NP-MRD: Showing NP-Card for Cochinmicin V (NP0005011)

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Record Information

Version

2.0

Created at

2020-12-09 02:22:50 UTC

Updated at

2021-07-15 16:50:48 UTC

NP-MRD ID

NP0005011

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cochinmicin V

Provided By

NPAtlas

Description

Cochinmicin V is found in Microbispora sp. Based on a literature review very few articles have been published on Cochinmicin V.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118003D          

112117  0  0  0  0            999 V2000
    3.1579    0.7827   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7902    2.0178   -0.7256 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1399    3.2232   -1.2619 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9454    3.7816   -0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9328    5.0305   -0.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356    3.0835   -0.6037 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5467    3.9387   -1.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5591    4.3639   -2.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1164    3.9896   -4.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    5.2265   -5.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4035    2.8223    0.7990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0465    1.6178    1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.3794    2.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6854   -3.1685   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3413   -1.4334    2.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2197   -5.2873    1.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4577    3.1985    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012118003D          

112117  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005011

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C([H])C(O[H])=C1[H])[C@]1([H])N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C2=C([H])C([H])=C([H])N2[H])C([H])([H])C2=C([H])C([H])=C([H])C([H])=C2[H])[C@]([H])(OC1=O)C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C1=C([H])C(O[H])=C([H])C(O[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H47N7O12/c1-24-40(58)52-38(28-18-30(54)22-31(55)19-28)45(63)53-39(29-20-32(56)23-33(57)21-29)46(64)65-25(2)37(44(62)50-35(42(60)48-24)16-26-10-5-3-6-11-26)51-43(61)36(17-27-12-7-4-8-13-27)49-41(59)34-14-9-15-47-34/h3-15,18-25,35-39,47,54-57H,16-17H2,1-2H3,(H,48,60)(H,49,59)(H,50,62)(H,51,61)(H,52,58)(H,53,63)/t24-,25-,35+,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
BAIAJPQVHAPGNS-RBZLOGTMSA-N

> <FORMULA>
C46H47N7O12

> <MOLECULAR_WEIGHT>
889.919

> <EXACT_MASS>
889.328269981

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
90.55607315061667

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(3S,6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-phenyl-2-[(1H-pyrrol-2-yl)formamido]propanamide

