MiMeDB: Showing metabocard for Miyakamide B2 (MMDBc0009454)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:57:44 UTC

Update Date

2022-08-31 06:30:10 UTC

Metabolite ID

MMDBc0009454

Metabolite Identification

Common Name

Miyakamide B2

Description

Miyakamide B2 belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review very few articles have been published on Miyakamide B2.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152103572D          

 43 46  0  0  1  0            999 V2000
   -4.0762    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    7.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    7.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    8.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    8.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    5.7230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3637    5.0086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0488    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    3.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    0.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    5.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    5.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    9.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    6.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    6.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    5.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  2  0  0  0  0
 21  1  1  4  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 10  2  0  0  0  0
 26 24  1  0  0  0  0
 27 11  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 17  1  4  0  0  0
 32 30  2  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  2  0  0  0  0
 28 34  1  6  0  0  0
 35  2  1  0  0  0  0
 29 35  1  6  0  0  0
 35 31  1  0  0  0  0
 36 21  1  0  0  0  0
 37 25  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  2  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 28 42  1  6  0  0  0
 29 43  1  6  0  0  0
M  END


  Mrv1652305152103572D          

 43 46  0  0  1  0            999 V2000
   -4.0762    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2429   -0.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    7.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    7.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    8.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    2.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    6.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8693    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    5.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    8.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262    5.7230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3637    5.0086    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0488    4.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6012    5.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    3.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408    0.5430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8387    5.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    5.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0762    4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    9.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    4.2941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    6.4375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887    2.1507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    2.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    6.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613    5.0086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  2  0  0  0  0
 17 16  2  0  0  0  0
 21  1  1  4  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 22 19  1  0  0  0  0
 23 12  2  0  0  0  0
 23 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 16  1  0  0  0  0
 24 20  2  0  0  0  0
 25 14  2  0  0  0  0
 25 15  1  0  0  0  0
 26 10  2  0  0  0  0
 26 24  1  0  0  0  0
 27 11  2  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  0  0  0  0
 29 19  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 17  1  4  0  0  0
 32 30  2  0  0  0  0
 33 20  1  0  0  0  0
 33 27  1  0  0  0  0
 34 21  2  0  0  0  0
 28 34  1  6  0  0  0
 35  2  1  0  0  0  0
 29 35  1  6  0  0  0
 35 31  1  0  0  0  0
 36 21  1  0  0  0  0
 37 25  1  0  0  0  0
 38 30  1  0  0  0  0
 39 31  2  0  0  0  0
 40 16  1  0  0  0  0
 41 17  1  0  0  0  0
 28 42  1  6  0  0  0
 29 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0009454

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(N=C(O)[C@]([H])(CC1=CC=CC=C1)N(C)C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(C)O)=C(\[H])C1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C31H32N4O4/c1-21(36)34-28(18-23-12-14-25(37)15-13-23)31(39)35(2)29(19-22-8-4-3-5-9-22)30(38)32-17-16-24-20-33-27-11-7-6-10-26(24)27/h3-17,20,28-29,33,37H,18-19H2,1-2H3,(H,32,38)(H,34,36)/b17-16+/t28-,29-/m0/s1

> <INCHI_KEY>
FDKBLSNCAOHWNC-RWBSXZSISA-N

> <FORMULA>
C31H32N4O4

> <MOLECULAR_WEIGHT>
524.621

> <EXACT_MASS>
524.242355526

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
57.455854349752826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.9019763932384284

