Np mrd loader

Showing NP-Card for Carriebowmide (NP0008104)

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Record Information
Version2.0
Created at2020-12-09 05:44:24 UTC
Updated at2021-07-15 16:59:26 UTC
NP-MRD IDNP0008104
Secondary Accession NumbersNone
Natural Product Identification
Common NameCarriebowmide
Provided ByNPAtlasNPAtlas Logo
Description Carriebowmide is found in Lyngbya polychroa. Carriebowmide was first documented in 2008 (PMID: 19007282). Based on a literature review very few articles have been published on (2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-6,9,15,18-tetrahydroxy-8-(2-methanesulfinylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trione (PMID: 19739598) (PMID: 24044577).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0008104 (Carriebowmide)


  Mrv1652307012119543D          

130132  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0008104 (Carriebowmide)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -0.5277    6.7627   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    5.5371   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    4.2757   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0008104 (Carriebowmide)


  Mrv1652307012119543D          

130132  0  0  0  0            999 V2000
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   -1.0847   -4.0221    1.0449 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.9913   -4.4305    3.6126 S   0  0  2  0  0  4  0  0  0  0  0  0
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   -4.6828    1.0213    1.8973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5394    1.7891    0.0330 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.9922    5.9856    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3096   -1.2097    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    1.4773    1.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3085   -1.1009    2.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2256   -0.6264    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2233    0.4061    2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0008104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H68N6O9S/c1-11-18-34-30(6)46(59)61-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-62(10)60)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31+,34-,35+,36+,37+,38-,39-,62+/m1/s1

> <INCHI_KEY>
BWWQJPMOEXIEGF-AIOXIWPNSA-N

> <FORMULA>
C46H68N6O9S

> <MOLECULAR_WEIGHT>
881.14

> <EXACT_MASS>
880.476848968

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
130

> <JCHEM_AVERAGE_POLARIZABILITY>
95.69932847511173

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-8-{2-[(S)-methanesulfinyl]ethyl}-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.7459891353333346

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425735472923282

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.826979447688181

> <JCHEM_PKA_STRONGEST_BASIC>
-2.843694512571836

> <JCHEM_POLAR_SURFACE_AREA>
200.39

> <JCHEM_REFRACTIVITY>
238.00180000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-2-isopropyl-8-{2-[(S)-methanesulfinyl]ethyl}-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0008104 (Carriebowmide)

     RDKit          3D

130132  0  0  0  0  0  0  0  0999 V2000
   -0.5277    6.7627   -1.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3918    5.5371   -1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    4.2757   -1.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1828    4.0530   -0.3418 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2262    5.0146   -0.0892 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    4.7549   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3403    5.5958   -0.9220 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    3.5039    0.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0544    3.9439    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664    2.9165   -0.8116 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0008104 (Carriebowmide)

