MiMeDB: Showing metabocard for YM-266184 (MMDBc0007601)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 00:43:32 UTC

Update Date

2022-08-31 06:27:31 UTC

Metabolite ID

MMDBc0007601

Metabolite Identification

Common Name

YM-266184

Description

(2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidic acid belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides (2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1⁸,¹¹.1¹⁵,¹⁸.1²²,²⁵.0²,⁷]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidic acid is a strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152102432D          

 80 87  0  0  0  0            999 V2000
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M  END


  Mrv1652305152102432D          

 80 87  0  0  0  0            999 V2000
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    2.6929   -5.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030   -2.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2116    2.5248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8426   -4.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111   -4.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598    0.0719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3910   -0.0664    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5098   -2.6203    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8306   -0.6458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -3.5159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1822   -5.1017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1668   -5.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675    0.9487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 12 11  2  0  0  0  0
 20  3  1  0  0  0  0
 20 13  1  0  0  0  0
 21  4  1  0  0  0  0
 22  5  1  0  0  0  0
 23 11  1  0  0  0  0
 24  9  2  0  0  0  0
 25 10  2  0  0  0  0
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 29 15  2  0  0  0  0
 30 18  2  0  0  0  0
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 32 19  2  0  0  0  0
 33 21  1  0  0  0  0
 34 22  1  0  0  0  0
 35 23  2  0  0  0  0
 35 27  1  0  0  0  0
 37 24  1  0  0  0  0
 38 28  1  0  0  0  0
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 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 33  1  0  0  0  0
 43 23  1  0  0  0  0
 44 25  1  0  0  0  0
 45 26  1  0  0  0  0
 46 32  1  0  0  0  0
 47 34  1  0  0  0  0
 48 36  1  0  0  0  0
 49  6  1  0  0  0  0
 49  7  1  0  0  0  0
 49 36  1  0  0  0  0
 50 13  1  4  0  0  0
 50 37  2  0  0  0  0
 51 26  2  0  0  0  0
 51 35  1  0  0  0  0
 52 24  1  4  0  0  0
 52 38  2  0  0  0  0
 53 25  1  4  0  0  0
 53 42  2  0  0  0  0
 54 27  1  0  0  0  0
 54 47  2  0  0  0  0
 55 29  1  0  0  0  0
 55 43  2  0  0  0  0
 56 31  1  0  0  0  0
 56 44  2  0  0  0  0
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 58 30  1  0  0  0  0
 58 48  2  0  0  0  0
 59 32  1  0  0  0  0
 59 45  2  0  0  0  0
 60 33  1  4  0  0  0
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 75 46  1  0  0  0  0
 76 19  1  0  0  0  0
 76 45  1  0  0  0  0
 77 14  1  0  0  0  0
 77 47  1  0  0  0  0
 78 18  1  0  0  0  0
 78 48  1  0  0  0  0
 79  9  1  0  0  0  0
 80 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007601

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(/N=C(O)C1=CSC(=N1)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=CS1)C(O)=NC(C(C)O)C(O)=N\C(=C(\[H])C)C1=NC(=CS1)C(O)=NC(C1=NC(=CS1)C(O)=NC(C(C)OC)C1=NC2=CS1)C(C)(C)O)C(O)=NCC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-

> <INCHI_KEY>
DOYFHLROJAEHDR-BCTCXFRGSA-N

> <FORMULA>
C49H49N13O10S6

> <MOLECULAR_WEIGHT>
1172.37

> <EXACT_MASS>
1171.204961874

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
127

> <JCHEM_AVERAGE_POLARIZABILITY>
119.05524881747648

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidic acid

> <ALOGPS_LOGP>
4.83

> <JCHEM_LOGP>
7.41328503996554

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.425942596240824

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4076851700177482

> <JCHEM_PKA_STRONGEST_BASIC>
3.2778411462984143

> <JCHEM_POLAR_SURFACE_AREA>
352.5300000000001

> <JCHEM_REFRACTIVITY>
324.582

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1^{8,11}.1^{15,18}.1^{22,25}.0^{2,7}]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidic acid

