NP-MRD: Showing NP-Card for Disorazol A (NP0022538)

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Record Information

Version

2.0

Created at

2021-01-06 07:42:40 UTC

Updated at

2021-07-15 17:39:19 UTC

NP-MRD ID

NP0022538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Disorazol A

Provided By

NPAtlas

Description

Disorazol A is found in Polyangium cellulosum strain No. So ce12 and Sorangium cellulosum. Disorazol A was first documented in 1995 (PMID: 7868386).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108083D          

109112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042108083D          

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M  END
> <DATABASE_ID>
NP0022538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(\[H])=C(/[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])OC(=O)C2=C([H])OC(=N2)\C([H])=C(\[H])/C(/[H])=C([H])\[C@@]2([H])O[C@]2([H])\C([H])=C([H])/C([H])([H])[C@@]([H])(OC(=O)C2=C([H])OC(=N2)C([H])([H])[C@@]([H])(OC([H])([H])[H])\C([H])=C(\[H])/C(/[H])=C(/[H])\C(\[H])=C([H])/C1([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C(\[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H54N2O10/c1-8-18-34(46)42(3,4)36-23-14-12-10-11-13-20-29(50-7)26-39-45-31(28-52-39)41(49)55-37(43(5,6)35(47)19-9-2)24-17-22-33-32(53-33)21-15-16-25-38-44-30(27-51-38)40(48)54-36/h8-22,25,27-29,32-37,46-47H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13-,21-15-,22-17-,25-16-/t29-,32+,33+,34+,35+,36+,37+/m0/s1

> <INCHI_KEY>
FRFRWOXVYJSPCG-NWQCHXIQSA-N

> <FORMULA>
C43H54N2O10

> <MOLECULAR_WEIGHT>
758.909

> <EXACT_MASS>
758.377845947

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
82.0136489276933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4Z,6R,8R,9Z,12R,20R,21Z,23Z,25Z,28R)-12,28-bis[(3R,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.1^{15,18}.0^{6,8}]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

