NP-MRD: Showing NP-Card for Chalcomycin B (NP0004484)

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Record Information

Version

2.0

Created at

2020-12-09 01:57:48 UTC

Updated at

2021-07-15 16:49:18 UTC

NP-MRD ID

NP0004484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chalcomycin B

Provided By

NPAtlas

Description

Chalcomycin B is found in Streptomyces and Streptomyces sp. B7064. Chalcomycin B was first documented in 2002 (PMID: 12523822).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117533D          

121124  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012117533D          

121124  0  0  0  0            999 V2000
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   -7.7027    1.2686    3.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    0.2365    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0004484

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O16/c1-12-30(43)55-34-25(7)53-39(38(49-11)37(34)48-10)50-20-26-24(6)52-32(45)17-14-21(3)33(22(4)19-41(8,46)29(42)16-15-27-35(26)54-27)57-40-36(56-31(44)13-2)28(47-9)18-23(5)51-40/h14-17,21-28,33-40,46H,12-13,18-20H2,1-11H3/b16-15-,17-14-/t21-,22-,23-,24-,25+,26+,27+,28+,33+,34+,35-,36-,37+,38+,39+,40+,41-/m0/s1

> <INCHI_KEY>
XJSZDFPQEHXXEE-LLFACVKMSA-N

> <FORMULA>
C41H64O16

> <MOLECULAR_WEIGHT>
812.947

> <EXACT_MASS>
812.419435981

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
87.49906992191438

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,6S)-2-{[(1S,2R,3S,6Z,8S,9S,12S,14Z,16R)-2-({[(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}methyl)-12-hydroxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-9-yl]oxy}-4-methoxy-6-methyloxan-3-yl propanoate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
4.953135658333336

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.267389693893

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.259241303439637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5068359740396313

