NP-MRD: Showing NP-Card for Siomycin B (NP0062288)

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Record Information

Version

2.0

Created at

2022-04-28 06:58:50 UTC

Updated at

2022-04-28 06:58:50 UTC

NP-MRD ID

NP0062288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Siomycin B

Description

2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-28-oxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]Tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,51,54,57,60-icosaen-51-yl]-1,3-thiazole-4-carboximidic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Siomycin B is found in Streptomyces sioyaensis. Based on a literature review very few articles have been published on 2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-28-oxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2²⁹,³².1²,⁵.1¹²,¹⁵.1¹⁹,²².1³¹,³⁵.1⁵⁴,⁵⁷.0¹,⁵³]Tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,51,54,57,60-icosaen-51-yl]-1,3-thiazole-4-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208582D          

103112  0  0  1  0            999 V2000
    8.3888   -2.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9312   -3.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

178187  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282208582D          

103112  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0062288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1/NC(=O)[C@H](NC(=O)C2=CSC(=N2)[C@]23CCC(=N[C@@H]2C2=CSC(=N2)[C@H](NC(=O)C2=CSC(=N2)[C@H](NC(=O)[C@H]2CSC1=N2)[C@](C)(O)[C@H](C)O)[C@@H](C)OC(=O)C1=NC2=C(C=C[C@H](N[C@@H](C(C)C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N[C@H](C)C(=O)N3)[C@H]2O)C(=C1)[C@H](C)O)C1=NC(=CS1)C(N)=O)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C65H75N17O16S5/c1-12-33-58-76-40(20-100-58)55(93)81-48(64(11,97)30(10)85)61-77-39(21-102-61)53(91)80-44-29(9)98-62(96)36-17-32(27(7)83)31-13-14-34(46(86)45(31)71-36)70-42(23(2)3)56(94)69-25(5)51(89)67-24(4)50(88)68-26(6)52(90)82-65(63-78-41(22-103-63)54(92)79-43(28(8)84)57(95)73-33)16-15-35(59-75-38(19-99-59)49(66)87)72-47(65)37-18-101-60(44)74-37/h12-14,17-19,21-23,26-30,34,40,42-44,46-48,70,83-86,97H,4-5,15-16,20H2,1-3,6-11H3,(H2,66,87)(H,67,89)(H,68,88)(H,69,94)(H,73,95)(H,79,92)(H,80,91)(H,81,93)(H,82,90)/b33-12-/t26-,27+,28-,29-,30+,34+,40-,42+,43-,44-,46-,47-,48+,64-,65+/m1/s1

> <INCHI_KEY>
STTJBBWRTRUGII-QQBNXTJZSA-N

> <FORMULA>
C65H75N17O16S5

> <MOLECULAR_WEIGHT>
1510.72

> <EXACT_MASS>
1509.418125273

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
178

> <JCHEM_AVERAGE_POLARIZABILITY>
147.00703969672048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
-1.1388092486666659