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.2794579330000007

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.305630444848775

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.76109422983425

> <JCHEM_PKA_STRONGEST_BASIC>
-5.676376773665106

> <JCHEM_POLAR_SURFACE_AREA>
297.6099999999999

> <JCHEM_REFRACTIVITY>
231.09480000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S,6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-phenyl-2-(1H-pyrrol-2-ylformamido)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
    3.1579    0.7827   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0984   -5.3509    3.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194   -6.0264    4.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -5.9939    2.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3705   -5.9792   -0.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -3.8997    1.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -1.2732    3.2907 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007   -0.7850    2.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0396   -1.2407    3.5694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2999    0.3198    1.9899 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1553   -0.1697    0.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5249    0.1410    0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3435   -0.3545   -0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821   -0.0224   -0.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8556   -1.1861   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5244   -1.5052   -1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9858   -2.3453   -2.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7115   -0.9962   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193    1.0526    1.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.0338    0.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    3.1985    1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6215    3.6997   -2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.2676    1.3039    1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2002   -0.8325    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7487   -1.0609    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0690   -1.6097   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6633   -4.0273   -3.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5658   -5.1326   -1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8494   -2.3145    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0716   -1.1427   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8684   -2.4527   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.3138    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133   -3.4916    4.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9889   -6.1804    5.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769   -7.0635    2.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3583   -5.5015   -0.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -3.3967    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4518   -1.2876    4.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502    1.0445    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972    0.7955    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3433   -0.3441   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -1.5848   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5418   -2.7330   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898   -1.3044   -0.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2837    0.7812    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
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  6 14  1  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       3.158   0.783  -1.332  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.790   2.018  -0.726  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.140   3.223  -1.262  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.945   3.782  -0.793  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.933   5.030  -0.482  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.636   3.083  -0.604  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.547   3.939  -1.034  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.559   4.364  -2.427  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.077   3.562  -3.416  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.116   3.990  -4.717  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.653   5.226  -5.131  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.130   6.042  -4.148  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.086   5.613  -2.818  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.404   2.822   0.799  0.00  0.00           N+0
HETATM   15  C   UNK     0      -0.047   1.618   1.321  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.154   1.379   2.570  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.741   0.569   0.585  0.00  0.00           C+0
HETATM   18  N   UNK     0      -2.200   0.734   0.657  0.00  0.00           N+0
HETATM   19  C   UNK     0      -3.064   0.280  -0.339  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.612  -0.298  -1.355  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.528   0.456  -0.228  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.941   0.824   1.167  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.429   0.969   1.232  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.026   2.167   0.946  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.387   2.268   1.024  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.203   1.197   1.385  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.584   0.001   1.668  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.222  -0.099   1.590  0.00  0.00           C+0
HETATM   29  N   UNK     0      -5.222  -0.737  -0.639  0.00  0.00           N+0
HETATM   30  C   UNK     0      -6.082  -0.763  -1.771  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.269   0.251  -2.464  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.762  -2.031  -2.122  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.572  -2.221  -3.200  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.008  -3.527  -3.177  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.434  -4.107  -2.055  0.00  0.00           C+0
HETATM   36  N   UNK     0      -6.685  -3.168  -1.442  0.00  0.00           N+0
HETATM   37  C   UNK     0      -0.408  -0.814   1.197  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.047  -1.717   0.058  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.552  -0.645   2.155  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.341  -1.433   2.895  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.111  -1.966   4.018  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.725  -1.781   2.378  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.898  -3.249   2.344  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.924  -3.958   3.512  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.098  -5.351   3.523  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.119  -6.026   4.734  0.00  0.00           O+0
HETATM   47  C   UNK     0       3.244  -5.994   2.314  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.220  -5.287   1.121  0.00  0.00           C+0
HETATM   49  O   UNK     0       3.370  -5.979  -0.064  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.044  -3.900   1.138  0.00  0.00           C+0
HETATM   51  N   UNK     0       3.726  -1.273   3.291  0.00  0.00           N+0
HETATM   52  C   UNK     0       5.001  -0.785   2.998  0.00  0.00           C+0
HETATM   53  O   UNK     0       6.040  -1.241   3.569  0.00  0.00           O+0
HETATM   54  C   UNK     0       5.300   0.320   1.990  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.155  -0.170   0.928  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.525   0.141   0.868  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.344  -0.355  -0.115  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.682  -0.022  -0.134  0.00  0.00           O+0
HETATM   59  C   UNK     0       7.856  -1.186  -1.096  0.00  0.00           C+0
HETATM   60  C   UNK     0       6.524  -1.505  -1.063  0.00  0.00           C+0
HETATM   61  O   UNK     0       5.986  -2.345  -2.036  0.00  0.00           O+0
HETATM   62  C   UNK     0       5.712  -0.996  -0.062  0.00  0.00           C+0
HETATM   63  N   UNK     0       4.119   1.053   1.670  0.00  0.00           N+0
HETATM   64  C   UNK     0       3.807   2.034   0.753  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.458   3.199   1.239  0.00  0.00           O+0
HETATM   66  H   UNK     0       2.814   0.086  -0.546  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.376   1.033  -2.086  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.910   0.197  -1.939  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.852   2.020  -1.036  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.622   3.700  -2.060  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.532   2.148  -1.152  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.485   3.352  -0.841  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.544   4.852  -0.379  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.452   2.591  -3.167  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.532   3.349  -5.506  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.707   5.520  -6.168  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.244   7.022  -4.440  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.329   6.335  -2.131  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.603   3.640   1.453  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.463   0.484  -0.479  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.556   1.210   1.493  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.861   1.318  -0.888  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.649   0.021   1.858  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.476   1.797   1.474  0.00  0.00           H+0
HETATM   85  H   UNK     0      -6.400   3.010   0.663  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.832   3.229   0.789  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.268   1.304   1.440  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.200  -0.833   1.946  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.749  -1.061   1.814  0.00  0.00           H+0
HETATM   90  H   UNK     0      -5.069  -1.610  -0.068  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.869  -1.526  -3.979  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.663  -4.027  -3.878  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.566  -5.133  -1.732  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.135  -3.355  -0.551  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.399  -1.187   1.578  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.849  -2.314   0.181  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.072  -1.143  -0.909  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.868  -2.453  -0.187  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.904  -1.314   1.393  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.813  -3.492   4.486  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.989  -6.180   5.255  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.377  -7.064   2.335  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.358  -5.502  -0.937  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.033  -3.397   0.192  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.452  -1.288   4.321  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.950   1.044   2.613  0.00  0.00           H+0
HETATM  107  H   UNK     0       7.897   0.796   1.647  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.343  -0.344  -0.816  0.00  0.00           H+0
HETATM  109  H   UNK     0       8.507  -1.585  -1.880  0.00  0.00           H+0
HETATM  110  H   UNK     0       6.542  -2.733  -2.777  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.690  -1.304  -0.109  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.284   0.781   2.323  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   64   69                                             
CONECT    3    2    4   70                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   14   71                                             
CONECT    7    6    8   72   73                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10   74                                                  
CONECT   10    9   11   75                                                  
CONECT   11   10   12   76                                                  
CONECT   12   11   13   77                                                  
CONECT   13   12    8   78                                                  
CONECT   14    6   15   79                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   37   80                                             
CONECT   18   17   19   81                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   29   82                                             
CONECT   22   21   23   83   84                                             
CONECT   23   22   24   28                                                  
CONECT   24   23   25   85                                                  
CONECT   25   24   26   86                                                  
CONECT   26   25   27   87                                                  
CONECT   27   26   28   88                                                  
CONECT   28   27   23   89                                                  
CONECT   29   21   30   90                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   36                                                  
CONECT   33   32   34   91                                                  
CONECT   34   33   35   92                                                  
CONECT   35   34   36   93                                                  
CONECT   36   35   32   94                                                  
CONECT   37   17   38   39   95                                             
CONECT   38   37   96   97   98                                             
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   51   99                                             
CONECT   43   42   44   50                                                  
CONECT   44   43   45  100                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45  101                                                       
CONECT   47   45   48  102                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48  103                                                       
CONECT   50   48   43  104                                                  
CONECT   51   42   52  105                                                  
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   63  106                                             
CONECT   55   54   56   62                                                  
CONECT   56   55   57  107                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57  108                                                       
CONECT   59   57   60  109                                                  
CONECT   60   59   61   62                                                  
CONECT   61   60  110                                                       
CONECT   62   60   55  111                                                  
CONECT   63   54   64  112                                                  
CONECT   64   63   65    2                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    3                                                            
CONECT   71    6                                                            
CONECT   72    7                                                            
CONECT   73    7                                                            
CONECT   74    9                                                            
CONECT   75   10                                                            
CONECT   76   11                                                            
CONECT   77   12                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   17                                                            
CONECT   81   18                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   22                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   38                                                            
CONECT   98   38                                                            
CONECT   99   42                                                            
CONECT  100   44                                                            
CONECT  101   46                                                            
CONECT  102   47                                                            
CONECT  103   49                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   54                                                            
CONECT  107   56                                                            
CONECT  108   58                                                            
CONECT  109   59                                                            
CONECT  110   61                                                            
CONECT  111   62                                                            
CONECT  112   63                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  234    0
END