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.1330541443312505

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.326132839495466

> <JCHEM_PKA_STRONGEST_BASIC>
5.559096665800714

> <JCHEM_POLAR_SURFACE_AREA>
121.51000000000002

> <JCHEM_REFRACTIVITY>
151.6636

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic 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      -7.609  10.683   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.989   8.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.711  10.683   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.941  12.017   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.941   9.349   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.320  -0.708   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.176  -1.739   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.401  12.017   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.401   9.349   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.000   0.798   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.289  -1.263   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.989  13.350   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.299  14.684   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.219  14.684   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.529  16.018   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.679   4.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.091   5.348   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.299  12.017   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.091  10.683   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.623   2.520   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.839   9.349   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.631  10.683   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.529  13.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.091   2.681   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.989  16.018   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.535   1.274   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.609   0.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.529  10.683   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.679   9.349   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.091   8.016   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.989  10.683   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      -0.679   6.682   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       1.943   1.014   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0      -5.299   9.349   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      -2.219   9.349   0.000  0.00  0.00           N+0
HETATM   36  O   UNK     0      -7.609   8.016   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.219  17.351   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.631   8.016   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -2.219  12.017   0.000  0.00  0.00           O+0
HETATM   40  H   UNK     0      -2.219   4.015   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.631   5.348   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.759  12.017   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.861   9.349   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   35                                                            
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3    9                                                       
CONECT    6    7   10                                                       
CONECT    7    6   11                                                       
CONECT    8    4   22                                                       
CONECT    9    5   22                                                       
CONECT   10    6   26                                                       
CONECT   11    7   27                                                       
CONECT   12   14   23                                                       
CONECT   13   15   23                                                       
CONECT   14   12   25                                                       
CONECT   15   13   25                                                       
CONECT   16   17   24   40                                                  
CONECT   17   16   32   41                                                  
CONECT   18   23   28                                                       
CONECT   19   22   29                                                       
CONECT   20   24   33                                                       
CONECT   21    1   34   36                                                  
CONECT   22    8    9   19                                                  
CONECT   23   12   13   18                                                  
CONECT   24   16   20   26                                                  
CONECT   25   14   15   37                                                  
CONECT   26   10   24   27                                                  
CONECT   27   11   26   33                                                  
CONECT   28   18   31   34   42                                             
CONECT   29   19   30   35   43                                             
CONECT   30   29   32   38                                                  
CONECT   31   28   35   39                                                  
CONECT   32   17   30                                                       
CONECT   33   20   27                                                       
CONECT   34   21   28                                                       
CONECT   35    2   29   31                                                  
CONECT   36   21                                                            
CONECT   37   25                                                            
CONECT   38   30                                                            
CONECT   39   31                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   28                                                            
CONECT   43   29                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₃₂N₄O₄

Average Mass

524.621

Monoisotopic Mass

524.242355526

IUPAC Name

(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

Traditional Name

(2S)-2-[(2S)-2-[(1-hydroxyethylidene)amino]-3-(4-hydroxyphenyl)-N-methylpropanamido]-N-[(E)-2-(1H-indol-3-yl)ethenyl]-3-phenylpropanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(N=C(O)[C@]([H])(CC1=CC=CC=C1)N(C)C(=O)[C@]([H])(CC1=CC=C(O)C=C1)N=C(C)O)=C(\[H])C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C31H32N4O4/c1-21(36)34-28(18-23-12-14-25(37)15-13-23)31(39)35(2)29(19-22-8-4-3-5-9-22)30(38)32-17-16-24-20-33-27-11-7-6-10-26(24)27/h3-17,20,28-29,33,37H,18-19H2,1-2H3,(H,32,38)(H,34,36)/b17-16+/t28-,29-/m0/s1

InChI Key

FDKBLSNCAOHWNC-RWBSXZSISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Amphetamine or derivatives
Indole
Indole or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty amide
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Acetamide
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Carboxamide group
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
Organic nitrogen 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	0.0015 g/L	ALOGPS
logP	4.39	ALOGPS
logP	3.9	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	3.33	ChemAxon
pKa (Strongest Basic)	5.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	121.51 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	151.66 m³·mol⁻¹	ChemAxon
Polarizability	57.46 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
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)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	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
Eukaryota/Fungi	Ascomycota	2	Human feces	Metabolic reconstruction

Exposure Sources

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

9148596

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10973390

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 Miyakamide B2 (MMDBc0009454)

MOL for #<Metabolite:0x00007fdb3c7c6518>

3D MOL for #<Metabolite:0x00007fdb3c7c6518>

3D SDF for #<Metabolite:0x00007fdb3c7c6518>

3D-SDF for #<Metabolite:0x00007fdb3c7c6518>

PDB for #<Metabolite:0x00007fdb3c7c6518>

3D PDB for #<Metabolite:0x00007fdb3c7c6518>

SMILES for #<Metabolite:0x00007fdb3c7c6518>

INCHI for #<Metabolite:0x00007fdb3c7c6518>

Structure for #<Metabolite:0x00007fdb3c7c6518>

3D Structure for #<Metabolite:0x00007fdb3c7c6518>