MiMeDB: Showing metabocard for Isochaetoglobosin J (MMDBc0019450)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 09:30:56 UTC

Update Date

2022-08-31 06:45:27 UTC

Metabolite ID

MMDBc0019450

Metabolite Identification

Common Name

Isochaetoglobosin J

Description

Isochaetoglobosin J belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Isochaetoglobosin J is a very strong basic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152111302D          

 43 47  0  0  1  0            999 V2000
    2.5197    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0037    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4148    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3698    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9322    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7572    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4148    5.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    0.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  2  0  0  0  0
 20  3  1  4  0  0  0
 20 14  2  0  0  0  0
 21  4  1  1  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  2  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  6  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 20  1  0  0  0  0
 30 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  1  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 31  2  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 37 30  2  0  0  0  0
 38 31  1  0  0  0  0
 18 39  1  1  0  0  0
 21 40  1  6  0  0  0
 23 41  1  6  0  0  0
 26 42  1  1  0  0  0
 29 43  1  6  0  0  0
M  END


  Mrv1652305152111302D          

 43 47  0  0  1  0            999 V2000
    2.5197    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9947    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843    5.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698    3.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998    4.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0037    0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    1.4045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4148    4.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    0.5795    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3698    4.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1177    2.6240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9322    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    1.8170    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7572    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252    1.4045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4148    5.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7027    2.7102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    1.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1697    2.4209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8453    1.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1072    0.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5114   -0.2410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    2.4105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  4  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 13 12  1  0  0  0  0
 18  1  1  6  0  0  0
 18  8  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 15  2  0  0  0  0
 20  3  1  4  0  0  0
 20 14  2  0  0  0  0
 21  4  1  1  0  0  0
 21 19  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  2  0  0  0  0
 23  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 10  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  2  0  0  0  0
 25 24  1  0  0  0  0
 26 16  1  6  0  0  0
 27 12  1  0  0  0  0
 28 13  1  0  0  0  0
 29 21  1  0  0  0  0
 29 26  1  0  0  0  0
 30 20  1  0  0  0  0
 30 27  1  0  0  0  0
 32 23  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  1  0  0  0
 33 17  1  0  0  0  0
 33 25  1  0  0  0  0
 34 26  1  0  0  0  0
 34 31  2  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 37 30  2  0  0  0  0
 38 31  1  0  0  0  0
 18 39  1  1  0  0  0
 21 40  1  6  0  0  0
 23 41  1  6  0  0  0
 26 42  1  1  0  0  0
 29 43  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0019450

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@@]23C(=O)CCC(=O)C(=O)C(C)=C[C@@]([H])(C)CC=C[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]13[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29,33H,8,12-13,16H2,1-4H3,(H,34,38)/t18-,21+,23-,26-,29-,32+/m0/s1

> <INCHI_KEY>
DWPNLDBISFNQGI-NJHZBBGFSA-N

> <FORMULA>
C32H36N2O4

> <MOLECULAR_WEIGHT>
512.65

> <EXACT_MASS>
512.267507647

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15583817388023

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6aS,10S,17aR,17bR)-1-hydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-13,14,17-trione

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.457417641293058

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.836835039137299

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8288519799878147

> <JCHEM_PKA_STRONGEST_BASIC>
5.50085530441927

> <JCHEM_POLAR_SURFACE_AREA>
99.59

> <JCHEM_REFRACTIVITY>
151.1486

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6aS,10S,17aR,17bR)-1-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,15H,16H,17bH-cyclotrideca[e]isoindole-13,14,17-trione