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      -0.528   6.763  -1.691  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.392   5.537  -1.684  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.632   4.276  -1.555  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.183   4.053  -0.342  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.226   5.015  -0.089  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.605   4.755  -0.290  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.340   5.596  -0.922  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.238   3.504   0.225  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.054   3.944   1.428  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.066   2.917  -0.812  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.904   1.802  -0.669  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.118   1.900  -1.065  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.449   0.487  -0.070  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.644  -0.273   0.452  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.387   0.501   1.516  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.590  -0.307   2.006  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.527   0.696   2.762  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.832  -0.295  -1.123  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.419  -0.107  -2.467  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.739  -1.177  -0.979  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.768  -0.978  -1.803  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.543  -2.285  -0.031  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.034  -3.508  -0.754  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.054  -3.905  -1.756  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.090  -4.710  -1.265  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.101  -5.169  -2.057  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.095  -4.824  -3.387  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.068  -4.022  -3.888  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.048  -3.564  -3.069  0.00  0.00           C+0
HETATM   30  N   UNK     0       1.822  -1.944   1.164  0.00  0.00           N+0
HETATM   31  C   UNK     0       0.720  -2.489   1.778  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.857  -3.006   2.953  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.703  -2.594   1.292  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.085  -4.022   1.045  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.965  -4.919   2.221  0.00  0.00           C+0
HETATM   36  S   UNK     0      -1.991  -4.431   3.613  0.00  0.00           S+0
HETATM   37  C   UNK     0      -1.754  -5.586   4.997  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.477  -4.630   3.216  0.00  0.00           O+0
HETATM   39  N   UNK     0      -0.944  -1.696   0.191  0.00  0.00           N+0
HETATM   40  C   UNK     0      -1.930  -1.599  -0.759  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.559  -1.809  -1.991  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.377  -1.290  -0.666  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.202  -2.435  -1.222  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.639  -2.244  -1.186  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.224  -1.513  -2.223  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.590  -1.305  -2.273  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.411  -1.824  -1.283  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.866  -2.540  -0.262  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.498  -2.734  -0.235  0.00  0.00           C+0
HETATM   50  N   UNK     0      -3.827  -0.733   0.560  0.00  0.00           N+0
HETATM   51  C   UNK     0      -4.139  -1.620   1.700  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.035   0.632   0.862  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.683   1.021   1.897  0.00  0.00           O+0
HETATM   54  C   UNK     0      -3.539   1.789   0.033  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.792   2.628  -0.176  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.599   3.854  -0.987  0.00  0.00           C+0
HETATM   57  C   UNK     0      -5.796   1.738  -0.920  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.561   2.399   0.761  0.00  0.00           O+0
HETATM   59  C   UNK     0      -1.262   2.464   0.961  0.00  0.00           C+0
HETATM   60  O   UNK     0      -0.405   1.530   1.196  0.00  0.00           O+0
HETATM   61  C   UNK     0      -0.570   3.806   0.930  0.00  0.00           C+0
HETATM   62  C   UNK     0      -1.471   4.897   1.385  0.00  0.00           C+0
HETATM   63  H   UNK     0       0.516   6.558  -1.974  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.878   7.500  -2.488  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.655   7.308  -0.748  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.268   5.633  -1.007  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.872   5.511  -2.715  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.001   4.135  -2.469  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.368   3.417  -1.604  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.718   3.049  -0.531  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.992   5.986   0.277  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.471   2.812   0.590  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.022   3.369   1.394  0.00  0.00           H+0
HETATM   74  H   UNK     0       4.374   5.013   1.307  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.510   3.841   2.371  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.054   3.363  -1.783  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.752   0.782   0.736  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.365  -0.516  -0.350  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.310  -1.210   0.909  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.752   1.477   1.214  0.00  0.00           H+0
HETATM   81  H   UNK     0       7.309  -1.101   2.714  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.226  -0.626   1.175  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.223   0.406   2.611  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.650   1.268   2.472  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.293  -0.295   3.232  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.093   1.293   3.521  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.665  -0.421  -3.227  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.749   0.935  -2.628  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.309  -0.748  -2.621  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.575  -2.648   0.330  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.951  -4.321  -0.027  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.095  -3.312  -1.308  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.090  -4.983  -0.208  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.866  -5.787  -1.609  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.897  -5.188  -4.012  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.108  -3.775  -4.944  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.267  -2.962  -3.481  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.273  -1.100   1.659  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.388  -2.233   2.115  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.472  -4.406   0.209  0.00  0.00           H+0
HETATM  101  H   UNK     0      -2.158  -4.097   0.687  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.083  -5.145   2.539  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.351  -5.948   1.934  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.825  -6.628   4.621  0.00  0.00           H+0
HETATM  105  H   UNK     0      -0.857  -5.367   5.575  0.00  0.00           H+0
HETATM  106  H   UNK     0      -2.648  -5.437   5.659  0.00  0.00           H+0
HETATM  107  H   UNK     0      -0.157  -0.942   0.114  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.599  -0.463  -1.444  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.967  -3.397  -0.723  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.803  -2.575  -2.273  0.00  0.00           H+0
HETATM  111  H   UNK     0      -5.619  -1.093  -3.013  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.067  -0.751  -3.051  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.489  -1.669  -1.304  0.00  0.00           H+0
HETATM  114  H   UNK     0      -8.440  -2.977   0.543  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.080  -3.324   0.580  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.544  -1.346   2.594  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.946  -2.659   1.456  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.203  -1.403   1.986  0.00  0.00           H+0
