NP-MRD: Showing NP-Card for Wollamide B (NP0013290)

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Record Information

Version

2.0

Created at

2021-01-05 22:42:03 UTC

Updated at

2021-07-15 17:14:05 UTC

NP-MRD ID

NP0013290

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wollamide B

Provided By

NPAtlas

Description

Wollamide B is found in Streptomyces. Based on a literature review very few articles have been published on Wollamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042106563D          

110112  0  0  0  0            999 V2000
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M  END

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042106563D          

110112  0  0  0  0            999 V2000
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  2 57  1  6  0  0  0
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 51110  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013290

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C([H])([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])C1=O)C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H57N9O7/c1-19(2)14-26-33(49)43-27(15-20(3)4)36(52)46-31(21(5)6)37(53)45-29(17-30(39)47)35(51)41-25(12-9-13-38)32(48)44-28(34(50)42-26)16-22-18-40-24-11-8-7-10-23(22)24/h7-8,10-11,18-21,25-29,31,40H,9,12-17,38H2,1-6H3,(H2,39,47)(H,41,51)(H,42,50)(H,43,49)(H,44,48)(H,45,53)(H,46,52)/t25-,26+,27-,28+,29+,31+/m1/s1

> <INCHI_KEY>
OXJJMHSZSDGXNW-SCJLKASNSA-N

> <FORMULA>
C37H57N9O7

> <MOLECULAR_WEIGHT>
739.919

> <EXACT_MASS>
739.438095211

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.37972606376742

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-[(1H-indol-3-yl)methyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.3714978982747058

