MiMeDB: Showing metabocard for Wewakazole B (MMDBc0021878)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 12:01:19 UTC

Update Date

2025-10-07 16:07:10 UTC

Metabolite ID

MMDBc0021878

Metabolite Identification

Common Name

Wewakazole B

Description

Wewakazole B is a novel cyclodecapeptide belonging to the chemical class of cyanobactins. Its structure features a cyclic arrangement of amino acids, specifically comprising a dodecapeptide with a unique oxazole motif. The total synthesis of wewakazole B has been achieved through a divergent strategy involving a common tris-proline containing oxazole octapeptide and two distinct bis-oxazole containing tetrapeptide units, followed by peptide coupling and macrocyclization (PMID:28617610 ). This compound exhibits highly potent cytotoxic activity, which has been confirmed through its isolation from the cyanobacterium Moorea producens, collected in the Red Sea (PMID:26980238 ). The synthesis process not only confirmed its structure but also facilitated its characterization on a gram scale (PMID:27714329 ). Wewakazole B is involved in various biological pathways, particularly those related to cytotoxicity, making it a compound of interest in the study of potential therapeutic agents. Its unique chemical structure and biological activity underscore its significance in the field of natural product chemistry and pharmacology.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152114012D          

 91 99  0  0  1  0            999 V2000
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M  END


  Mrv1652305152114012D          

 91 99  0  0  1  0            999 V2000
   13.7455   -0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7505   -4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1991   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4580   -1.1168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9518   -4.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310   -4.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2319    0.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3924   -2.7609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9788   -1.1636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6346    0.0400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0175   -2.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8220    0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1779   -5.9214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7752   -5.5078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4121   -5.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3289   -4.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2063   -6.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7237    0.2682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0810   -0.7353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8738    1.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771   -6.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2036    1.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360   -7.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7645   -2.2760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5285    0.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453   -3.1919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505   -0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630   -0.8965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7469   -4.5713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8427   -4.8826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -7.1365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3934    0.5089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190   -7.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671   -0.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 17 10  1  0  0  0  0
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 20 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 15  1  0  0  0  0
 25 14  1  0  0  0  0
 26 16  1  0  0  0  0
 31  2  1  1  0  0  0
 31  7  1  0  0  0  0
 32  3  1  1  0  0  0
 33  4  1  1  0  0  0
 34  5  1  0  0  0  0
 35  6  1  0  0  0  0
 36 17  2  0  0  0  0
 36 18  1  0  0  0  0
 36 27  1  0  0  0  0
 37 19  2  0  0  0  0
 37 20  1  0  0  0  0
 37 28  1  0  0  0  0
 38 27  1  1  0  0  0
 39 28  1  1  0  0  0
 40 30  2  0  0  0  0
 41 21  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 29  1  0  0  0  0
 45 31  1  1  0  0  0
 46 35  2  0  0  0  0
 47 34  2  0  0  0  0
 48 40  1  0  0  0  0
 49 41  1  0  0  0  0
 50 42  1  0  0  0  0
 51 46  1  0  0  0  0
 52 47  1  0  0  0  0
 53 32  1  0  0  0  0
 54 38  1  0  0  0  0
 55 45  1  0  0  0  0
 56 33  1  0  0  0  0
 57 39  1  0  0  0  0
 58 43  1  0  0  0  0
 59 29  1  4  0  0  0
 59 49  2  0  0  0  0
 60 32  1  0  0  0  0
 60 51  2  0  0  0  0
 61 33  1  0  0  0  0
 61 48  2  0  0  0  0
 62 38  1  0  0  0  0
 62 44  2  0  0  0  0
 63 39  1  0  0  0  0
 63 52  2  0  0  0  0
 64 40  1  0  0  0  0
 64 55  2  0  0  0  0
 65 45  1  0  0  0  0
 65 50  2  0  0  0  0
 66 47  1  0  0  0  0
 66 53  2  0  0  0  0
 67 46  1  0  0  0  0
 67 54  2  0  0  0  0
 68 24  1  0  0  0  0
 68 42  1  0  0  0  0
 68 57  1  0  0  0  0
 69 25  1  0  0  0  0
 69 41  1  0  0  0  0
 69 58  1  0  0  0  0
 70 26  1  0  0  0  0
 70 43  1  0  0  0  0
 70 56  1  0  0  0  0
 44 71  1  4  0  0  0
 48 72  1  4  0  0  0
 73 49  1  0  0  0  0
 50 74  1  4  0  0  0
 51 75  1  4  0  0  0
 52 76  1  4  0  0  0
 77 56  2  0  0  0  0
 78 57  2  0  0  0  0
 79 58  2  0  0  0  0
 80 30  1  0  0  0  0
 80 55  1  0  0  0  0
 81 34  1  0  0  0  0
 81 53  1  0  0  0  0
 82 35  1  0  0  0  0
 82 54  1  0  0  0  0
 31 83  1  6  0  0  0
 32 84  1  6  0  0  0
 33 85  1  6  0  0  0
 38 86  1  6  0  0  0
 39 87  1  6  0  0  0
 41 88  1  6  0  0  0
 42 89  1  6  0  0  0
 43 90  1  6  0  0  0
 45 91  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0021878

