MiMeDB: Showing metabocard for Bk-1229 (MMDBc0018448)

Record Information

Version

2.0

Status

Detected and Quantified

Creation Date

2021-05-15 08:38:26 UTC

Update Date

2025-10-07 16:06:49 UTC

Metabolite ID

MMDBc0018448

Metabolite Identification

Common Name

Bk-1229

Description

Bk-1229 is a novel octapeptide belonging to the class of nonproteinogenic amino acid derivatives. Its chemical structure includes unique components such as beta-hydroxytyrosine, beta-hydroxyasparagine, and an innovative fatty acyl amino acid, which contribute to its distinct properties (PMID:20085289 ). The incorporation of these nonstandard amino acids suggests potential modifications in peptide conformation and functionality, influencing interactions with biological targets. Bk-1229 may participate in various biochemical pathways, potentially affecting cellular signaling and metabolic processes, although specific pathways remain to be fully elucidated. The presence of beta-hydroxytyrosine and beta-hydroxyasparagine could suggest involvement in oxidative stress responses and cellular signaling cascades, while the fatty acyl component may influence membrane interactions or lipid metabolism. Further studies are needed to characterize the precise biochemical roles and mechanisms of action of Bk-1229 in biological systems.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152110382D          

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M  END


  Mrv1652305152110382D          

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M  END
> <DATABASE_ID>
MMDBc0018448

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(O)(CC1([H])CC(O)=N[C@]([H])(CO)C(O)=NC([H])(C(O)=N[C@]([H])(CC(O)=N)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N1)[C@]([H])(O)C(O)=N)C([H])(O)C1=CC=C(O)C=C1)C([H])(O)C([H])(CCCCCCCCCCC)O[C@@]1([H])OC[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25?,27-,28+,29-,30+,31?,32+,33?,38?,39+,40?,41?,42-,43+,44+,52-/m1/s1

