Np mrd loader

Showing NP-Card for Neomaclafungin I (NP0011221)

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Record Information
Version2.0
Created at2021-01-05 20:59:21 UTC
Updated at2021-07-15 17:08:18 UTC
NP-MRD IDNP0011221
Secondary Accession NumbersNone
Natural Product Identification
Common NameNeomaclafungin I
Provided ByNPAtlasNPAtlas Logo
Description Neomaclafungin I is found in Actinoalloteichus.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0011221 (Neomaclafungin I)


  Mrv1652307012121373D          

136138  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0011221 (Neomaclafungin I)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0011221 (Neomaclafungin I)


  Mrv1652307012121373D          

136138  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0011221

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/b13-12-,17-15-,23-20-/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1

> <INCHI_KEY>
QLIMWTMFHLCREQ-LAWMMRLKSA-N

> <FORMULA>
C46H80O10

> <MOLECULAR_WEIGHT>
793.136

> <EXACT_MASS>
792.575148776

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
91.1835515553083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <ALOGPS_LOGP>
5.64

> <JCHEM_LOGP>
7.412176614666668

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579555954243482

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.124574422127452

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5454299603032036

> <JCHEM_POLAR_SURFACE_AREA>
155.14

> <JCHEM_REFRACTIVITY>
224.84380000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0011221 (Neomaclafungin I)