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=CC=C2)N=C(O)C2=C(C)OC(=N2)[C@]([H])(C)N=C(O)C2=C(C)OC(=N2)[C@]([H])(CC2=CC=CC=C2)N=C(O)CN=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(C)N=C(O)C2=COC1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C58H70N12O12/c1-7-31(2)45-55-64-40(30-80-55)48(72)61-33(4)56(77)70-26-16-23-43(70)58(79)69-25-14-21-41(69)49(73)59-29-44(71)62-38(27-36-17-10-8-11-18-36)54-67-46(35(6)82-54)51(75)60-32(3)53-66-47(34(5)81-53)52(76)63-39(28-37-19-12-9-13-20-37)57(78)68-24-15-22-42(68)50(74)65-45/h8-13,17-20,30-33,38-39,41-43,45H,7,14-16,21-29H2,1-6H3,(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,76)(H,65,74)/t31-,32-,33-,38-,39-,41-,42-,43-,45-/m0/s1

> <INCHI_KEY>
QDAUOBXWEKQKBF-DOWNRXLQSA-N

> <FORMULA>
C58H70N12O12

> <MOLECULAR_WEIGHT>
1127.27

> <EXACT_MASS>
1126.523615742

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
152

> <JCHEM_AVERAGE_POLARIZABILITY>
115.57743832204363

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-2,9,18,25,40,43-hexahydroxy-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),2,5(51),7,9,18,21(50),23,25,40,43,46(49)-dodecaene-12,28,34-trione