> <INCHI_KEY>
WATGQJRVYCRUDS-TWEVVRIGSA-N

> <FORMULA>
C52H83N11O23

> <MOLECULAR_WEIGHT>
1230.29

> <EXACT_MASS>
1229.566327977

> <JCHEM_ACCEPTOR_COUNT>
34

> <JCHEM_ATOM_COUNT>
169

> <JCHEM_AVERAGE_POLARIZABILITY>
120.95982781997789

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
24

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
-0.9298297820000027

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.647549024583074

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2403255631003063

> <JCHEM_POLAR_SURFACE_AREA>
613.7200000000004

> <JCHEM_REFRACTIVITY>
326.43549999999965

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic 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     -12.631 -13.863   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.298 -14.633   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.964 -13.863   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.630 -14.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.297 -13.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.963 -14.633   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.629 -13.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.296 -14.633   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.962 -13.863   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.628 -14.633   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.705 -13.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.387 -16.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.762 -15.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.661 -14.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.036 -14.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.040 -13.863   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.648 -13.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.490 -20.385   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.403 -25.100   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.471 -25.323   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.611 -14.085   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.344 -22.408   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.962 -16.943   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.938 -16.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.374 -14.633   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.485 -13.569   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.273 -21.328   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.620 -24.157   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.373 -15.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.562 -21.465   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.706 -14.633   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.962 -18.483   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.039 -14.633   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.916 -20.968   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.610 -26.626   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.174 -12.909   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.253 -26.266   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.214 -18.636   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.721 -17.830   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.664 -18.116   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.373 -13.863   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.628 -19.253   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.503 -18.773   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.705 -18.483   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.711 -20.299   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      16.481 -22.854   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.195 -23.574   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      11.581 -16.527   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.354 -19.939   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.295 -17.247   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      14.640 -19.219   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       0.705 -16.943   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      20.133 -20.025   0.000  0.00  0.00           N+0
HETATM   54  N   UNK     0      13.036 -27.209   0.000  0.00  0.00           N+0
HETATM   55  N   UNK     0       5.493 -21.242   0.000  0.00  0.00           N+0
HETATM   56  N   UNK     0      15.263 -23.797   0.000  0.00  0.00           N+0
HETATM   57  N   UNK     0       6.087 -15.721   0.000  0.00  0.00           N+0
HETATM   58  N   UNK     0      12.828 -25.683   0.000  0.00  0.00           N+0
HETATM   59  N   UNK     0       9.843 -14.296   0.000  0.00  0.00           N+0
HETATM   60  N   UNK     0      14.848 -20.745   0.000  0.00  0.00           N+0
HETATM   61  N   UNK     0      10.987 -22.048   0.000  0.00  0.00           N+0
HETATM   62  N   UNK     0      13.007 -17.110   0.000  0.00  0.00           N+0
HETATM   63  N   UNK     0       7.928 -19.356   0.000  0.00  0.00           N+0
HETATM   64  O   UNK     0      12.436 -12.555   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.552 -23.934   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      15.759 -12.054   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       4.706 -16.173   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -3.296 -19.253   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.124 -22.494   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.393 -27.569   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       9.902 -11.553   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      14.461 -27.792   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      15.839 -19.111   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       3.373 -12.323   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -0.628 -20.793   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       5.078 -18.190   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       2.039 -19.253   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       8.136 -20.882   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      17.906 -23.437   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.977 -24.517   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      10.364 -17.470   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      10.571 -18.996   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       4.756 -17.295   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      16.118 -19.650   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -0.628 -16.173   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       2.039 -16.173   0.000  0.00  0.00           O+0
HETATM   87  H   UNK     0       8.707 -15.403   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      17.698 -21.911   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      13.838 -23.214   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.792 -15.600   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       9.769 -22.991   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.706 -13.093   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.962 -20.023   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.039 -13.093   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.997 -19.579   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.938 -16.887   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      13.488 -17.121   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.373 -15.403   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.628 -17.713   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.285 -19.716   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.705 -20.023   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.039 -17.713   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   33                                                       
CONECT   12   14   24                                                       
CONECT   13   15   24                                                       
CONECT   14   12   26                                                       
CONECT   15   13   26                                                       
CONECT   16   25   31                                                       
CONECT   17   25   36                                                       
CONECT   18   27   34                                                       
CONECT   19   28   35                                                       
CONECT   20   37   56                                                       
CONECT   21   29   64                                                       
CONECT   22   30   65                                                       
CONECT   23   32   85                                                       
CONECT   24   12   13   40                                                  
CONECT   25   16   17   57   87                                             
CONECT   26   14   15   66                                                  
CONECT   27   18   46   60   88                                             
CONECT   28   19   47   58   89                                             
CONECT   29   21   48   59   90                                             
CONECT   30   22   49   61   91                                             
CONECT   31   16   41   67   92                                             
CONECT   32   23   42   68   93                                             
CONECT   33   11   41   86   94                                             
CONECT   34   18   53   69                                                  
CONECT   35   19   54   70                                                  
CONECT   36   17   59   71                                                  
CONECT   37   20   58   72                                                  
CONECT   38   40   51   62   95                                             
CONECT   39   43   50   63   96                                             
CONECT   40   24   38   73   97                                             
CONECT   41   31   33   74   98                                             
CONECT   42   32   44   75   99                                             
CONECT   43   39   45   76  100                                             
CONECT   44   42   52   77  101                                             
CONECT   45   43   55   78                                                  
CONECT   46   27   56   79                                                  
CONECT   47   28   61   80                                                  
CONECT   48   29   62   81                                                  
CONECT   49   30   63   82                                                  
CONECT   50   39   57   83                                                  
CONECT   51   38   60   84                                                  
CONECT   52   44   85   86  102                                             
CONECT   53   34                                                            
CONECT   54   35                                                            
CONECT   55   45                                                            
CONECT   56   20   46                                                       
CONECT   57   25   50                                                       
CONECT   58   28   37                                                       
CONECT   59   29   36                                                       
CONECT   60   27   51                                                       
CONECT   61   30   47                                                       
CONECT   62   38   48                                                       
CONECT   63   39   49                                                       
CONECT   64   21                                                            
CONECT   65   22                                                            
CONECT   66   26                                                            
CONECT   67   31                                                            
CONECT   68   32                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   40                                                            
CONECT   74   41                                                            
CONECT   75   42                                                            
CONECT   76   43                                                            
CONECT   77   44                                                            
CONECT   78   45                                                            
CONECT   79   46                                                            
CONECT   80   47                                                            
CONECT   81   48                                                            
CONECT   82   49                                                            
CONECT   83   50                                                            
CONECT   84   51                                                            
CONECT   85   23   52                                                       
CONECT   86   33   52                                                       
CONECT   87   25                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   52                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  208    0
END

Synonyms

Value	Source
(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-Dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidate	Generator

Molecular Formula

C₅₂H₈₃N₁₁O₂₃

Average Mass

1230.29

Monoisotopic Mass

1229.566327977

IUPAC Name

(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis[(C-hydroxycarbonimidoyl)methyl]-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid

Traditional Name

(2S)-2-[(3S,6S,9S,15R,21R)-25-(2,3-dihydroxy-4-{[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}pentadecyl)-2,5,8,11,14,17,20,23-octahydroxy-18-[hydroxy(4-hydroxyphenyl)methyl]-9,15-bis(C-hydroxycarbonimidoylmethyl)-6,21-bis(hydroxymethyl)-1,4,7,10,13,16,19,22-octaazacyclopentacosa-1,4,7,10,13,16,19,22-octaen-3-yl]-2-hydroxyethanimidic acid