     RDKit          3D

136138  0  0  0  0  0  0  0  0999 V2000
   -3.9186    1.3156   -4.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7484   -0.1288   -5.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0011221 (Neomaclafungin I)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.919   1.316  -4.652  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.748  -0.129  -5.044  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.261  -0.945  -3.849  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.950  -0.419  -3.372  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.442  -1.204  -2.184  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.341  -1.156  -1.004  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.785  -1.963   0.142  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.787  -1.891   1.244  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.284  -0.512   1.558  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.477   0.018   2.725  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.033   1.311   3.260  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.506   1.206   3.506  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.762   0.440   4.778  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.145   0.558   2.295  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.617   0.523   2.516  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.383  -0.102   1.374  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.888  -1.523   1.218  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.731  -0.162   1.725  0.00  0.00           O+0
HETATM   19  O   UNK     0      -4.587  -0.705   2.108  0.00  0.00           O+0
HETATM   20  O   UNK     0      -3.436   0.348   0.537  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.674   0.262  -0.580  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.484   1.182  -0.555  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.921   2.601  -0.897  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.768   3.560  -0.872  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.063   4.587  -1.976  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.367   5.289  -1.682  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.695   4.233   0.450  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.032   5.361   0.639  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.152   5.664  -0.150  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.054   4.741  -0.420  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.379   3.653   0.553  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.236   2.593  -0.053  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.725   2.932   0.065  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.085   3.111   1.394  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.505   1.859  -0.618  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.639   2.408  -1.463  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.088   0.851   0.351  0.00  0.00           C+0
HETATM   38  O   UNK     0       6.568   1.421   1.505  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.037  -0.222   0.632  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.653  -1.577   0.820  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.217  -2.162   1.991  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.258  -2.350   2.912  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.492  -2.489  -0.360  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.081  -2.846  -0.685  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.002  -3.117  -2.066  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.549  -4.038   0.042  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.657  -5.047   0.272  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.473  -4.732  -0.726  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.847  -4.950  -2.049  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.119  -4.011  -0.645  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.311  -4.473  -1.838  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.509  -4.394   0.649  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.511  -3.566   1.682  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.306  -2.145   1.443  0.00  0.00           C+0
HETATM   55  O   UNK     0       0.939  -1.346   2.229  0.00  0.00           O+0
HETATM   56  O   UNK     0      -0.484  -1.591   0.478  0.00  0.00           O+0
HETATM   57  H   UNK     0      -2.952   1.861  -4.693  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.591   1.796  -5.418  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.393   1.442  -3.668  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.963  -0.173  -5.834  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.693  -0.527  -5.447  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.050  -0.876  -3.077  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.195  -2.018  -4.181  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.102   0.658  -3.119  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.221  -0.495  -4.191  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.451  -2.281  -2.539  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.375  -1.003  -1.990  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.307  -1.627  -1.290  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.765  -3.028  -0.206  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.351  -2.319   2.184  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.644  -2.555   0.997  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.401   0.054   2.559  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.628  -0.740   3.551  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.456   1.557   4.175  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.858   2.148   2.553  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.898   2.254   3.574  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.579   0.911   5.386  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.955  -0.611   4.545  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.837   0.500   5.394  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.936   1.225   1.435  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.832   0.018   3.480  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.962   1.574   2.647  0.00  0.00           H+0
HETATM   83  H   UNK     0      -7.229   0.496   0.461  0.00  0.00           H+0
HETATM   84  H   UNK     0      -6.658  -1.883   2.254  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.764  -2.153   0.896  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.043  -1.619   0.529  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.956   0.546   2.383  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.323   0.658  -1.422  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.139   1.236   0.501  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.677   0.831  -1.196  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.626   2.903  -0.081  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.490   2.648  -1.828  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.137   2.998  -1.137  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.221   5.262  -2.154  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.218   4.015  -2.922  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.218   4.883  -2.267  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.666   5.189  -0.608  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.323   6.381  -1.939  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.195   3.800   1.295  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.415   6.037   1.395  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.318   6.663  -0.526  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.570   4.773  -1.364  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.471   3.259   1.049  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.966   4.166   1.370  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.029   2.428  -1.132  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.089   1.662   0.518  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.888   3.886  -0.471  0.00  0.00           H+0
HETATM  108  H   UNK     0       4.465   2.682   2.032  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.845   1.297  -1.311  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.366   2.461  -2.538  0.00  0.00           H+0
HETATM  111  H   UNK     0       6.982   3.397  -1.102  0.00  0.00           H+0
HETATM  112  H   UNK     0       7.512   1.713  -1.406  0.00  0.00           H+0
HETATM  113  H   UNK     0       6.937   0.332  -0.156  0.00  0.00           H+0
HETATM  114  H   UNK     0       7.505   1.726   1.386  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.515   0.058   1.588  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.361  -0.245  -0.223  0.00  0.00           H+0
HETATM  117  H   UNK     0       6.758  -1.411   0.937  0.00  0.00           H+0
HETATM  118  H   UNK     0       6.672  -1.338   3.129  0.00  0.00           H+0
HETATM  119  H   UNK     0       7.040  -3.016   2.513  0.00  0.00           H+0
HETATM  120  H   UNK     0       5.804  -2.818   3.808  0.00  0.00           H+0
HETATM  121  H   UNK     0       6.108  -3.387  -0.174  0.00  0.00           H+0
HETATM  122  H   UNK     0       5.946  -1.978  -1.235  0.00  0.00           H+0
HETATM  123  H   UNK     0       3.378  -2.006  -0.513  0.00  0.00           H+0
HETATM  124  H   UNK     0       4.911  -3.255  -2.433  0.00  0.00           H+0
HETATM  125  H   UNK     0       3.126  -3.749   1.032  0.00  0.00           H+0
HETATM  126  H   UNK     0       5.313  -4.761   1.109  0.00  0.00           H+0
HETATM  127  H   UNK     0       5.283  -5.196  -0.620  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.171  -6.005   0.550  0.00  0.00           H+0
HETATM  129  H   UNK     0       2.371  -5.763  -0.276  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.492  -5.701  -2.048  0.00  0.00           H+0
HETATM  131  H   UNK     0       1.287  -2.923  -0.732  0.00  0.00           H+0
HETATM  132  H   UNK     0      -0.744  -4.645  -1.639  0.00  0.00           H+0
HETATM  133  H   UNK     0       0.710  -5.452  -2.236  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.429  -3.762  -2.677  0.00  0.00           H+0
HETATM  135  H   UNK     0       0.058  -5.369   0.746  0.00  0.00           H+0
HETATM  136  H   UNK     0       0.666  -3.953   2.708  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   60   61                                             
CONECT    3    2    4   62   63                                             
CONECT    4    3    5   64   65                                             
CONECT    5    4    6   66   67                                             
CONECT    6    5    7   21   68                                             
CONECT    7    6    8   56   69                                             
CONECT    8    7    9   70   71                                             
CONECT    9    8   10   20   19                                             
CONECT   10    9   11   72   73                                             
CONECT   11   10   12   74   75                                             
CONECT   12   11   13   14   76                                             
CONECT   13   12   77   78   79                                             
CONECT   14   12   15   19   80                                             
CONECT   15   14   16   81   82                                             
CONECT   16   15   17   18   83                                             
CONECT   17   16   84   85   86                                             
CONECT   18   16   87                                                       
CONECT   19   14    9                                                       
CONECT   20    9   21                                                       
CONECT   21   20   22    6   88                                             
CONECT   22   21   23   89   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   25   27   93                                             
CONECT   25   24   26   94   95                                             
CONECT   26   25   96   97   98                                             
CONECT   27   24   28   99                                                  
CONECT   28   27   29  100                                                  
CONECT   29   28   30  101                                                  
CONECT   30   29   31  102                                                  
CONECT   31   30   32  103  104                                             
CONECT   32   31   33  105  106                                             
CONECT   33   32   34   35  107                                             
CONECT   34   33  108                                                       
CONECT   35   33   36   37  109                                             
CONECT   36   35  110  111  112                                             
CONECT   37   35   38   39  113                                             
CONECT   38   37  114                                                       
CONECT   39   37   40  115  116                                             
CONECT   40   39   41   43  117                                             
CONECT   41   40   42                                                       
CONECT   42   41  118  119  120                                             
CONECT   43   40   44  121  122                                             
CONECT   44   43   45   46  123                                             
CONECT   45   44  124                                                       
CONECT   46   44   47   48  125                                             
CONECT   47   46  126  127  128                                             
CONECT   48   46   49   50  129                                             
CONECT   49   48  130                                                       
CONECT   50   48   51   52  131                                             
CONECT   51   50  132  133  134                                             
CONECT   52   50   53  135                                                  
CONECT   53   52   54  136                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    7                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    2                                                            
CONECT   62    3                                                            
CONECT   63    3                                                            
CONECT   64    4                                                            
CONECT   65    4                                                            
CONECT   66    5                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    7                                                            
CONECT   70    8                                                            
CONECT   71    8                                                            
CONECT   72   10                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   14                                                            
CONECT   81   15                                                            
CONECT   82   15                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   18                                                            
CONECT   88   21                                                            
CONECT   89   22                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   24                                                            
CONECT   94   25                                                            
CONECT   95   25                                                            
CONECT   96   26                                                            
CONECT   97   26                                                            
CONECT   98   26                                                            
CONECT   99   27                                                            
CONECT  100   28                                                            
CONECT  101   29                                                            
CONECT  102   30                                                            
CONECT  103   31                                                            
CONECT  104   31                                                            
CONECT  105   32                                                            
CONECT  106   32                                                            
CONECT  107   33                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   36                                                            
CONECT  111   36                                                            
CONECT  112   36                                                            
CONECT  113   37                                                            
CONECT  114   38                                                            
CONECT  115   39                                                            
CONECT  116   39                                                            
CONECT  117   40                                                            
CONECT  118   42                                                            
CONECT  119   42                                                            
CONECT  120   42                                                            
CONECT  121   43                                                            
CONECT  122   43                                                            
CONECT  123   44                                                            
CONECT  124   45                                                            
CONECT  125   46                                                            
CONECT  126   47                                                            
CONECT  127   47                                                            
CONECT  128   47                                                            
CONECT  129   48                                                            
CONECT  130   49                                                            
CONECT  131   50                                                            
CONECT  132   51                                                            
CONECT  133   51                                                            
CONECT  134   51                                                            
CONECT  135   52                                                            
CONECT  136   53                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  276    0
END
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3D PDB for NP0011221 (Neomaclafungin I)