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
5.964698977594096

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3720142603782652

> <JCHEM_PKA_STRONGEST_BASIC>
1.9010252357433344

> <JCHEM_POLAR_SURFACE_AREA>
334.5599999999999

> <JCHEM_REFRACTIVITY>
296.85999999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-2,9,18,25,40,43-hexahydroxy-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),2,5(51),7,9,18,21(50),23,25,40,43,46(49)-dodecaene-12,28,34-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      25.658  -0.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      22.690  -0.013   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.318  -0.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.313 -10.024   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.834   4.129   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.580  -3.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.560  -1.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.103  -7.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.373   6.656   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.489  -8.960   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.201  -6.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.889   7.067   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.759   5.165   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.378 -13.283   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.486   2.511   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.325 -11.656   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.973  -9.372   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.686  -6.801   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.791   5.988   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.661   4.086   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.855 -13.511   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.919   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.120 -12.615   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.317   1.216   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.821 -11.657   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.678 -10.024   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.556  -8.703   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.078   3.417   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.806 -10.617   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.814  -5.788   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      23.076  -1.504   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.802  -0.594   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      20.829  -9.613   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.660   2.599   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.818  -4.418   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.072  -8.292   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.177   4.497   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.654  -7.623   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.464   1.926   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      22.345  -6.252   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.167 -12.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.825   0.410   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.836 -11.765   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.727  -9.519   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      21.978  -2.583   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.286  -3.955   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.796   1.559   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.934  -7.736   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.683 -11.722   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.905  -0.688   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.697  -2.471   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.287   1.945   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.900   0.486   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.268  -6.133   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      22.364  -4.074   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      19.731 -10.692   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      17.949   1.515   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      16.345 -12.151   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      12.297 -10.231   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      10.188  -2.085   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      20.443  -8.122   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      10.138  -8.035   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0      15.366   0.847   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0      21.266  -5.154   0.000  0.00  0.00           N+0
HETATM   65  N   UNK     0      20.494  -2.172   0.000  0.00  0.00           N+0
HETATM   66  N   UNK     0      12.385   0.075   0.000  0.00  0.00           N+0
HETATM   67  N   UNK     0       9.366  -5.053   0.000  0.00  0.00           N+0
HETATM   68  N   UNK     0      18.334   0.024   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      15.265 -11.053   0.000  0.00  0.00           N+0
HETATM   70  N   UNK     0      18.247 -10.281   0.000  0.00  0.00           N+0
HETATM   71  O   UNK     0       8.236  -9.905   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      23.014  -8.834   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      11.585 -12.801   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      21.884   0.501   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       7.618  -1.373   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      14.698   3.429   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      20.117 -12.183   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.047   2.595   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      15.934 -13.635   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      23.827  -4.248   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.320   1.840   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       6.805  -5.958   0.000  0.00  0.00           O+0
HETATM   83  H   UNK     0      24.174  -0.424   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.704  -1.674   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      21.927  -8.533   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.040  -9.114   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      14.980   2.337   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      13.188 -13.321   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      21.268   0.950   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      17.582 -13.284   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      21.592  -1.092   0.000  0.00  0.00           H+0
CONECT    1    7                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7    1   31                                                       
CONECT    8   10   11                                                       
CONECT    9   12   13                                                       
CONECT   10    8   17                                                       
CONECT   11    8   18                                                       
CONECT   12    9   19                                                       
CONECT   13    9   20                                                       
CONECT   14   21   25                                                       
CONECT   15   22   24                                                       
CONECT   16   23   26                                                       
CONECT   17   10   36                                                       
CONECT   18   11   36                                                       
CONECT   19   12   37                                                       
CONECT   20   13   37                                                       
CONECT   21   14   41                                                       
CONECT   22   15   42                                                       
CONECT   23   16   43                                                       
CONECT   24   15   68                                                       
CONECT   25   14   69                                                       
CONECT   26   16   70                                                       
CONECT   27   36   38                                                       
CONECT   28   37   39                                                       
CONECT   29   44   59                                                       
CONECT   30   40   80                                                       
CONECT   31    2    7   45   83                                             
CONECT   32    3   53   60   84                                             
CONECT   33    4   56   61   85                                             
CONECT   34    5   47   81                                                  
CONECT   35    6   46   82                                                  
CONECT   36   17   18   27                                                  
CONECT   37   19   20   28                                                  
CONECT   38   27   54   62   86                                             
CONECT   39   28   57   63   87                                             
CONECT   40   30   48   64                                                  
CONECT   41   21   49   69   88                                             
CONECT   42   22   50   68   89                                             
CONECT   43   23   58   70   90                                             
CONECT   44   29   62   71                                                  
CONECT   45   31   55   65   91                                             
CONECT   46   35   51   67                                                  
CONECT   47   34   52   66                                                  
CONECT   48   40   61   72                                                  
CONECT   49   41   59   73                                                  
CONECT   50   42   65   74                                                  
CONECT   51   46   60   75                                                  
CONECT   52   47   63   76                                                  
CONECT   53   32   66   81                                                  
CONECT   54   38   67   82                                                  
CONECT   55   45   64   80                                                  
CONECT   56   33   70   77                                                  
CONECT   57   39   68   78                                                  
CONECT   58   43   69   79                                                  
CONECT   59   29   49                                                       
CONECT   60   32   51                                                       
CONECT   61   33   48                                                       
CONECT   62   38   44                                                       
CONECT   63   39   52                                                       
CONECT   64   40   55                                                       
CONECT   65   45   50                                                       
CONECT   66   47   53                                                       
CONECT   67   46   54                                                       
CONECT   68   24   42   57                                                  
CONECT   69   25   41   58                                                  
CONECT   70   26   43   56                                                  
CONECT   71   44                                                            
CONECT   72   48                                                            
CONECT   73   49                                                            
CONECT   74   50                                                            
CONECT   75   51                                                            
CONECT   76   52                                                            
CONECT   77   56                                                            
CONECT   78   57                                                            
CONECT   79   58                                                            
CONECT   80   30   55                                                       
CONECT   81   34   53                                                       
CONECT   82   35   54                                                       
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   45                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  198    0
END