RDKit          3D

112117  0  0  0  0  0  0  0  0999 V2000
    3.1579    0.7827   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-N-[(3S,6R,9R,15R,16R)-12-Benzyl-3,6-bis(3,5-dihydroxyphenyl)-5,8,11,14-tetrahydroxy-9,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-15-yl]-3-phenyl-2-[(1H-pyrrol-2-yl)formamido]propanimidate	Generator

Chemical Formula

C₄₆H₄₇N₇O₁₂

Average Mass

889.9190 Da

Monoisotopic Mass

889.32827 Da

IUPAC Name

(2S)-N-[(3S,6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-phenyl-2-[(1H-pyrrol-2-yl)formamido]propanamide

Traditional Name

(2S)-N-[(3S,6R,9R,12S,15R,16R)-12-benzyl-3,6-bis(3,5-dihydroxyphenyl)-9,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]-3-phenyl-2-(1H-pyrrol-2-ylformamido)propanamide

CAS Registry Number

Not Available

SMILES

C[C@H]1OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC(=O)C(CC2=CC=CC=C2)NC(=O)[C@@H]1NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C1=CC=CN1)C1=CC(O)=CC(O)=C1)C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C46H47N7O12/c1-24-40(58)52-38(28-18-30(54)22-31(55)19-28)45(63)53-39(29-20-32(56)23-33(57)21-29)46(64)65-25(2)37(44(62)50-35(42(60)48-24)16-26-10-5-3-6-11-26)51-43(61)36(17-27-12-7-4-8-13-27)49-41(59)34-14-9-15-47-34/h3-15,18-25,35-39,47,54-57H,16-17H2,1-2H3,(H,48,60)(H,49,59)(H,50,62)(H,51,61)(H,52,58)(H,53,63)/t24-,25-,35?,36+,37-,38-,39+/m1/s1

InChI Key

BAIAJPQVHAPGNS-RBZLOGTMSA-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
Microbispora sp.	NPAtlas	1468988

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	2.7	ALOGPS
logP	2.28	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	297.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	231.09 m³·mol⁻¹	ChemAxon
Polarizability	90.56 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA010265

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585937

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Cochinmicin V (NP0005011)

MOL for NP0005011 (Cochinmicin V)

3D MOL for NP0005011 (Cochinmicin V)

3D SDF for NP0005011 (Cochinmicin V)

3D-SDF for NP0005011 (Cochinmicin V)

PDB for NP0005011 (Cochinmicin V)

3D PDB for NP0005011 (Cochinmicin V)

SMILES for NP0005011 (Cochinmicin V)

INCHI for NP0005011 (Cochinmicin V)

Structure for NP0005011 (Cochinmicin V)

3D Structure for NP0005011 (Cochinmicin V)