> <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     -10.127 -13.461   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.494   3.881   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.726 -16.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.740   6.298   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.069 -10.139   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.084  -9.232   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.097  -7.055   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.978  -9.688   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.161 -11.921   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.701   2.355   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.824   0.446   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.278  -0.062   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.110 -14.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.778  -5.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.447   1.216   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.862  -6.366   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.065  -1.640   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.200  -9.972   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.509  -2.138   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.076 -15.682   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.907   5.293   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.503  -8.707   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.343  -0.559   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.845 -11.122   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.483   1.412   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.564  -1.575   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.369  -4.127   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.596  -7.244   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.756   2.593   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.318  -8.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.706  -2.364   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.001  -3.592   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.620   3.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.460  -7.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.056  -2.072   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.920  -7.041   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.494 -11.862   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.562  -8.783   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.567   3.614   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.240  -8.773   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.517  -4.434   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.088   3.313   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.984   0.842   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.271   0.090   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.018  -2.083   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.879  -4.857   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.378  -6.405   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.701  -7.983   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.002  -8.137   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -7.460 -13.402   0.000  0.00  0.00           N+0
HETATM   51  N   UNK     0      -1.398  -2.580   0.000  0.00  0.00           N+0
HETATM   52  N   UNK     0      -8.879  -9.582   0.000  0.00  0.00           N+0
HETATM   53  N   UNK     0      10.401   2.508   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0       1.701  -4.900   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       1.234   2.361   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      11.597  -1.295   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0      -6.371  -6.311   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0       8.246  -7.481   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0      -4.462  -3.558   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0       6.084   3.882   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0       3.773  -8.306   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      11.877  -5.835   0.000  0.00  0.00           N+0
HETATM   63  O   UNK     0      -7.392 -16.481   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.361   5.801   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -6.178 -11.063   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.212  -9.524   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.047   5.063   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       5.027 -10.298   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.006  -4.830   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       9.728   4.713   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      10.906  -9.219   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      -0.021  -8.482   0.000  0.00  0.00           O+0
HETATM   73  S   UNK     0       2.352   0.134   0.000  0.00  0.00           S+0
HETATM   74  S   UNK     0      13.797  -0.124   0.000  0.00  0.00           S+0
HETATM   75  S   UNK     0      -8.418  -4.891   0.000  0.00  0.00           S+0
HETATM   76  S   UNK     0      -5.284  -1.205   0.000  0.00  0.00           S+0
HETATM   77  S   UNK     0      -0.154  -6.563   0.000  0.00  0.00           S+0
HETATM   78  S   UNK     0       9.673  -9.523   0.000  0.00  0.00           S+0
HETATM   79  H   UNK     0     -11.511 -11.181   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      14.126   1.771   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5   22                                                            
CONECT    6   49                                                            
CONECT    7   49                                                            
CONECT    8   72                                                            
CONECT    9    1   24   79                                                  
CONECT   10    2   25   80                                                  
CONECT   11   12   23                                                       
CONECT   12   11   26                                                       
CONECT   13   20   50                                                       
CONECT   14   27   77                                                       
CONECT   15   29   73                                                       
CONECT   16   28   75                                                       
CONECT   17   31   74                                                       
CONECT   18   30   78                                                       
CONECT   19   32   76                                                       
CONECT   20    3   13   63                                                  
CONECT   21    4   33   64                                                  
CONECT   22    5   34   72                                                  
CONECT   23   11   35   43                                                  
CONECT   24    9   37   52                                                  
CONECT   25   10   44   53                                                  
CONECT   26   12   45   51                                                  
CONECT   27   14   35   54                                                  
CONECT   28   16   38   57                                                  
CONECT   29   15   39   55                                                  
CONECT   30   18   40   58                                                  
CONECT   31   17   41   56                                                  
CONECT   32   19   46   59                                                  
CONECT   33   21   42   60                                                  
CONECT   34   22   47   61                                                  
CONECT   35   23   27   51                                                  
CONECT   36   48   49   62                                                  
CONECT   37   24   50   65                                                  
CONECT   38   28   52   66                                                  
CONECT   39   29   60   67                                                  
CONECT   40   30   61   68                                                  
CONECT   41   31   62   69                                                  
CONECT   42   33   53   70                                                  
CONECT   43   23   55   73                                                  
CONECT   44   25   56   74                                                  
CONECT   45   26   59   76                                                  
CONECT   46   32   57   75                                                  
CONECT   47   34   54   77                                                  
CONECT   48   36   58   78                                                  
CONECT   49    6    7   36   71                                             
CONECT   50   13   37                                                       
CONECT   51   26   35                                                       
CONECT   52   24   38                                                       
CONECT   53   25   42                                                       
CONECT   54   27   47                                                       
CONECT   55   29   43                                                       
CONECT   56   31   44                                                       
CONECT   57   28   46                                                       
CONECT   58   30   48                                                       
CONECT   59   32   45                                                       
CONECT   60   33   39                                                       
CONECT   61   34   40                                                       
CONECT   62   36   41                                                       
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
CONECT   71   49                                                            
CONECT   72    8   22                                                       
CONECT   73   15   43                                                       
CONECT   74   17   44                                                       
CONECT   75   16   46                                                       
CONECT   76   19   45                                                       
CONECT   77   14   47                                                       
CONECT   78   18   48                                                       
CONECT   79    9                                                            
CONECT   80   10                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  174    0
END