CAS Registry Number

Not Available

SMILES

[H]C(O)(CC1([H])CC(O)=N[C@]([H])(CO)C(O)=NC([H])(C(O)=N[C@]([H])(CC(O)=N)C(O)=NCC(O)=N[C@@]([H])(CC(O)=N)C(O)=N[C@@]([H])(CO)C(O)=N[C@]([H])(C(O)=N1)[C@]([H])(O)C(O)=N)C([H])(O)C1=CC=C(O)C=C1)C([H])(O)C([H])(CCCCCCCCCCC)O[C@@]1([H])OC[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C52H83N11O23/c1-2-3-4-5-6-7-8-9-10-11-33(86-52-44(77)42(75)32(68)23-85-52)41(74)31(67)16-25-17-36(71)59-29(21-64)48(81)62-38(40(73)24-12-14-26(66)15-13-24)51(84)60-27(18-34(53)69)46(79)56-20-37(72)58-28(19-35(54)70)47(80)61-30(22-65)49(82)63-39(50(83)57-25)43(76)45(55)78/h12-15,25,27-33,38-44,52,64-68,73-77H,2-11,16-23H2,1H3,(H2,53,69)(H2,54,70)(H2,55,78)(H,56,79)(H,57,83)(H,58,72)(H,59,71)(H,60,84)(H,61,80)(H,62,81)(H,63,82)/t25?,27-,28+,29-,30+,31?,32+,33?,38?,39+,40?,41?,42-,43+,44+,52-/m1/s1

InChI Key

WATGQJRVYCRUDS-TWEVVRIGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Cyclic glycopeptidomimetic
Macrolactam
O-glycosyl compound
Glycosyl compound
Beta amino acid or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary carboxylic acid amide
Secondary alcohol
Primary carboxylic acid amide
Lactam
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.27 g/L	ALOGPS
logP	0.11	ALOGPS
logP	-0.93	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	2.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	34	ChemAxon
Hydrogen Donor Count	24	ChemAxon
Polar Surface Area	613.72 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	326.44 m³·mol⁻¹	ChemAxon
Polarizability	120.96 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

Spectra

Not Available

Chromatographic Retention Times and Retention Indices

Retention Times

Chromatography Type	Technique	Column	Deposition Date	Retention Time (s)
Liquid Chromatography	HILIC	Waters Acquity UPLC-BEH Amide column (eluted)	2025-10-23	929.1
Liquid Chromatography	HILIC	Accucore 150 Amide HILIC (eluted)	2025-10-23	612.6
Liquid Chromatography	Reversed-phase	Hypersil Gold 1.9 µm C18 (eluted)	2025-10-23	387.1
Liquid Chromatography	Reversed-phase	Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) (eluted)	2025-10-23	559.7
Liquid Chromatography	Reversed-phase	XBridge C18 3.5u 2.1x50 mm (eluted)	2025-10-23	553.6
Liquid Chromatography	Reversed-phase	Ascentis Express C18 (eluted)	2025-10-23	229.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	1359.9
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	1498.5
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC (eluted)	2025-10-23	291.2
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	199.7
Liquid Chromatography	HILIC	Merck SeQuant ZIC-HILIC (eluted)	2025-10-23	474.5
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC HSS T3 C18 (eluted)	2025-10-23	236.4
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	110.2
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (eluted)	2025-10-23	274.4
Liquid Chromatography	HILIC	Merck SeQuant ZIC-pHILIC column (void)	2025-10-23	396.7
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	164.8
Liquid Chromatography	Reversed-phase	Waters ACQUITY UPLC BEH C18 (eluted)	2025-10-23	503.9
Liquid Chromatography	Reversed-phase	Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex (eluted)	2025-10-23	1285.0
Liquid Chromatography	Reversed-phase	Waters Atlantis T3 (2.1 x 150 mm, 5 um) (eluted)	2025-10-23	1007.8

Retention Indices

Not Available

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/Eubacteria	Proteobacteria	1	Human	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

78445451

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45104962

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 Bk-1229 (MMDBc0018448)

MOL for #<Metabolite:0x00007f9ab8f44d68>

3D MOL for #<Metabolite:0x00007f9ab8f44d68>

3D SDF for #<Metabolite:0x00007f9ab8f44d68>

3D-SDF for #<Metabolite:0x00007f9ab8f44d68>

PDB for #<Metabolite:0x00007f9ab8f44d68>

3D PDB for #<Metabolite:0x00007f9ab8f44d68>

SMILES for #<Metabolite:0x00007f9ab8f44d68>

INCHI for #<Metabolite:0x00007f9ab8f44d68>

Structure for #<Metabolite:0x00007f9ab8f44d68>

3D Structure for #<Metabolite:0x00007f9ab8f44d68>