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.371546975332832

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.756679639023062

> <JCHEM_PKA_STRONGEST_BASIC>
7.123254461702316

> <JCHEM_POLAR_SURFACE_AREA>
504.54

> <JCHEM_REFRACTIVITY>
374.9746

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-37-isopropyl-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      15.659  -5.247   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.490  -6.260   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.034  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.938  -6.274   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.772  -4.743   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0      11.417  -6.593   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.212  -5.611   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.817  -6.264   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.231  -4.068   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      11.759  -3.876   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       9.826  -2.553   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       9.257  -1.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.280   0.503   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.766   0.783   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      10.081   1.646   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.206   2.862   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.368   1.691   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.880   1.260   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      14.126  -0.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.479  -1.254   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.775  -2.624   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0      17.200  -1.864   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      18.850  -1.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.352  -1.225   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      21.145  -2.545   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      21.576  -0.192   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      22.526   1.079   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.827   0.255   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.764  -1.283   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      23.281   2.505   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      22.601   3.923   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      23.641   5.103   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.262   6.676   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      24.717   7.182   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0      22.593   8.122   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      21.600   9.364   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.391  10.435   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      18.876  10.011   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      17.873  11.234   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      16.231  11.232   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.033  12.759   0.000  0.00  0.00           O+0
HETATM   42  N   UNK     0      14.667  10.822   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      13.428   9.752   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.624   8.767   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.351   7.418   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.868   7.695   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.611   9.043   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      17.445   6.263   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      16.469   5.045   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      17.012   3.585   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.108   2.317   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.719   0.863   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      16.559  -0.738   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      15.985  -2.392   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.209  -3.757   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      13.679  -3.585   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      17.388  -3.028   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      18.628  -3.941   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      17.539  -4.560   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      18.261   0.742   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      19.175   1.965   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      18.561   3.384   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.528   4.597   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.975   6.032   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      21.050   4.363   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      22.013   5.565   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      21.608   2.928   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      14.577   2.488   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      15.814   9.745   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.281   8.569   0.000  0.00  0.00           C+0
HETATM   71  N   UNK     0      12.653   7.024   0.000  0.00  0.00           N+0
HETATM   72  C   UNK     0      11.406   6.080   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.334   4.397   0.000  0.00  0.00           C+0
HETATM   74  N   UNK     0      10.069   5.275   0.000  0.00  0.00           N+0
HETATM   75  C   UNK     0       8.676   4.619   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       8.548   3.084   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.813   2.206   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       7.411   5.498   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0       5.957   4.990   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0       5.026   6.217   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       5.904   7.482   0.000  0.00  0.00           C+0
HETATM   82  S   UNK     0       7.378   7.037   0.000  0.00  0.00           S+0
HETATM   83  C   UNK     0       3.486   6.184   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0       2.688   7.501   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0       2.745   4.834   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0      10.195   7.072   0.000  0.00  0.00           C+0
HETATM   87  S   UNK     0      10.703   8.538   0.000  0.00  0.00           S+0
HETATM   88  C   UNK     0      18.845  12.472   0.000  0.00  0.00           C+0
HETATM   89  S   UNK     0      20.335  12.009   0.000  0.00  0.00           S+0
HETATM   90  C   UNK     0      22.716  10.426   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      21.654  11.542   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      23.777   9.310   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      23.832  11.487   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      23.470  12.984   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      25.309  11.051   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      25.028   4.359   0.000  0.00  0.00           C+0
HETATM   97  S   UNK     0      24.816   2.814   0.000  0.00  0.00           S+0
HETATM   98  C   UNK     0      19.158  -3.337   0.000  0.00  0.00           C+0
HETATM   99  O   UNK     0      20.619  -3.824   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0      18.826  -4.841   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0      12.685  -0.885   0.000  0.00  0.00           C+0
HETATM  102  S   UNK     0      11.671   0.292   0.000  0.00  0.00           S+0
HETATM  103  C   UNK     0       7.741  -1.354   0.000  0.00  0.00           C+0
CONECT    1    2   55                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13  103                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   73   77                                             
CONECT   17   16   18  102                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20  101                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   98                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   97                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   96                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   90                                                  
CONECT   37   36   38   89                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   88                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   70                                                  
CONECT   44   43   45   69                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   64                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   62                                                  
CONECT   51   50   52   68                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54    1   56                                                  
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   52   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   50   63                                                  
CONECT   63   62   64   65                                                  
CONECT   64   63   48                                                       
CONECT   65   63   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65                                                            
CONECT   68   51                                                            
CONECT   69   44                                                            
CONECT   70   43   71   87                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   86                                                  
CONECT   73   72   16   74                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   78                                                  
CONECT   76   75   77                                                       
CONECT   77   76   16                                                       
CONECT   78   75   79   82                                                  
CONECT   79   78   80                                                       
CONECT   80   79   81   83                                                  
CONECT   81   80   82                                                       
CONECT   82   81   78                                                       
CONECT   83   80   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86   72   87                                                       
CONECT   87   86   70                                                       
CONECT   88   39   89                                                       
CONECT   89   88   37                                                       
CONECT   90   36   91   92   93                                             
CONECT   91   90                                                            
CONECT   92   90                                                            
CONECT   93   90   94   95                                                  
CONECT   94   93                                                            
CONECT   95   93                                                            
CONECT   96   32   97                                                       
CONECT   97   96   30                                                       
CONECT   98   23   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98                                                            
CONECT  101   19  102                                                       
CONECT  102  101   17                                                       
CONECT  103   12                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  224    0
END

View in JSmol

Synonyms

Value

Source

2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-Dihydroxybutan-2-yl]-11-ethylidene-6,9,16,23,38,41,44,47,59-nonahydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-28-oxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2,.1,.1,.1,.1,.1,.0,]tetrahexaconta-2(64),4,6,9,12(63),16,19(62),21,23,29,31,33,38,41,44,47,51,54,57,60-icosaen-51-yl]-1,3-thiazole-4-carboximidate