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.893763177997894

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47710511884649

> <JCHEM_PKA_STRONGEST_BASIC>
9.532784110545112

> <JCHEM_POLAR_SURFACE_AREA>
259.5

> <JCHEM_REFRACTIVITY>
196.40150000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-17-isopropyl-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
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    3.9132   -2.0718    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -2.1220    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4568   -0.8145   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.0793   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7511   -1.4918    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9812   -2.2942    1.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1464   -1.6987    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -3.7561    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -2.1660   -0.8894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -2.4494   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -2.3894   -2.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8860   -5.1584   -2.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6384   -6.6216    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -6.7907   -0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1995   -7.3721   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -4.4763    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8240   -4.4891    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8484   -2.4733   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5607   -2.8655   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4318   -3.6331   -1.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -1.2470   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    1.1611   -2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8722    3.8281   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    4.0669    0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5178    3.3784   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    4.9645   -1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1632    1.4812   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2508   -0.3515    0.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -0.5632    1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -2.0329    1.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -2.3633    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366   -2.2568   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1216   -1.8766    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1149   -0.6080    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692   -4.4347    1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2177   -3.9718   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -4.0798    0.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174   -2.8435   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
  9 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 23 28  1  0
 28 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 31 36  1  0
 36 37  1  0
 37 38  2  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 39 43  1  0
 43 44  1  0
 44 45  2  0
 44 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 48 50  1  0
 46 51  1  0
 51 52  1  0
 52 53  2  0
 52  5  1  0
 19 11  1  0
 19 14  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  2 57  1  6
  3 58  1  0
  3 59  1  0
  3 60  1  0
  4 61  1  0
  4 62  1  0
  5 63  1  6
  6 64  1  0
  9 65  1  6
 10 66  1  0
 10 67  1  0
 12 68  1  0
 13 69  1  0
 15 70  1  0
 16 71  1  0
 17 72  1  0
 18 73  1  0
 20 74  1  0
 23 75  1  1
 24 76  1  0
 24 77  1  0
 25 78  1  0
 25 79  1  0
 26 80  1  0
 26 81  1  0
 27 82  1  0
 27 83  1  0
 28 84  1  0
 31 85  1  6
 32 86  1  0
 32 87  1  0
 34 88  1  0
 34 89  1  0
 36 90  1  0
 39 91  1  1
 40 92  1  1
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
 43 99  1  0
 46100  1  1
 47101  1  0
 47102  1  0
 48103  1  1
 49104  1  0
 49105  1  0
 49106  1  0
 50107  1  0
 50108  1  0
 50109  1  0
 51110  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.265  -5.288  -2.189  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.009  -5.252  -1.396  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.138  -6.647  -0.746  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.075  -4.280  -0.292  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.041  -2.816  -0.618  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.117  -2.138   0.673  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.447  -1.867   1.170  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.539  -1.634   2.382  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.625  -1.867   0.305  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.913  -2.072   1.064  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.113  -2.122   0.256  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.705  -3.291  -0.211  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.772  -3.010  -0.965  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.904  -1.651  -1.010  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.835  -0.852  -1.635  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.785   0.523  -1.532  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.774   1.078  -0.783  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.849   0.266  -0.163  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.877  -1.121  -0.253  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.707  -0.782  -0.644  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.048   0.405  -0.801  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.208   0.460  -1.790  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.111   1.709  -0.029  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.764   2.830  -0.965  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.794   4.218  -0.471  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.093   4.734   0.056  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.519   3.978   1.185  0.00  0.00           N+0
HETATM   28  N   UNK     0       1.413   1.629   1.207  0.00  0.00           N+0
HETATM   29  C   UNK     0       0.095   1.721   1.613  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.433   0.631   2.086  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.862   2.844   1.620  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.505   3.902   2.647  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.489   5.008   2.599  0.00  0.00           C+0
HETATM   34  N   UNK     0      -1.331   6.124   3.467  0.00  0.00           N+0
HETATM   35  O   UNK     0      -2.473   5.004   1.815  0.00  0.00           O+0
HETATM   36  N   UNK     0      -2.198   2.397   2.077  0.00  0.00           N+0
HETATM   37  C   UNK     0      -3.326   2.347   1.229  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.458   2.517   1.802  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.218   2.112  -0.232  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.437   3.368  -1.036  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.295   2.959  -2.508  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.824   3.952  -0.877  0.00  0.00           C+0
HETATM   43  N   UNK     0      -4.184   1.144  -0.693  0.00  0.00           N+0
HETATM   44  C   UNK     0      -3.943  -0.218  -0.963  0.00  0.00           C+0
HETATM   45  O   UNK     0      -4.457  -0.815  -1.962  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.053  -1.079  -0.088  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.751  -1.492   1.145  0.00  0.00           C+0
HETATM   48  C   UNK     0      -4.981  -2.294   1.075  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.146  -1.699   0.344  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.770  -3.756   0.691  0.00  0.00           C+0
HETATM   51  N   UNK     0      -2.546  -2.166  -0.889  0.00  0.00           N+0
HETATM   52  C   UNK     0      -1.259  -2.449  -1.346  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.065  -2.389  -2.641  0.00  0.00           O+0
HETATM   54  H   UNK     0      -2.120  -4.757  -1.771  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.650  -6.358  -2.313  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.030  -5.018  -3.261  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.886  -5.158  -2.068  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.638  -6.622   0.074  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.145  -6.791  -0.342  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.200  -7.372  -1.486  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.933  -4.476   0.398  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.824  -4.489   0.383  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.848  -2.473  -1.202  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.747  -1.896   1.170  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.561  -2.865  -0.289  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.003  -1.345   1.907  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.772  -3.067   1.592  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.351  -4.281   0.008  0.00  0.00           H+0
HETATM   69  H   UNK     0       7.432  -3.633  -1.463  0.00  0.00           H+0
HETATM   70  H   UNK     0       8.655  -1.247  -2.240  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.525   1.161  -2.026  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.708   2.144  -0.682  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.060   0.673   0.440  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.457  -1.024  -1.400  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.197   1.954   0.221  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.578   2.775  -1.768  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.848   2.595  -1.568  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.547   4.856  -1.414  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.940   4.442   0.175  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.859   4.840  -0.739  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.904   5.792   0.404  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.178   4.296   2.097  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.542   3.787   1.156  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.100   1.426   2.042  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.043   3.326   0.667  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.490   4.314   2.451  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.449   3.458   3.672  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.410   6.605   3.530  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.144   6.432   4.018  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.232   2.119   3.092  0.00  0.00           H+0
HETATM   91  H   UNK     0      -2.174   1.796  -0.422  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.730   4.183  -0.790  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.550   2.143  -2.620  0.00  0.00           H+0
HETATM   94  H   UNK     0      -4.249   2.606  -2.909  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.872   3.828  -3.061  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.104   4.067   0.190  0.00  0.00           H+0
HETATM   97  H   UNK     0      -5.518   3.378  -1.490  0.00  0.00           H+0
HETATM   98  H   UNK     0      -4.758   4.965  -1.378  0.00  0.00           H+0
HETATM   99  H   UNK     0      -5.163   1.481  -0.841  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.251  -0.352   0.222  0.00  0.00           H+0
HETATM  101  H   UNK     0      -3.989  -0.563   1.712  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.026  -2.033   1.802  0.00  0.00           H+0
HETATM  103  H   UNK     0      -5.337  -2.363   2.159  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.337  -2.257  -0.622  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.122  -1.877   0.901  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.115  -0.608   0.220  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.369  -4.435   1.371  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.218  -3.972  -0.314  0.00  0.00           H+0
HETATM  109  H   UNK     0      -3.737  -4.080   0.812  0.00  0.00           H+0
HETATM  110  H   UNK     0      -3.317  -2.844  -1.186  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4   57                                             
CONECT    3    2   58   59   60                                             
CONECT    4    2    5   61   62                                             
CONECT    5    4    6   52   63                                             
CONECT    6    5    7   64                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   12   19                                                  
CONECT   12   11   13   68                                                  
CONECT   13   12   14   69                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   70                                                  
CONECT   16   15   17   71                                                  
CONECT   17   16   18   72                                                  
CONECT   18   17   19   73                                                  
CONECT   19   18   11   14                                                  
CONECT   20    9   21   74                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28   75                                             
CONECT   24   23   25   76   77                                             
CONECT   25   24   26   78   79                                             
CONECT   26   25   27   80   81                                             
CONECT   27   26   82   83                                                  
CONECT   28   23   29   84                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   36   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   35                                                  
CONECT   34   33   88   89                                                  
CONECT   35   33                                                            
CONECT   36   31   37   90                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43   91                                             
CONECT   40   39   41   42   92                                             
CONECT   41   40   93   94   95                                             
CONECT   42   40   96   97   98                                             
CONECT   43   39   44   99                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   51  100                                             
CONECT   47   46   48  101  102                                             
CONECT   48   47   49   50  103                                             
CONECT   49   48  104  105  106                                             
CONECT   50   48  107  108  109                                             
CONECT   51   46   52  110                                                  
CONECT   52   51   53    5                                                  
CONECT   53   52                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    3                                                            
CONECT   59    3                                                            
CONECT   60    3                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   34                                                            
CONECT   90   36                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   46                                                            
CONECT  101   47                                                            
CONECT  102   47                                                            
CONECT  103   48                                                            
CONECT  104   49                                                            
CONECT  105   49                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  224    0
END