HETATM  119  H   UNK     0      -3.247   1.464  -0.989  0.00  0.00           H+0
HETATM  120  H   UNK     0      -5.281   2.902   0.775  0.00  0.00           H+0
HETATM  121  H   UNK     0      -5.489   4.132  -1.596  0.00  0.00           H+0
HETATM  122  H   UNK     0      -3.721   3.789  -1.677  0.00  0.00           H+0
HETATM  123  H   UNK     0      -4.412   4.715  -0.307  0.00  0.00           H+0
HETATM  124  H   UNK     0      -5.328   1.454  -1.907  0.00  0.00           H+0
HETATM  125  H   UNK     0      -5.967   0.793  -0.388  0.00  0.00           H+0
HETATM  126  H   UNK     0      -6.698   2.315  -1.165  0.00  0.00           H+0
HETATM  127  H   UNK     0       0.252   3.738   1.720  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.539   4.686   1.158  0.00  0.00           H+0
HETATM  129  H   UNK     0      -1.118   5.878   1.080  0.00  0.00           H+0
HETATM  130  H   UNK     0      -1.431   4.918   2.522  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4   68   69                                             
CONECT    4    3    5   61   70                                             
CONECT    5    4    6   71                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10   72                                             
CONECT    9    8   73   74   75                                             
CONECT   10    8   11   76                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18   77                                             
CONECT   14   13   15   78   79                                             
CONECT   15   14   16   17   80                                             
CONECT   16   15   81   82   83                                             
CONECT   17   15   84   85   86                                             
CONECT   18   13   19   20                                                  
CONECT   19   18   87   88   89                                             
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   30   90                                             
CONECT   23   22   24   91   92                                             
CONECT   24   23   25   29                                                  
CONECT   25   24   26   93                                                  
CONECT   26   25   27   94                                                  
CONECT   27   26   28   95                                                  
CONECT   28   27   29   96                                                  
CONECT   29   28   24   97                                                  
CONECT   30   22   31   98                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   39   99                                             
CONECT   34   33   35  100  101                                             
CONECT   35   34   36  102  103                                             
CONECT   36   35   37   38                                                  
CONECT   37   36  104  105  106                                             
CONECT   38   36                                                            
CONECT   39   33   40  107                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   50  108                                             
CONECT   43   42   44  109  110                                             
CONECT   44   43   45   49                                                  
CONECT   45   44   46  111                                                  
CONECT   46   45   47  112                                                  
CONECT   47   46   48  113                                                  
CONECT   48   47   49  114                                                  
CONECT   49   48   44  115                                                  
CONECT   50   42   51   52                                                  
CONECT   51   50  116  117  118                                             
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   58  119                                             
CONECT   55   54   56   57  120                                             
CONECT   56   55  121  122  123                                             
CONECT   57   55  124  125  126                                             
CONECT   58   54   59                                                       
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62    4  127                                             
CONECT   62   61  128  129  130                                             
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    3                                                            
CONECT   70    4                                                            
CONECT   71    5                                                            
CONECT   72    8                                                            
CONECT   73    9                                                            
CONECT   74    9                                                            
CONECT   75    9                                                            
CONECT   76   10                                                            
CONECT   77   13                                                            
CONECT   78   14                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   16                                                            
CONECT   83   16                                                            
CONECT   84   17                                                            
CONECT   85   17                                                            
CONECT   86   17                                                            
CONECT   87   19                                                            
CONECT   88   19                                                            
CONECT   89   19                                                            
CONECT   90   22                                                            
CONECT   91   23                                                            
CONECT   92   23                                                            
CONECT   93   25                                                            
CONECT   94   26                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   33                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   35                                                            
CONECT  103   35                                                            
CONECT  104   37                                                            
CONECT  105   37                                                            
CONECT  106   37                                                            
CONECT  107   39                                                            
CONECT  108   42                                                            
CONECT  109   43                                                            
CONECT  110   43                                                            
CONECT  111   45                                                            
CONECT  112   46                                                            
CONECT  113   47                                                            
CONECT  114   48                                                            
CONECT  115   49                                                            
CONECT  116   51                                                            
CONECT  117   51                                                            
CONECT  118   51                                                            
CONECT  119   54                                                            
CONECT  120   55                                                            
CONECT  121   56                                                            
CONECT  122   56                                                            
CONECT  123   56                                                            
CONECT  124   57                                                            
CONECT  125   57                                                            
CONECT  126   57                                                            
CONECT  127   61                                                            
CONECT  128   62                                                            
CONECT  129   62                                                            
CONECT  130   62                                                            
MASTER        0    0    0    0    0    0    0    0  130    0  264    0
END
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3D PDB for NP0008104 (Carriebowmide)