> <JCHEM_POLAR_SURFACE_AREA>
193.33999999999997

> <JCHEM_REFRACTIVITY>
202.7442

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,6S)-2-{[(1S,2R,3S,6Z,8S,9S,12S,14Z,16R)-2-({[(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}methyl)-12-hydroxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-9-yl]oxy}-4-methoxy-6-methyloxan-3-yl propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
   -9.4267    0.1422   -4.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5116   -0.5584   -3.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2587    0.3569   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7906    1.4940   -2.3106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4780    0.0639   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2163    0.8943   -0.1182 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7995    0.4728    1.2126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1152    0.9393    1.3390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9453   -0.1809    1.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9770    1.0454    2.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2692    2.3106    2.0527 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1269    3.5074    2.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7912    2.4461    0.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7544    1.1505    0.1681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9098    1.0249   -0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7612    0.2255   -0.6169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5732    1.0817   -0.7135 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8439    1.0301    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8210    1.0868   -1.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.3739   -2.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    1.7481   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    3.0324   -1.1209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714    1.1109   -0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7526    0.5364    0.8055 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1381   -0.0438    2.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935   -0.5592    0.1591 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3460   -1.3703    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.7293    1.8604 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4314   -0.3850    1.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4694   -1.2695    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5965   -1.1294    0.7813 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5962   -2.1691    1.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1726    0.2301    0.9513 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4441    0.3882    0.3574 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5835    0.8073    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    1.0718    2.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8319    0.9128    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9872    1.4212    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    1.2389    0.4134 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8944    1.0803   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291    2.2201   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    1.0106    1.2602 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9665    1.9542    0.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7940    2.8514    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -1.1539   -0.9306 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4157   -1.2725   -0.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   -2.3382   -1.0233 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1529   -3.4287   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -9.427   0.142  -4.398  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.512  -0.558  -3.422  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.259   0.357  -2.285  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.791   1.494  -2.311  0.00  0.00           O+0
HETATM    5  O   UNK     0      -7.478   0.064  -1.190  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.216   0.894  -0.118  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.800   0.473   1.213  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.115   0.939   1.339  0.00  0.00           O+0
HETATM    9  C   UNK     0      -9.945  -0.181   1.573  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.977   1.045   2.355  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.269   2.311   2.053  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.127   3.507   2.440  0.00  0.00           C+0
HETATM   13  O   UNK     0      -5.791   2.446   0.748  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.754   1.151   0.168  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.910   1.025  -0.894  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.761   0.226  -0.617  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.573   1.082  -0.714  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.844   1.030   0.603  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.821   1.087  -1.929  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.563   1.374  -2.074  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.365   1.748  -1.046  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.681   3.032  -1.121  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.971   1.111  -0.065  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.753   0.536   0.806  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.138  -0.044   2.074  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.594  -0.559   0.159  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.346  -1.370   1.122  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.334  -0.729   1.860  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.431  -0.385   1.099  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.469  -1.270   1.556  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.596  -1.129   0.781  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.596  -2.169   1.256  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.173   0.230   0.951  0.00  0.00           C+0
HETATM   34  O   UNK     0       9.444   0.388   0.357  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.584   0.807   1.027  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.499   1.072   2.242  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.832   0.913   0.247  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.987   1.421   1.053  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.176   1.239   0.413  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.894   1.080  -0.918  0.00  0.00           O+0
HETATM   41  C   UNK     0       7.129   2.220  -1.665  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.880   1.011   1.260  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.966   1.954   0.918  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.794   2.851   1.979  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.861  -1.154  -0.931  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.416  -1.272  -0.626  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.210  -2.338  -1.023  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.153  -3.429  -0.054  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.032  -3.796   0.545  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.275  -3.259   0.397  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.774  -2.748   1.480  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.227  -3.146  -0.725  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.691  -3.233  -2.097  0.00  0.00           C+0
HETATM   54  O   UNK     0      -2.832  -4.483  -0.669  0.00  0.00           O+0
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HETATM   56  C   UNK     0      -3.853  -1.127  -1.247  0.00  0.00           C+0
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HETATM   58  H   UNK     0      -8.916   0.640  -5.220  0.00  0.00           H+0
HETATM   59  H   UNK     0     -10.220  -0.573  -4.749  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.013   0.902  -3.807  0.00  0.00           H+0
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HETATM   62  H   UNK     0      -8.973  -1.518  -3.072  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.766   1.864  -0.353  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.765  -0.641   1.336  0.00  0.00           H+0
HETATM   65  H   UNK     0     -10.991   0.162   1.678  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.623  -0.703   2.472  0.00  0.00           H+0
HETATM   67  H   UNK     0      -9.902  -0.815   0.659  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.703   1.269   3.191  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.330   0.237   2.815  0.00  0.00           H+0
HETATM   70  H   UNK     0      -5.368   2.366   2.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -7.574   3.397   3.436  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.557   4.452   2.363  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.995   3.603   1.718  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.387   0.539   1.048  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.916   0.013   0.494  0.00  0.00           H+0
HETATM   76  H   UNK     0      -3.009   2.179  -0.621  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.383   0.086   0.836  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.711   1.066   1.373  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.324   1.964   0.848  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.384   0.818  -2.871  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.158   1.335  -3.162  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.501   1.267   1.258  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.851  -0.076   2.924  0.00  0.00           H+0
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HETATM   94  H   UNK     0       8.279   0.463   2.028  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.147  -0.106  -0.131  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.743   1.545  -0.668  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.975   1.139   0.589  0.00  0.00           H+0
HETATM   98  H   UNK     0      12.945   2.514   1.230  0.00  0.00           H+0
HETATM   99  H   UNK     0      12.979   0.950   2.058  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.538   2.237   0.622  0.00  0.00           H+0
HETATM  101  H   UNK     0       8.195   2.558  -1.614  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.917   2.061  -2.751  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.421   3.034  -1.342  0.00  0.00           H+0
HETATM  104  H   UNK     0       6.283   1.135   2.311  0.00  0.00           H+0
HETATM  105  H   UNK     0       4.036   3.634   1.709  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.734   3.441   2.178  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.529   2.355   2.922  0.00  0.00           H+0
HETATM  108  H   UNK     0       1.861  -0.491  -1.868  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.120  -2.788  -2.045  0.00  0.00           H+0
HETATM  110  H   UNK     0       2.097  -3.935   0.151  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.245  -4.644   1.253  0.00  0.00           H+0
HETATM  112  H   UNK     0      -2.530  -3.604  -2.769  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.162  -2.402  -2.526  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.973  -4.114  -2.125  0.00  0.00           H+0
HETATM  115  H   UNK     0      -2.070  -5.096  -0.767  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.177  -1.854   0.580  0.00  0.00           H+0
HETATM  117  H   UNK     0      -4.269  -2.932  -0.243  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.021  -1.267  -1.054  0.00  0.00           H+0
HETATM  119  H   UNK     0      -4.442  -0.313  -3.180  0.00  0.00           H+0
HETATM  120  H   UNK     0      -3.021  -1.343  -3.303  0.00  0.00           H+0
HETATM  121  H   UNK     0      -4.585  -2.044  -3.099  0.00  0.00           H+0
CONECT    1    2   58   59   60                                             
CONECT    2    1    3   61   62                                             
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   14   63                                             
CONECT    7    6    8   10   64                                             
CONECT    8    7    9                                                       
CONECT    9    8   65   66   67                                             
CONECT   10    7   11   68   69                                             
CONECT   11   10   12   13   70                                             
CONECT   12   11   71   72   73                                             
CONECT   13   11   14                                                       
CONECT   14   13   15    6   74                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   56   75                                             
CONECT   17   16   18   19   76                                             
CONECT   18   17   77   78   79                                             
CONECT   19   17   20   80                                                  
CONECT   20   19   21   81                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   82                                             
CONECT   25   24   83   84   85                                             
CONECT   26   24   27   45   86                                             
CONECT   27   26   28   87   88                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   42   89                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33   90                                             
CONECT   32   31   91   92   93                                             
CONECT   33   31   34   39   94                                             
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   95   96                                             
CONECT   38   37   97   98   99                                             
CONECT   39   33   40   42  100                                             
CONECT   40   39   41                                                       
CONECT   41   40  101  102  103                                             
CONECT   42   39   43   29  104                                             
CONECT   43   42   44                                                       
CONECT   44   43  105  106  107                                             
CONECT   45   26   46   47  108                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   45  109                                             
CONECT   48   47   49  110                                                  
CONECT   49   48   50  111                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54   55                                             
CONECT   53   52  112  113  114                                             
CONECT   54   52  115                                                       
CONECT   55   52   56  116  117                                             
CONECT   56   55   57   16  118                                             
CONECT   57   56  119  120  121                                             
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    2                                                            
CONECT   62    2                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   10                                                            
CONECT   69   10                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   14                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   18                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   25                                                            
CONECT   85   25                                                            
CONECT   86   26                                                            
CONECT   87   27                                                            
CONECT   88   27                                                            
CONECT   89   29                                                            
CONECT   90   31                                                            
CONECT   91   32                                                            
CONECT   92   32                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   38                                                            
CONECT  100   39                                                            
CONECT  101   41                                                            
CONECT  102   41                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   44                                                            
CONECT  106   44                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   47                                                            
CONECT  110   48                                                            
CONECT  111   49                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
CONECT  118   56                                                            
CONECT  119   57                                                            
CONECT  120   57                                                            
CONECT  121   57                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  248    0
END