Generator

Chemical Formula

C₆₅H₇₅N₁₇O₁₆S₅

Average Mass

1510.7200 Da

Monoisotopic Mass

1509.41813 Da

IUPAC Name

2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-37-(propan-2-yl)-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide

Traditional Name

2-[(1S,8R,11Z,15S,18R,25R,26R,35S,37S,46R,53S,59R)-18-[(2S,3S)-2,3-dihydroxybutan-2-yl]-11-ethylidene-59-hydroxy-8-[(1R)-1-hydroxyethyl]-60-[(1S)-1-hydroxyethyl]-37-isopropyl-26,46-dimethyl-40,43-dimethylidene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,30,36,39,42,45,48,52,58,62,63,64-pentadecaazanonacyclo[23.23.9.2^{29,32}.1^{2,5}.1^{12,15}.1^{19,22}.1^{31,35}.1^{54,57}.0^{1,53}]tetrahexaconta-2(64),4,12(63),19(62),21,29,31,33,51,54,57,60-dodecaen-51-yl]-1,3-thiazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

C\C=C1/NC(=O)[C@H](NC(=O)C2=CSC(=N2)[C@]23CCC(=N[C@@H]2C2=CSC(=N2)[C@H](NC(=O)C2=CSC(=N2)[C@H](NC(=O)[C@H]2CSC1=N2)[C@](C)(O)[C@H](C)O)[C@@H](C)OC(=O)C1=NC2=C(C=C[C@H](N[C@@H](C(C)C)C(=O)NC(=C)C(=O)NC(=C)C(=O)N[C@H](C)C(=O)N3)[C@H]2O)C(=C1)[C@H](C)O)C1=NC(=CS1)C(N)=O)[C@@H](C)O

InChI Identifier

InChI=1S/C65H75N17O16S5/c1-12-33-58-76-40(20-100-58)55(93)81-48(64(11,97)30(10)85)61-77-39(21-102-61)53(91)80-44-29(9)98-62(96)36-17-32(27(7)83)31-13-14-34(46(86)45(31)71-36)70-42(23(2)3)56(94)69-25(5)51(89)67-24(4)50(88)68-26(6)52(90)82-65(63-78-41(22-103-63)54(92)79-43(28(8)84)57(95)73-33)16-15-35(59-75-38(19-99-59)49(66)87)72-47(65)37-18-101-60(44)74-37/h12-14,17-19,21-23,26-30,34,40,42-44,46-48,70,83-86,97H,4-5,15-16,20H2,1-3,6-11H3,(H2,66,87)(H,67,89)(H,68,88)(H,69,94)(H,73,95)(H,79,92)(H,80,91)(H,81,93)(H,82,90)/b33-12-/t26-,27+,28-,29-,30+,34+,40-,42+,43-,44-,46-,47-,48+,64-,65+/m1/s1

InChI Key

STTJBBWRTRUGII-QQBNXTJZSA-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 sioyaensis	Bacteria	KNApSAcK

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
Pyridine carboxylic acid
Aralkylamine
Tetrahydropyridine
2,4-disubstituted 1,3-thiazole
Imidothiolactone
Pyridine
Heteroaromatic compound
Cyclic carboximidic acid
Meta-thiazoline
Thiazole
Tertiary alcohol
Azole
Secondary alcohol
Lactone
Ketimine
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Polyol
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Imine
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.18	ALOGPS
logP	-1.1	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	10.76	ChemAxon
pKa (Strongest Basic)	7.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	504.54 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	374.97 m³·mol⁻¹	ChemAxon
Polarizability	147.01 Å³	ChemAxon
Number of Rings	10	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162914572

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Siomycin B (NP0062288)

MOL for NP0062288 (Siomycin B)

3D MOL for NP0062288 (Siomycin B)

3D SDF for NP0062288 (Siomycin B)

3D-SDF for NP0062288 (Siomycin B)

PDB for NP0062288 (Siomycin B)

3D PDB for NP0062288 (Siomycin B)

SMILES for NP0062288 (Siomycin B)

INCHI for NP0062288 (Siomycin B)

Structure for NP0062288 (Siomycin B)

3D Structure for NP0062288 (Siomycin B)