Showing metabocard for Astechrome (MMDBc0020404)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 10:25:42 UTC
Update Date2022-08-31 06:46:46 UTC
Metabolite IDMMDBc0020404
Metabolite Identification
Common NameAstechrome
Descriptiontris(1-hydroxy-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,2-dihydropyrazin-2-one) iron 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. Based on a literature review very few articles have been published on tris(1-hydroxy-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,2-dihydropyrazin-2-one) iron.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f1210012ad8>


  Mrv1652305152112252D          

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M  END
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3D MOL for #<Metabolite:0x00007f1210012ad8>

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3D SDF for #<Metabolite:0x00007f1210012ad8>

  Mrv1652305152112252D          

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   -2.0627  -11.3947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4488  -11.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -8.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4153   -8.3144    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  6  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  7  2  0  0  0  0
 16 15  1  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
 18 16  1  0  0  0  0
 19 17  2  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 13  2  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 20  2  0  0  0  0
 25 23  1  0  0  0  0
 26  4  1  0  0  0  0
 26 19  1  0  0  0  0
 32 31  2  0  0  0  0
 33 31  1  0  0  0  0
 35 34  1  0  0  0  0
 38 27  1  0  0  0  0
 38 28  1  0  0  0  0
 38 34  2  0  0  0  0
 39 29  1  0  0  0  0
 40 32  1  0  0  0  0
 40 35  1  0  0  0  0
 41 36  1  0  0  0  0
 41 37  2  0  0  0  0
 42 33  2  0  0  0  0
 42 41  1  0  0  0  0
 43 36  1  0  0  0  0
 44 40  2  0  0  0  0
 44 42  1  0  0  0  0
 45 43  2  0  0  0  0
 46 39  1  0  0  0  0
 47 37  1  0  0  0  0
 47 44  1  0  0  0  0
 48 39  2  0  0  0  0
 48 45  1  0  0  0  0
 49 43  1  0  0  0  0
 49 46  1  0  0  0  0
 50 46  2  0  0  0  0
 51 49  1  0  0  0  0
 52 30  1  0  0  0  0
 52 45  1  0  0  0  0
 58 57  2  0  0  0  0
 59 57  1  0  0  0  0
 61 60  1  0  0  0  0
 64 53  1  0  0  0  0
 64 54  1  0  0  0  0
 64 60  2  0  0  0  0
 65 55  1  0  0  0  0
 66 58  1  0  0  0  0
 66 61  1  0  0  0  0
 67 62  1  0  0  0  0
 67 63  2  0  0  0  0
 68 59  2  0  0  0  0
 68 67  1  0  0  0  0
 69 62  1  0  0  0  0
 70 66  2  0  0  0  0
 70 68  1  0  0  0  0
 71 69  2  0  0  0  0
 72 65  1  0  0  0  0
 73 63  1  0  0  0  0
 73 70  1  0  0  0  0
 74 65  2  0  0  0  0
 74 71  1  0  0  0  0
 75 69  1  0  0  0  0
 75 72  1  0  0  0  0
 76 72  2  0  0  0  0
 77 75  1  0  0  0  0
 78 56  1  0  0  0  0
 78 71  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020404

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe].COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/3C20H23N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-8,11,21,25H,9-10H2,1-4H3;

> <INCHI_KEY>
JJSUPSNCWIHLRR-UHFFFAOYSA-N

> <FORMULA>
C60H69FeN9O9

> <MOLECULAR_WEIGHT>
1116.111

> <EXACT_MASS>
1115.456761

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
38.5923714999037

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(1-hydroxy-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,2-dihydropyrazin-2-one) iron

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.6048735003333325

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.887122094797881

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.706025456305991

> <JCHEM_PKA_STRONGEST_BASIC>
-4.222618110228642

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
112.6327

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(1-hydroxy-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrazin-2-one) iron