Synonyms

Value	Source
(2E)-2-{[(2-{2-[(26Z)-26-ethylidene-14,21,28,31-tetrahydroxy-29-(1-hydroxyethyl)-19-(2-hydroxypropan-2-yl)-12-(1-methoxyethyl)-10,17,24,34-tetrathia-6,13,20,27,30,35,36,37,38-nonaazahexacyclo[30.2.1.1,.1,.1,.0,]octatriaconta-1(35),2(7),3,5,8,11(38),13,15,18(37),20,22,25(36),27,30,32-pentadecaen-5-yl]-1,3-thiazol-4-yl}-1,3-thiazol-4-yl)(hydroxy)methylidene]amino}-N-(2-oxopropyl)but-2-enimidate	Generator

Molecular Formula

C₄₉H₄₉N₁₃O₁₀S₆

Average Mass

1172.37

Monoisotopic Mass

1171.204961874

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(/N=C(O)C1=CSC(=N1)C1=CSC(=N1)C1=NC2=C(C=C1)C1=NC(=CS1)C(O)=NC(C(C)O)C(O)=N\C(=C(\[H])C)C1=NC(=CS1)C(O)=NC(C1=NC(=CS1)C(O)=NC(C(C)OC)C1=NC2=CS1)C(C)(C)O)C(O)=NCC(C)=O

InChI Identifier

InChI=1S/C49H49N13O10S6/c1-9-24(37(65)50-13-20(3)63)52-38(66)28-16-75-46(57-28)32-19-76-45(59-32)26-12-11-23-35(51-26)27-14-77-47(54-27)34(22(5)72-8)61-40(68)30-18-78-48(58-30)36(49(6,7)71)62-41(69)31-17-74-44(56-31)25(10-2)53-42(70)33(21(4)64)60-39(67)29-15-73-43(23)55-29/h9-12,14-19,21-22,33-34,36,64,71H,13H2,1-8H3,(H,50,65)(H,52,66)(H,53,70)(H,60,67)(H,61,68)(H,62,69)/b24-9+,25-10-

InChI Key

DOYFHLROJAEHDR-BCTCXFRGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid amide
Alpha-amino acid or derivatives
2-heteroaryl carboxamide
Thiazolecarboxamide
Thiazolecarboxylic acid or derivatives
2,4-disubstituted 1,3-thiazole
N-acyl-amine
Pyridine
Tertiary alcohol
Azole
Heteroaromatic compound
Thiazole
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Lactam
Ketone
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Organoheterocyclic compound
Alcohol
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Organonitrogen compound
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	0.0056 g/L	ALOGPS
logP	4.83	ALOGPS
logP	7.41	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	1.41	ChemAxon
pKa (Strongest Basic)	3.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	352.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	324.58 m³·mol⁻¹	ChemAxon
Polarizability	119.06 Å³	ChemAxon
Number of Rings	8	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
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

Metabolic Reactions

Not Available

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	Firmicutes	1	Human	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	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

78444064

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101237084

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

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 YM-266184 (MMDBc0007601)

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3D Structure for #<Metabolite:0x00007fa50001f200>