RDKit          3D

110112  0  0  0  0  0  0  0  0999 V2000
   -1.2646   -5.2882   -2.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0089   -5.2515   -1.3964 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1379   -6.6470   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -4.2799   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406   -2.8156   -0.6182 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1173   -2.1380    0.6732 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -1.8674    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -1.6342    2.3824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6249   -1.8673    0.3049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9132   -2.0718    1.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1133   -2.1220    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7051   -3.2914   -0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7717   -3.0100   -0.9654 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9041   -1.6510   -1.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8348   -0.8516   -1.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848    0.5226   -1.5318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7736    1.0782   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.2658   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8772   -1.1212   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070   -0.7824   -0.6441 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0480    0.4053   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    0.4599   -1.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    1.7088   -0.0289 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7641    2.8302   -0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7940    4.2182   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0929    4.7343    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5191    3.9784    1.1852 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.6292    1.2072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0952    1.7206    1.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5052    3.9016    2.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    5.0075    2.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    6.1243    3.4668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    5.0037    1.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1979    2.3974    2.0769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261    2.3470    1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582    2.5171    1.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2184    2.1121   -0.2316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4372    3.3676   -1.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2945    2.9595   -2.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8239    3.9518   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1845    1.1437   -0.6927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -0.2175   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568   -0.8145   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528   -1.0793   -0.0881 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.9812   -2.2942    1.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1464   -1.6987    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7697   -3.7561    0.6914 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2588   -2.4494   -1.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1974    1.9545    0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9040    5.7916    0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1778    4.2961    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    3.7872    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4904    4.3141    2.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    3.4579    3.6716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3370   -2.3633    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3366   -2.2568   -0.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2177   -3.9718   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3174   -2.8435   -1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-[(2S,5R,8S,11S,14R,17S)-5-(3-Aminopropyl)-3,6,9,12,15,18-hexahydroxy-8-[(1H-indol-3-yl)methyl]-11,14-bis(2-methylpropyl)-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadeca-1(18),3,6,9,12,15-hexaen-2-yl]ethanimidate	Generator

Chemical Formula

C₃₇H₅₇N₉O₇

Average Mass

739.9190 Da

Monoisotopic Mass

739.43810 Da

IUPAC Name

2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-[(1H-indol-3-yl)methyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-(propan-2-yl)-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

Traditional Name

2-[(2S,5R,8S,11S,14R,17S)-5-(3-aminopropyl)-8-(1H-indol-3-ylmethyl)-17-isopropyl-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]acetamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H](CCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC1=O)C(C)C

InChI Identifier

InChI=1S/C37H57N9O7/c1-19(2)14-26-33(49)43-27(15-20(3)4)36(52)46-31(21(5)6)37(53)45-29(17-30(39)47)35(51)41-25(12-9-13-38)32(48)44-28(34(50)42-26)16-22-18-40-24-11-8-7-10-23(22)24/h7-8,10-11,18-21,25-29,31,40H,9,12-17,38H2,1-6H3,(H2,39,47)(H,41,51)(H,42,50)(H,43,49)(H,44,48)(H,45,53)(H,46,52)/t25-,26+,27-,28+,29+,31+/m1/s1

InChI Key

OXJJMHSZSDGXNW-SCJLKASNSA-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	25229313

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	1.03	ALOGPS
logP	-0.37	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.48	ChemAxon
pKa (Strongest Basic)	9.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	259.5 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	196.4 m³·mol⁻¹	ChemAxon
Polarizability	79.38 Å³	ChemAxon
Number of Rings	3	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

NPA003885

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102341742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Wollamide B (NP0013290)

MOL for NP0013290 (Wollamide B)

3D MOL for NP0013290 (Wollamide B)

3D SDF for NP0013290 (Wollamide B)

3D-SDF for NP0013290 (Wollamide B)

PDB for NP0013290 (Wollamide B)

3D PDB for NP0013290 (Wollamide B)

SMILES for NP0013290 (Wollamide B)

INCHI for NP0013290 (Wollamide B)

Structure for NP0013290 (Wollamide B)

3D Structure for NP0013290 (Wollamide B)