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x00007f1210012ad8>
Download
PDB for #<Metabolite:0x00007f1210012ad8>
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       0.721   6.690   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.388   6.690   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.911  -3.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.977   1.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.722  -0.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.722   1.300   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.388  -1.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.055   4.380   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.388   3.610   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.114  -2.180   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.315   0.530   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.055   5.920   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.405  -3.141   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.388   2.070   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.590  -0.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.055  -0.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.392  -2.500   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.055   1.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.423  -1.356   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.374  -4.285   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.590   1.776   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -3.929  -1.676   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -1.868  -3.965   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -3.850  -5.750   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -0.838  -5.110   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.947   0.109   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      15.754   6.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      18.422   6.690   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.122  -3.461   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.056   1.253   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.755  -0.240   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.755   1.300   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.422  -1.010   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.088   4.380   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.422   3.610   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.147  -2.180   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.718   0.530   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.088   5.920   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.628  -3.141   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.422   2.070   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.623  -0.716   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.088  -0.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.641  -2.500   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.088   1.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.611  -1.356   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.659  -4.285   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      15.623   1.776   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      11.104  -1.676   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      13.165  -3.965   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      11.183  -5.750   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.196  -5.110   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.086   0.109   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.721  -8.830   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       3.388  -8.830   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -5.911 -18.981   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -2.977 -14.267   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.722 -15.760   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.722 -14.220   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.388 -16.530   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       2.055 -11.140   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.388 -11.910   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.114 -17.700   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.315 -14.990   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.055  -9.600   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.405 -18.661   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.388 -13.450   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.590 -16.236   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.055 -15.760   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.392 -18.021   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       2.055 -14.220   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.423 -16.876   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.374 -19.805   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       0.590 -13.744   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      -3.929 -17.196   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      -1.868 -19.485   0.000  0.00  0.00           N+0
HETATM   76  O   UNK     0      -3.850 -21.270   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -0.838 -20.630   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -1.947 -15.412   0.000  0.00  0.00           O+0
HETATM   79 Fe   UNK     0       8.242 -15.520   0.000  0.00  0.00          Fe+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3   13                                                            
CONECT    4   26                                                            
CONECT    5    6    7                                                       
CONECT    6    5   14                                                       
CONECT    7    5   16                                                       
CONECT    8    9   12                                                       
CONECT    9    8   14                                                       
CONECT   10   15   17                                                       
CONECT   11   15   21                                                       
CONECT   12    1    2    8                                                  
CONECT   13    3   20   22                                                  
CONECT   14    6    9   18                                                  
CONECT   15   10   11   16                                                  
CONECT   16    7   15   18                                                  
CONECT   17   10   19   23                                                  
CONECT   18   14   16   21                                                  
CONECT   19   17   22   26                                                  
CONECT   20   13   23   24                                                  
CONECT   21   11   18                                                       
CONECT   22   13   19                                                       
CONECT   23   17   20   25                                                  
CONECT   24   20                                                            
CONECT   25   23                                                            
CONECT   26    4   19                                                       
CONECT   27   38                                                            
CONECT   28   38                                                            
CONECT   29   39                                                            
CONECT   30   52                                                            
CONECT   31   32   33                                                       
CONECT   32   31   40                                                       
CONECT   33   31   42                                                       
CONECT   34   35   38                                                       
CONECT   35   34   40                                                       
CONECT   36   41   43                                                       
CONECT   37   41   47                                                       
CONECT   38   27   28   34                                                  
CONECT   39   29   46   48                                                  
CONECT   40   32   35   44                                                  
CONECT   41   36   37   42                                                  
CONECT   42   33   41   44                                                  
CONECT   43   36   45   49                                                  
CONECT   44   40   42   47                                                  
CONECT   45   43   48   52                                                  
CONECT   46   39   49   50                                                  
CONECT   47   37   44                                                       
CONECT   48   39   45                                                       
CONECT   49   43   46   51                                                  
CONECT   50   46                                                            
CONECT   51   49                                                            
CONECT   52   30   45                                                       
CONECT   53   64                                                            
CONECT   54   64                                                            
CONECT   55   65                                                            
CONECT   56   78                                                            
CONECT   57   58   59                                                       
CONECT   58   57   66                                                       
CONECT   59   57   68                                                       
CONECT   60   61   64                                                       
CONECT   61   60   66                                                       
CONECT   62   67   69                                                       
CONECT   63   67   73                                                       
CONECT   64   53   54   60                                                  
CONECT   65   55   72   74                                                  
CONECT   66   58   61   70                                                  
CONECT   67   62   63   68                                                  
CONECT   68   59   67   70                                                  
CONECT   69   62   71   75                                                  
CONECT   70   66   68   73                                                  
CONECT   71   69   74   78                                                  
CONECT   72   65   75   76                                                  
CONECT   73   63   70                                                       
CONECT   74   65   71                                                       
CONECT   75   69   72   77                                                  
CONECT   76   72                                                            
CONECT   77   75                                                            
CONECT   78   56   71                                                       
MASTER        0    0    0    0    0    0    0    0   79    0  168    0
END

Download
3D PDB for #<Metabolite:0x00007f1210012ad8>
Download
SMILES for #<Metabolite:0x00007f1210012ad8>
[Fe].COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1
Download
INCHI for #<Metabolite:0x00007f1210012ad8>
InChI=1S/3C20H23N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-8,11,21,25H,9-10H2,1-4H3;
Download
SynonymsNot Available
Molecular FormulaC60H69FeN9O9
Average Mass1116.111
Monoisotopic Mass1115.456761
IUPAC Nametris(1-hydroxy-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}-1,2-dihydropyrazin-2-one) iron
Traditional Nametris(1-hydroxy-5-methoxy-3-methyl-6-{[7-(3-methylbut-2-en-1-yl)-1H-indol-3-yl]methyl}pyrazin-2-one) iron
CAS Registry NumberNot Available
SMILES
[Fe].COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1.COC1=C(CC2=CNC3=C(CC=C(C)C)C=CC=C23)N(O)C(=O)C(C)=N1
InChI Identifier
InChI=1S/3C20H23N3O3.Fe/c3*1-12(2)8-9-14-6-5-7-16-15(11-21-18(14)16)10-17-19(26-4)22-13(3)20(24)23(17)25;/h3*5-8,11,21,25H,9-10H2,1-4H3;
InChI KeyJJSUPSNCWIHLRR-UHFFFAOYSA-N