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SMILES for NP0008104 (Carriebowmide)
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[S@@](=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0008104 (Carriebowmide)
InChI=1S/C46H68N6O9S/c1-11-18-34-30(6)46(59)61-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-62(10)60)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31+,34-,35+,36+,37+,38-,39-,62+/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
(2R,5R,8S,11S,14S,17S,20R,21R)-5,11-Dibenzyl-6,9,15,18-tetrahydroxy-8-(2-methanesulphinylethyl)-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosa-6,9,15,18-tetraene-3,12,22-trioneGenerator
Chemical FormulaC46H68N6O9S
Average Mass881.1400 Da
Monoisotopic Mass880.47685 Da
IUPAC Name(2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-8-{2-[(S)-methanesulfinyl]ethyl}-4,13,17,21-tetramethyl-14-(2-methylpropyl)-2-(propan-2-yl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone
Traditional Name(2R,5R,8S,11S,14S,17S,20R,21R)-5,11-dibenzyl-2-isopropyl-8-{2-[(S)-methanesulfinyl]ethyl}-4,13,17,21-tetramethyl-14-(2-methylpropyl)-20-propyl-1-oxa-4,7,10,13,16,19-hexaazacyclodocosane-3,6,9,12,15,18,22-heptone
CAS Registry NumberNot Available
SMILES
CCC[C@H]1NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCS(C)=O)NC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](OC(=O)[C@@H]1C)C(C)C
InChI Identifier
InChI=1S/C46H68N6O9S/c1-11-18-34-30(6)46(59)61-39(29(4)5)45(58)52(9)38(27-33-21-16-13-17-22-33)43(56)49-35(23-24-62(10)60)41(54)50-36(26-32-19-14-12-15-20-32)44(57)51(8)37(25-28(2)3)42(55)47-31(7)40(53)48-34/h12-17,19-22,28-31,34-39H,11,18,23-27H2,1-10H3,(H,47,55)(H,48,53)(H,49,56)(H,50,54)/t30-,31+,34-,35+,36+,37+,38-,39-,62?/m1/s1
InChI KeyBWWQJPMOEXIEGF-AIOXIWPNSA-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
Lyngbya polychroaNPAtlas
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
logP3.34ALOGPS
logP2.75ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)11.83ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area200.39 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity238 m³·mol⁻¹ChemAxon
Polarizability95.7 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA004546  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID29394133  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25180706  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Gunasekera SP, Ritson-Williams R, Paul VJ: Carriebowmide, a new cyclodepsipeptide from the marine cyanobacterium Lyngbya polychroa. J Nat Prod. 2008 Dec;71(12):2060-3. doi: 10.1021/np800453t. [PubMed:19007282  ] 
  2. Jimenez JI, Vansach T, Yoshida WY, Sakamoto B, Porzgen P, Horgen FD: Halogenated fatty acid amides and cyclic depsipeptides from an eastern Caribbean collection of the cyanobacterium Lyngbya majuscula. J Nat Prod. 2009 Sep;72(9):1573-8. doi: 10.1021/np900173d. [PubMed:19739598  ] 
  3. Mevers E, Byrum T, Gerwick WH: Parguerene and precarriebowmide, two classes of lipopeptides from the marine cyanobacterium Moorea producens. J Nat Prod. 2013 Sep 27;76(9):1810-4. doi: 10.1021/np400347f. Epub 2013 Sep 17. [PubMed:24044577  ]