Synonyms

Not Available

Molecular Formula

C₅₈H₇₀N₁₂O₁₂

Average Mass

1127.27

Monoisotopic Mass

1126.523615742

IUPAC Name

(4S,11S,17S,20S,27S,33S,39S,45S)-11,45-dibenzyl-20-[(2S)-butan-2-yl]-2,9,18,25,40,43-hexahydroxy-4,7,27,48-tetramethyl-6,22,47-trioxa-3,10,13,19,26,29,35,41,44,49,50,51-dodecaazaheptacyclo[44.2.1.1^{5,8}.1^{21,24}.0^{13,17}.0^{29,33}.0^{35,39}]henpentaconta-1(48),2,5(51),7,9,18,21(50),23,25,40,43,46(49)-dodecaene-12,28,34-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@](C)(CC)[C@]1([H])N=C(O)[C@]2([H])CCCN2C(=O)[C@]([H])(CC2=CC=CC=C2)N=C(O)C2=C(C)OC(=N2)[C@]([H])(C)N=C(O)C2=C(C)OC(=N2)[C@]([H])(CC2=CC=CC=C2)N=C(O)CN=C(O)[C@]2([H])CCCN2C(=O)[C@]2([H])CCCN2C(=O)[C@]([H])(C)N=C(O)C2=COC1=N2

InChI Identifier

InChI=1S/C58H70N12O12/c1-7-31(2)45-55-64-40(30-80-55)48(72)61-33(4)56(77)70-26-16-23-43(70)58(79)69-25-14-21-41(69)49(73)59-29-44(71)62-38(27-36-17-10-8-11-18-36)54-67-46(35(6)82-54)51(75)60-32(3)53-66-47(34(5)81-53)52(76)63-39(28-37-19-12-9-13-20-37)57(78)68-24-15-22-42(68)50(74)65-45/h8-13,17-20,30-33,38-39,41-43,45H,7,14-16,21-29H2,1-6H3,(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,76)(H,65,74)/t31-,32-,33-,38-,39-,41-,42-,43-,45-/m0/s1

InChI Key

QDAUOBXWEKQKBF-DOWNRXLQSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Oxazole
Azole
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.056 g/L	ALOGPS
logP	3.82	ALOGPS
logP	5.96	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.37	ChemAxon
pKa (Strongest Basic)	1.9	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	334.56 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	296.86 m³·mol⁻¹	ChemAxon
Polarizability	115.58 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-17	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Microbial Pathways

Pathways

Not Available

Metabolic Reactions

Reactions

This table shows at most 20 reactions. For the full list of associated reactions:

See All Associated Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Bacteria	Cyanobacteria	1	Human feces	Metabolic reconstruction

Exposure Sources

Other Exposures

Source Type	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58196766

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589594

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

CMMC Knowledgebase

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Wewakazole B (MMDBc0021878)

MOL for #<Metabolite:0x00007f8dd3fef390>

3D MOL for #<Metabolite:0x00007f8dd3fef390>

3D SDF for #<Metabolite:0x00007f8dd3fef390>

3D-SDF for #<Metabolite:0x00007f8dd3fef390>

PDB for #<Metabolite:0x00007f8dd3fef390>

3D PDB for #<Metabolite:0x00007f8dd3fef390>

SMILES for #<Metabolite:0x00007f8dd3fef390>

INCHI for #<Metabolite:0x00007f8dd3fef390>

Structure for #<Metabolite:0x00007f8dd3fef390>

3D Structure for #<Metabolite:0x00007f8dd3fef390>