> <ALOGPS_LOGP>
6.94

> <JCHEM_LOGP>
7.141963796

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.573316556804727

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.971256565476743

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5874649433673045

> <JCHEM_POLAR_SURFACE_AREA>
166.88

> <JCHEM_REFRACTIVITY>
216.1165

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4Z,6R,8R,9Z,12R,20R,21Z,23Z,25Z,28R)-12,28-bis[(3R,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.1^{15,18}.0^{6,8}]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
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  -10.9460   -0.8553   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1996   -1.0518   -1.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1674   -2.5006   -0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369   -2.0076   -0.8147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1764   -1.1814   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6713   -1.4626    1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6766   -2.7929    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -0.4420    0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6759   -3.4513    0.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7296   -0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -1.9889   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6587   -4.5982   -1.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0391   -5.5388    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0492   -3.1964    4.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  6  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 36 37  1  0
 29 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 50 53  1  0
 53 54  2  0
 53 55  1  0
 55  9  1  0
 25 21  1  0
 43 41  1  0
 52 48  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  3 60  1  0
  4 61  1  1
  5 62  1  0
  7 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  8 68  1  0
  9 69  1  1
 10 70  1  0
 10 71  1  0
 11 72  1  0
 12 73  1  0
 13 74  1  0
 14 75  1  0
 15 76  1  0
 16 77  1  0
 17 78  1  6
 19 79  1  0
 19 80  1  0
 19 81  1  0
 20 82  1  0
 20 83  1  0
 24 84  1  0
 29 85  1  1
 31 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 32 90  1  0
 32 91  1  0
 33 92  1  1
 34 93  1  0
 35 94  1  0
 36 95  1  0
 37 96  1  0
 37 97  1  0
 37 98  1  0
 38 99  1  0
 38100  1  0
 39101  1  0
 40102  1  0
 41103  1  6
 43104  1  1
 44105  1  0
 45106  1  0
 46107  1  0
 47108  1  0
 51109  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       8.514  -2.147  -3.306  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.775  -2.148  -2.010  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.903  -1.156  -1.125  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.183  -1.128   0.170  0.00  0.00           C+0
HETATM    5  O   UNK     0       7.974  -0.485   1.096  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.807  -0.450   0.026  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.021  -1.232  -0.966  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.069   0.938  -0.572  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.186  -0.286   1.371  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.837   0.300   1.458  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.549   1.452   0.608  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.565   2.713   1.066  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.090   3.000   2.414  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.023   2.426   2.931  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.057   1.690   2.140  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.602   2.194   1.009  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.226   3.605   0.836  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.836   4.494   1.691  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.423   5.502   0.899  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.280   3.705   1.138  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.995   3.596  -0.174  0.00  0.00           C+0
HETATM   22  N   UNK     0      -2.794   2.577  -0.474  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.290   2.752  -1.708  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.745   3.951  -2.158  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.985   4.400  -1.198  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.206   1.814  -2.348  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.808   2.257  -3.387  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.444   0.530  -1.905  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.758   0.167  -0.567  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.265   0.173  -0.472  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.714   1.580  -0.823  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.739  -0.071   0.953  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.943  -0.774  -1.404  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.664  -0.503  -2.728  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.414  -0.643  -1.199  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.264  -1.655  -1.299  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.719  -1.503  -1.091  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.138  -1.191  -0.360  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.900  -1.552   1.050  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.709  -2.013   1.407  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.503  -1.465   0.756  0.00  0.00           C+0
HETATM   42  O   UNK     0      -0.348  -1.668   1.626  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.454  -2.386   0.376  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.486  -1.800  -0.600  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.379  -2.520  -1.243  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.519  -3.955  -1.092  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.488  -4.550   0.086  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.039  -3.934   1.289  0.00  0.00           C+0
HETATM   49  N   UNK     0       3.160  -3.245   1.352  0.00  0.00           N+0
HETATM   50  C   UNK     0       3.362  -2.826   2.611  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.257  -3.321   3.323  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.497  -3.974   2.493  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.514  -2.044   3.046  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.683  -2.004   4.317  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.313  -1.430   2.175  0.00  0.00           O+0
HETATM   56  H   UNK     0       8.831  -1.094  -3.486  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.819  -2.502  -4.108  0.00  0.00           H+0
HETATM   58  H   UNK     0       9.392  -2.798  -3.177  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.092  -2.961  -1.720  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.585  -0.361  -1.432  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.059  -2.177   0.506  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.661  -0.599   2.031  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.455  -1.226  -1.984  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.930  -2.319  -0.681  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.974  -0.885  -1.081  0.00  0.00           H+0
HETATM   66  H   UNK     0       7.099   0.966  -1.017  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.050   1.734   0.165  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.394   1.180  -1.405  0.00  0.00           H+0
HETATM   69  H   UNK     0       5.872   0.469   1.906  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.741   0.685   2.527  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.014  -0.467   1.426  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.286   1.335  -0.456  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.938   3.488   0.412  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.621   3.716   3.022  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.888   2.514   4.008  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.700   0.707   2.487  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.487   1.536   0.149  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.373   3.892  -0.242  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.174   5.096   0.198  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.833   6.270   1.559  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.557   5.962   0.354  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.486   4.688   1.615  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.532   2.864   1.790  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.927   4.422  -3.139  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.329   0.872   0.137  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.005   1.589  -1.886  0.00  0.00           H+0
HETATM   87  H   UNK     0      -7.638   1.786  -0.247  0.00  0.00           H+0
HETATM   88  H   UNK     0      -5.924   2.323  -0.587  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.927  -1.143   1.150  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.754   0.409   1.109  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.102   0.431   1.708  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.716  -1.842  -1.193  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.469  -0.221  -3.243  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.862   0.324  -0.952  0.00  0.00           H+0
HETATM   95  H   UNK     0      -8.864  -2.625  -1.542  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.946  -0.855  -0.196  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.200  -1.052  -1.973  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.167  -2.501  -0.888  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.737  -2.008  -0.815  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.176  -1.181  -0.894  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.671  -1.463   1.839  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.677  -2.793   2.189  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.495  -0.442   0.370  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.676  -3.451   0.413  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.423  -0.730  -0.783  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.031  -1.989  -1.925  0.00  0.00           H+0
HETATM  107  H   UNK     0       1.659  -4.598  -1.956  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.039  -5.539   0.198  0.00  0.00           H+0
HETATM  109  H   UNK     0       2.049  -3.196   4.375  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59                                                  
CONECT    3    2    4   60                                                  
CONECT    4    3    5    6   61                                             
CONECT    5    4   62                                                       
CONECT    6    4    7    8    9                                             
CONECT    7    6   63   64   65                                             
CONECT    8    6   66   67   68                                             
CONECT    9    6   10   55   69                                             
CONECT   10    9   11   70   71                                             
CONECT   11   10   12   72                                                  
CONECT   12   11   13   73                                                  
CONECT   13   12   14   74                                                  
CONECT   14   13   15   75                                                  
CONECT   15   14   16   76                                                  
CONECT   16   15   17   77                                                  
CONECT   17   16   18   20   78                                             
CONECT   18   17   19                                                       
CONECT   19   18   79   80   81                                             
CONECT   20   17   21   82   83                                             
CONECT   21   20   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   26                                                  
CONECT   24   23   25   84                                                  
CONECT   25   24   21                                                       
CONECT   26   23   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   38   85                                             
CONECT   30   29   31   32   33                                             
CONECT   31   30   86   87   88                                             
CONECT   32   30   89   90   91                                             
CONECT   33   30   34   35   92                                             
CONECT   34   33   93                                                       
CONECT   35   33   36   94                                                  
CONECT   36   35   37   95                                                  
CONECT   37   36   96   97   98                                             
CONECT   38   29   39   99  100                                             
CONECT   39   38   40  101                                                  
CONECT   40   39   41  102                                                  
CONECT   41   40   42   43  103                                             
CONECT   42   41   43                                                       
CONECT   43   42   44   41  104                                             
CONECT   44   43   45  105                                                  
CONECT   45   44   46  106                                                  
CONECT   46   45   47  107                                                  
CONECT   47   46   48  108                                                  
CONECT   48   47   49   52                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52  109                                                  
CONECT   52   51   48                                                       
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    9                                                       
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    7                                                            
CONECT   66    8                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   10                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   24                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   32                                                            
CONECT   90   32                                                            
CONECT   91   32                                                            
CONECT   92   33                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   36                                                            
CONECT   96   37                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   40                                                            
CONECT  103   41                                                            
CONECT  104   43                                                            
CONECT  105   44                                                            
CONECT  106   45                                                            
CONECT  107   46                                                            
CONECT  108   47                                                            
CONECT  109   51                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
    8.5144   -2.1466   -3.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7748   -2.1484   -2.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029   -1.1557   -1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1828   -1.1278    0.1702 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9739   -0.4847    1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8072   -0.4501    0.0258 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0211   -1.2321   -0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0692    0.9379   -0.5716 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858   -0.2863    1.3711 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8369    0.3003    1.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486    1.4522    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651    2.7128    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    3.0004    2.4137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    2.4262    2.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₃H₅₄N₂O₁₀

