Showing metabocard for NK13650B (MMDBc0011122)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 03:04:33 UTC
Update Date2025-10-07 16:05:49 UTC
Metabolite IDMMDBc0011122
Metabolite Identification
Common NameNK13650B
DescriptionNK13650B is a fungal metabolite classified within the chemical class of histone acetyltransferase (HAT) inhibitors. It was identified through the cultivation of a production strain from the genus Penicillium, which led to the discovery of NK13650B alongside another compound, NK13650A. The primary biological activity attributed to NK13650B is its specific inhibition of the p300 HAT, an enzyme that plays a crucial role in the regulation of gene expression through histone acetylation. This inhibition suggests potential implications for cancer therapy, as p300 is often implicated in oncogenic processes. The characterization of NK13650B adds to the understanding of the diverse chemical arsenal produced by fungal species, highlighting their potential as sources of novel bioactive compounds. The identification of such metabolites is significant for developing new therapeutic agents that target epigenetic modifications, which are increasingly recognized for their role in various diseases. Further research into NK13650B could elucidate its mechanism of action and therapeutic potential in the context of diseases associated with dysregulated histone acetylation (PMID:22984806 ).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2ab92d9e30>


  Mrv1652305152105042D          

 43 44  0  0  0  0            999 V2000
    1.2888   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 12  3  2  0  0  0  0
  8 12  1  4  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
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 42 25  1  0  0  0  0
 43  7  1  0  0  0  0
 43 17  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f2ab92d9e30>

Download
3D SDF for #<Metabolite:0x00007f2ab92d9e30>

  Mrv1652305152105042D          

 43 44  0  0  0  0            999 V2000
    1.2888   -3.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -4.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5888    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -2.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    5.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -6.6217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0513   -5.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888   -5.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -1.6204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -3.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    4.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
 12  3  2  0  0  0  0
  8 12  1  4  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 16  4  2  0  0  0  0
 17  9  2  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 19 11  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 14  1  0  0  0  0
 25 10  1  0  0  0  0
 25 11  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  2  0  0  0  0
 27 24  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
 29 14  1  4  0  0  0
 29 18  2  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 20  2  0  0  0  0
 32 16  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  2  0  0  0  0
 35 19  1  0  0  0  0
 36 20  1  0  0  0  0
 37 21  2  0  0  0  0
 38 22  2  0  0  0  0
 39 22  1  0  0  0  0
 40 23  2  0  0  0  0
 41 23  1  0  0  0  0
 42 25  1  0  0  0  0
 43  7  1  0  0  0  0
 43 17  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011122

> <DATABASE_NAME>
MIME

> <SMILES>
NC(=N)NCCCC1NC(=O)C(=CC2=CC=C(O)C(OCCC(N=C(O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)=C2)N=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)

> <INCHI_KEY>
GRAFKVRBLJRCBH-UHFFFAOYSA-N

> <FORMULA>
C25H32N6O12

> <MOLECULAR_WEIGHT>
608.561

> <EXACT_MASS>
608.207820494

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
58.926259539623715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-2,3,4,5-tetrahydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-3.530184159961439

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1158664878533884

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.480377639967198

> <JCHEM_PKA_STRONGEST_BASIC>
12.191639780995727

> <JCHEM_POLAR_SURFACE_AREA>
317.77000000000004

> <JCHEM_REFRACTIVITY>
154.7647000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-4,5-dihydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2ab92d9e30>
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PDB for #<Metabolite:0x00007f2ab92d9e30>
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       2.406  -7.026   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.636  -5.692   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.026  -1.691   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.566  -1.691   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.646   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.636  -8.359   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.876   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.716  -0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.026   0.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.956   7.645   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.416  10.312   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.256  -0.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.406  -4.358   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.186   3.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.946  -1.691   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.357   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.566   0.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.186   6.311   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.876  10.312   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.946  -4.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.406  -1.691   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.956   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.519   9.748   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.636 -11.027   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.186   8.978   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.406 -12.360   0.000  0.00  0.00           N+0
HETATM   27  N   UNK     0       0.096 -11.027   0.000  0.00  0.00           N+0
HETATM   28  N   UNK     0       2.406  -9.693   0.000  0.00  0.00           N+0
HETATM   29  N   UNK     0      13.956   4.977   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       1.636  -3.025   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       4.716  -3.025   0.000  0.00  0.00           N+0
HETATM   32  O   UNK     0      10.876  -0.357   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      11.646   6.311   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.106  11.646   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      10.106   8.978   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.716  -5.692   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.636  -0.357   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.496   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      13.186   0.976   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.519  11.288   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      15.853   8.978   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      11.852   8.208   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1   13                                                       
CONECT    3    4   12                                                       
CONECT    4    3   16                                                       
CONECT    5    7   14                                                       
CONECT    6    1   28                                                       
CONECT    7    5   43                                                       
CONECT    8   12   15                                                       
CONECT    9   12   17                                                       
CONECT   10   18   25                                                       
CONECT   11   19   25                                                       
CONECT   12    3    8    9                                                  
CONECT   13    2   20   30                                                  
CONECT   14    5   22   29                                                  
CONECT   15    8   21   31                                                  
CONECT   16    4   17   32                                                  
CONECT   17    9   16   43                                                  
CONECT   18   10   29   33                                                  
CONECT   19   11   34   35                                                  
CONECT   20   13   31   36                                                  
CONECT   21   15   30   37                                                  
CONECT   22   14   38   39                                                  
CONECT   23   25   40   41                                                  
CONECT   24   26   27   28                                                  
CONECT   25   10   11   23   42                                             
CONECT   26   24                                                            
CONECT   27   24                                                            
CONECT   28    6   24                                                       
CONECT   29   14   18                                                       
CONECT   30   13   21                                                       
CONECT   31   15   20                                                       
CONECT   32   16                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   19                                                            
CONECT   36   20                                                            
CONECT   37   21                                                            
CONECT   38   22                                                            
CONECT   39   22                                                            
CONECT   40   23                                                            
CONECT   41   23                                                            
CONECT   42   25                                                            
CONECT   43    7   17                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

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3D PDB for #<Metabolite:0x00007f2ab92d9e30>
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SMILES for #<Metabolite:0x00007f2ab92d9e30>
NC(=N)NCCCC1NC(=O)C(=CC2=CC=C(O)C(OCCC(N=C(O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)=C2)N=C1O
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INCHI for #<Metabolite:0x00007f2ab92d9e30>
InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)
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SynonymsNot Available
Molecular FormulaC25H32N6O12
Average Mass608.561
Monoisotopic Mass608.207820494
IUPAC Name2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-2,3,4,5-tetrahydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid
Traditional Name2-({[3-(5-{[5-(3-carbamimidamidopropyl)-6-hydroxy-3-oxo-4,5-dihydropyrazin-2-ylidene]methyl}-2-hydroxyphenoxy)-1-carboxypropyl]-C-hydroxycarbonimidoyl}methyl)-2-hydroxybutanedioic acid
CAS Registry NumberNot Available
SMILES
NC(=N)NCCCC1NC(=O)C(=CC2=CC=C(O)C(OCCC(N=C(O)CC(O)(CC(O)=O)C(O)=O)C(O)=O)=C2)N=C1O
InChI Identifier
InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)
InChI KeyGRAFKVRBLJRCBH-UHFFFAOYSA-N