> <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       4.704   1.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.207   0.312   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.324   1.852   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.207   3.392   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.358   7.983   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.358   9.523   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.164  -0.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.704  -0.816   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.258   0.606   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.024   7.213   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.024  10.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.704   4.519   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.164   4.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.014   0.518   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.540   0.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.250   6.043   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.680   8.753   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.474   0.518   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.874   1.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.784   1.852   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.874   2.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.774   7.507   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.794   1.082   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.690   7.983   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.690   9.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.220   4.898   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.474   3.185   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.258   3.098   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.540   3.392   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.014   3.185   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.938   3.652   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.794   2.622   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.774   9.999   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       1.312   5.059   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0       4.067   2.559   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       3.201   1.880   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.784   4.519   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.445   3.332   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0       3.934   0.518   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.207   1.852   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.955  -0.450   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.707   4.500   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.540   1.852   0.000  0.00  0.00           H+0
CONECT    1   18                                                            
CONECT    2   19                                                            
CONECT    3   20                                                            
CONECT    4   21                                                            
CONECT    5    6   10                                                       
CONECT    6    5   11                                                       
CONECT    7    8    9                                                       
CONECT    8    7   18                                                       
CONECT    9    7   23                                                       
CONECT   10    5   24                                                       
CONECT   11    6   25                                                       
CONECT   12   13   27                                                       
CONECT   13   12   28                                                       
CONECT   14   18   20                                                       
CONECT   15   19   23                                                       
CONECT   16   22   26                                                       
CONECT   17   22   33                                                       
CONECT   18    1    8   14   39                                             
CONECT   19    2   15   21                                                  
CONECT   20    3   14   30                                                  
CONECT   21    4   19   29   40                                             
CONECT   22   16   17   24                                                  
CONECT   23    9   15   32   41                                             
CONECT   24   10   22   25                                                  
CONECT   25   11   24   33                                                  
CONECT   26   16   29   34   42                                             
CONECT   27   12   30   35                                                  
CONECT   28   13   32   36                                                  
CONECT   29   21   26   32   43                                             
CONECT   30   20   27   37                                                  
CONECT   31   32   34   38                                                  
CONECT   32   23   28   29   31                                             
CONECT   33   17   25                                                       
CONECT   34   26   31                                                       
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   30                                                            
CONECT   38   31                                                            
CONECT   39   18                                                            
CONECT   40   21                                                            
CONECT   41   23                                                            
CONECT   42   26                                                            
CONECT   43   29                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₆N₂O₄

Average Mass

512.65

Monoisotopic Mass

512.267507647

IUPAC Name

(3S,4S,6aS,10S,17aR,17bR)-1-hydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,13H,14H,15H,16H,17H,17bH-cyclotrideca[e]isoindole-13,14,17-trione

Traditional Name

(3S,4S,6aS,10S,17aR,17bR)-1-hydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-3H,4H,6aH,9H,10H,15H,16H,17bH-cyclotrideca[e]isoindole-13,14,17-trione

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@@]23C(=O)CCC(=O)C(=O)C(C)=C[C@@]([H])(C)CC=C[C@@]2([H])C=C(C)[C@@]([H])(C)[C@@]13[H]

InChI Identifier

InChI=1S/C32H36N2O4/c1-18-8-7-9-23-15-19(2)21(4)29-26(16-22-17-33-25-11-6-5-10-24(22)25)34-31(38)32(23,29)28(36)13-12-27(35)30(37)20(3)14-18/h5-7,9-11,14-15,17-18,21,23,26,29,33H,8,12-13,16H2,1-4H3,(H,34,38)/t18-,21+,23-,26-,29-,32+/m0/s1

InChI Key

DWPNLDBISFNQGI-NJHZBBGFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Isoindole or derivatives
Isoindole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrroline
Pyrrole
Cyclic ketone
Ketone
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	0.0019 g/L	ALOGPS
logP	4.56	ALOGPS
logP	5.46	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.83	ChemAxon
pKa (Strongest Basic)	5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	99.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	151.15 m³·mol⁻¹	ChemAxon
Polarizability	57.16 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	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	1	Human feces	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588495

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 Isochaetoglobosin J (MMDBc0019450)

MOL for #<Metabolite:0x00007fed14233e68>

3D MOL for #<Metabolite:0x00007fed14233e68>

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3D Structure for #<Metabolite:0x00007fed14233e68>