Average Mass

758.9090 Da

Monoisotopic Mass

758.37785 Da

IUPAC Name

(2Z,4Z,6R,8R,9Z,12R,20R,21Z,23Z,25Z,28R)-12,28-bis[(3R,4E)-3-hydroxy-2-methylhex-4-en-2-yl]-20-methoxy-7,13,17,29,33-pentaoxa-34,35-diazatetracyclo[29.2.1.1^{15,18}.0^{6,8}]pentatriaconta-1(34),2,4,9,15,18(35),21,23,25,31-decaene-14,30-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC2=NC(=CO2)C(=O)OC(C\C=C/C2OC2\C=C/C=C\C2=NC(=CO2)C(=O)OC(C\C=C/C=C\C=C/1)C(C)(C)C(O)\C=C\C)C(C)(C)C(O)\C=C\C

InChI Identifier

InChI=1S/C43H54N2O10/c1-8-18-34(46)42(3,4)36-23-14-12-10-11-13-20-29(50-7)26-39-45-31(28-52-39)41(49)55-37(43(5,6)35(47)19-9-2)24-17-22-33-32(53-33)21-15-16-25-38-44-30(27-51-38)40(48)54-36/h8-22,25,27-29,32-37,46-47H,23-24,26H2,1-7H3/b11-10-,14-12-,18-8+,19-9+,20-13-,21-15-,22-17-,25-16-

InChI Key

FRFRWOXVYJSPCG-NWQCHXIQSA-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
Polyangium cellulosum strain No. So ce12	Bacteria	KNApSAcK
Sorangium cellulosum	NPAtlas	7868386

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	6.94	ALOGPS
logP	7.14	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	13.97	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	166.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	216.12 m³·mol⁻¹	ChemAxon
Polarizability	82.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Irschik H, Jansen R, Gerth K, Hofle G, Reichenbach H: Disorazol A, an efficient inhibitor of eukaryotic organisms isolated from myxobacteria. J Antibiot (Tokyo). 1995 Jan;48(1):31-5. doi: 10.7164/antibiotics.48.31. [PubMed:7868386 ]

Showing NP-Card for Disorazol A (NP0022538)

MOL for NP0022538 (Disorazol A)

3D MOL for NP0022538 (Disorazol A)

3D SDF for NP0022538 (Disorazol A)

3D-SDF for NP0022538 (Disorazol A)

PDB for NP0022538 (Disorazol A)

3D PDB for NP0022538 (Disorazol A)

SMILES for NP0022538 (Disorazol A)

INCHI for NP0022538 (Disorazol A)

Structure for NP0022538 (Disorazol A)

3D Structure for NP0022538 (Disorazol A)