RDKit          3D

121124  0  0  0  0  0  0  0  0999 V2000
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   -8.5116   -0.5584   -3.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
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 17 18  1  0
 17 19  1  0
 19 20  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₆

Average Mass

812.9470 Da

Monoisotopic Mass

812.41944 Da

IUPAC Name

(2R,3S,4R,6S)-2-{[(1S,2R,3S,6Z,8S,9S,12S,14Z,16R)-2-({[(2R,3R,4R,5R,6R)-3,4-dimethoxy-6-methyl-5-(propanoyloxy)oxan-2-yl]oxy}methyl)-12-hydroxy-3,8,10,12-tetramethyl-5,13-dioxo-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-dien-9-yl]oxy}-4-methoxy-6-methyloxan-3-yl propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(=O)O[C@@H]1[C@@H](C)O[C@@H](OCC2C3OC3\C=C/C(=O)C(C)(O)CC(C)C(O[C@H]3O[C@@H](C)C[C@@H](OC)[C@@H]3OC(=O)CC)C(C)\C=C/C(=O)OC2C)[C@H](OC)[C@@H]1OC

InChI Identifier

InChI=1S/C41H64O16/c1-12-30(43)55-34-25(7)53-39(38(49-11)37(34)48-10)50-20-26-24(6)52-32(45)17-14-21(3)33(22(4)19-41(8,46)29(42)16-15-27-35(26)54-27)57-40-36(56-31(44)13-2)28(47-9)18-23(5)51-40/h14-17,21-28,33-40,46H,12-13,18-20H2,1-11H3/b16-15-,17-14-/t21?,22?,23-,24?,25+,26?,27?,28+,33?,34+,35?,36-,37+,38+,39+,40+,41?/m0/s1

InChI Key

XJSZDFPQEHXXEE-LLFACVKMSA-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
Streptomyces	NPAtlas	12523822
Streptomyces sp. B7064	Bacteria	KNApSAcK

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	3.53	ALOGPS
logP	4.95	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.26	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	193.34 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	202.74 m³·mol⁻¹	ChemAxon
Polarizability	87.5 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

Asolkar RN, Maskey RP, Helmke E, Laatsch H: Chalcomycin B, a new macrolide antibiotic from the marine isolate Streptomyces sp. B7064. J Antibiot (Tokyo). 2002 Oct;55(10):893-8. doi: 10.7164/antibiotics.55.893. [PubMed:12523822 ]

Showing NP-Card for Chalcomycin B (NP0004484)

MOL for NP0004484 (Chalcomycin B)

3D MOL for NP0004484 (Chalcomycin B)

3D SDF for NP0004484 (Chalcomycin B)

3D-SDF for NP0004484 (Chalcomycin B)

PDB for NP0004484 (Chalcomycin B)

3D PDB for NP0004484 (Chalcomycin B)

SMILES for NP0004484 (Chalcomycin B)

INCHI for NP0004484 (Chalcomycin B)

Structure for NP0004484 (Chalcomycin B)

3D Structure for NP0004484 (Chalcomycin B)