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SMILES for NP0011221 (Neomaclafungin I)
[H]O[C@]([H])(C([H])([H])[H])C([H])([H])[C@]1([H])O[C@@]2(O[C@@]3([H])C([H])([H])C([H])([H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C([H])\C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(\C([H])=C([H])/C(=O)O[C@@]([H])(C2([H])[H])[C@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H]
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INCHI for NP0011221 (Neomaclafungin I)
InChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/b13-12-,17-15-,23-20-/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC46H80O10
Average Mass793.1360 Da
Monoisotopic Mass792.57515 Da
IUPAC Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
Traditional Name(1S,4Z,5'S,6S,6'S,7R,8S,9R,11R,13S,14R,15R,18Z,20Z,22R,25S,27R,29R)-22-ethyl-7,9,13,15-tetrahydroxy-6'-[(2R)-2-hydroxypropyl]-11-methoxy-5',6,8,14-tetramethyl-29-pentyl-2,26-dioxaspiro[bicyclo[23.3.1]nonacosane-27,2'-oxane]-4,18,20-trien-3-one
CAS Registry NumberNot Available
SMILES
CCCCC[C@@H]1[C@@H]2CC[C@@H](CC)\C=C/C=C\CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](C[C@@H](O)[C@H](C)[C@H](O)[C@@H](C)\C=C/C(=O)O[C@H]1C[C@@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)O2)OC
InChI Identifier
InChI=1S/C46H80O10/c1-9-11-14-18-37-41-22-21-35(10-2)17-15-12-13-16-19-38(48)33(6)39(49)27-36(53-8)28-40(50)34(7)45(52)31(4)20-23-44(51)54-43(37)29-46(55-41)25-24-30(3)42(56-46)26-32(5)47/h12-13,15,17,20,23,30-43,45,47-50,52H,9-11,14,16,18-19,21-22,24-29H2,1-8H3/b13-12-,17-15-,23-20-/t30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40+,41-,42-,43-,45+,46-/m0/s1
InChI KeyQLIMWTMFHLCREQ-LAWMMRLKSA-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
ActinoalloteichusNPAtlas
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
logP5.64ALOGPS
logP7.41ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)14.12ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area155.14 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity224.84 m³·mol⁻¹ChemAxon
Polarizability91.18 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA006920  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78437064  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References