\C=C/C(/C)=C\C2C)C(C)C(O)CC(C)O)OC)O[C@H](C)[C@@H](O)[C@@H]1OC
InChI Identifier
InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12-,14-11-,21-15-,22-16-,23-19-,24-17-,25-20-,26-18-,31-27-/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49-/m1/s1
InChI KeyOVMUGRSUGHRYEC-HMDWBNIJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Polyangium cellulosum So ce12Bacteria
SorangiumNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.39ALOGPS
logP6.19ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)13.11ChemAxon
pKa (Strongest Basic)0.12ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area179.4 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity248.9 m³·mol⁻¹ChemAxon
Polarizability94.79 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA015768  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8616095  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22829209  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Irschik H, Jansen R, Gerth K, Hofle G, Reichenbach H: Chivosazol A, a new inhibitor of eukaryotic organisms isolated from myxobacteria. J Antibiot (Tokyo). 1995 Sep;48(9):962-6. doi: 10.7164/antibiotics.48.962. [PubMed:7592063  ]