MiMeDB: Showing metabocard for Hexadehydroastechrome (MMDBc0020354)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 10:21:33 UTC

Update Date

2022-08-31 06:46:39 UTC

MiMeDB ID

MMDBc0020354

Metabolite Identification

Common Name

Hexadehydroastechrome

Description

tris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-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-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-1,2-dihydropyrazin-2-one) iron.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152112212D          

 85 90  0  0  0  0            999 V2000
    1.7110    3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4255    0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965    2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0430   -1.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305152112212D          

 85 90  0  0  0  0            999 V2000
    1.7110    3.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7110   -0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8500   -9.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -7.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -9.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9119  -10.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2119   -7.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -9.3652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1049  -10.5914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668  -11.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529  -11.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1471   -8.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -8.3144    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    1.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    1.7812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4790    2.1937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821   -6.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255   -6.1207    0.0000 H   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  2  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  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  2  0  0  0  0
 38 27  2  0  0  0  0
 38 28  1  0  0  0  0
 38 34  1  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  2  0  0  0  0
 64 53  2  0  0  0  0
 64 54  1  0  0  0  0
 64 60  1  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
 80  8  1  0  0  0  0
 81  9  1  0  0  0  0
 82 34  1  0  0  0  0
 83 35  1  0  0  0  0
 84 60  1  0  0  0  0
 85 61  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0020354

> <DATABASE_NAME>
MIME

> <SMILES>
[Fe].[H]\C(=C(\[H])C1=C2NC=C(CC3=C(OC)N=C(C)C(=O)N3O)C2=CC=C1)C(C)=C.[H]\C(=C(\[H])C1=C2NC=C(CC3=C(OC)N=C(C)C(=O)N3O)C2=CC=C1)C(C)=C.[H]\C(=C(\[H])C1=C2NC=C(CC3=C(OC)N=C(C)C(=O)N3O)C2=CC=C1)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/3C20H21N3O3.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*5-9,11,21,25H,1,10H2,2-4H3;/b3*9-8+;

> <INCHI_KEY>
VMCQADISIPBQMN-VMBSUALFSA-N

> <FORMULA>
C60H63FeN9O9

> <MOLECULAR_WEIGHT>
1110.063

> <EXACT_MASS>
1109.409811

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
38.229075915459056

> <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-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-1,2-dihydropyrazin-2-one) iron

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.383585514

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.881947684160167

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.706025451608623

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239543667525856

> <JCHEM_POLAR_SURFACE_AREA>
77.92

> <JCHEM_REFRACTIVITY>
112.67680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

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

> <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       3.194   6.405   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.527   6.405   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.106  -3.746   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.172   0.968   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.528  -0.525   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.528   1.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.194  -1.295   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.860   4.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.194   3.325   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.080  -2.466   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.510   0.245   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.860   5.635   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.599  -3.426   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.194   1.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.396  -1.001   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.860  -0.525   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.587  -2.786   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.860   1.015   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.617  -1.641   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.569  -4.571   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.396   1.491   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -4.123  -1.962   0.000  0.00  0.00           N+0
HETATM   23  N   UNK     0      -2.063  -4.250   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -4.045  -6.035   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.032  -5.395   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -2.141  -0.177   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      18.227   6.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.560   6.405   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.928  -3.746   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.862   0.968   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.561  -0.525   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.561   1.015   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.227  -1.295   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.893   4.095   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.227   3.325   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.953  -2.466   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.524   0.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.893   5.635   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.434  -3.426   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.227   1.785   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.429  -1.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.893  -0.525   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.447  -2.786   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.893   1.015   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.416  -1.641   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.464  -4.571   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0      15.429   1.491   0.000  0.00  0.00           N+0
HETATM   48  N   UNK     0      10.910  -1.962   0.000  0.00  0.00           N+0
HETATM   49  N   UNK     0      12.971  -4.250   0.000  0.00  0.00           N+0
HETATM   50  O   UNK     0      10.988  -6.035   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      14.001  -5.395   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      12.892  -0.177   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       3.194  -9.115   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       0.527  -9.115   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.106 -19.267   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.172 -14.552   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       4.528 -16.045   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       4.528 -14.505   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.194 -16.815   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.860 -11.425   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       3.194 -12.195   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.080 -17.986   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.510 -15.275   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.860  -9.885   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.599 -18.946   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.194 -13.735   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.396 -16.521   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       1.860 -16.045   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.587 -18.306   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.860 -14.505   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -2.617 -17.162   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.569 -20.091   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0       0.396 -14.029   0.000  0.00  0.00           N+0
HETATM   74  N   UNK     0      -4.123 -17.482   0.000  0.00  0.00           N+0
HETATM   75  N   UNK     0      -2.063 -19.771   0.000  0.00  0.00           N+0
HETATM   76  O   UNK     0      -4.045 -21.555   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.032 -20.915   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -2.141 -15.697   0.000  0.00  0.00           O+0
HETATM   79 Fe   UNK     0       8.048 -15.520   0.000  0.00  0.00          Fe+0
HETATM   80  H   UNK     0       0.527   3.325   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.528   4.095   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      15.560   3.325   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      19.561   4.095   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.527 -12.195   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.528 -11.425   0.000  0.00  0.00           H+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   80                                                  
CONECT    9    8   14   81                                                  
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   82                                                  
CONECT   35   34   40   83                                                  
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   84                                                  
CONECT   61   60   66   85                                                  
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                                                       
CONECT   80    8                                                            
CONECT   81    9                                                            
CONECT   82   34                                                            
CONECT   83   35                                                            
CONECT   84   60                                                            
CONECT   85   61                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  180    0
END

Synonyms

Not Available

Chemical Formula

C₆₀H₆₃FeN₉O₉

Average Molecular Weight

1110.063

Monoisotopic Molecular Weight

1109.409811

IUPAC Name

tris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)-1,2-dihydropyrazin-2-one) iron

Traditional Name

tris(1-hydroxy-5-methoxy-3-methyl-6-({7-[(1E)-3-methylbuta-1,3-dien-1-yl]-1H-indol-3-yl}methyl)pyrazin-2-one) iron

CAS Registry Number

Not Available

SMILES

[Fe].[H]\C(=C(\[H])C1=C2NC=C(CC3=C(OC)N=C(C)C(=O)N3O)C2=CC=C1)C(C)=C.[H]\C(=C(\[H])C1=C2NC=C(CC3=C(OC)N=C(C)C(=O)N3O)C2=CC=C1)C(C)=C.[H]\C(=C(\[H])C1=C2NC=C(CC3=C(OC)N=C(C)C(=O)N3O)C2=CC=C1)C(C)=C

InChI Identifier

InChI=1S/3C20H21N3O3.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*5-9,11,21,25H,1,10H2,2-4H3;/b3*9-8+;

InChI Key

VMCQADISIPBQMN-VMBSUALFSA-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
Styrene
Methoxypyrazine
Alkyl aryl ether
Benzenoid
Substituted pyrrole
Pyrazine
Heteroaromatic compound
Pyrrole
Lactam
Azacycle
Organic transition metal salt
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.014 g/L	ALOGPS
logP	3.28	ALOGPS
logP	3.38	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	5.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	77.92 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	112.68 m³·mol⁻¹	ChemAxon
Polarizability	38.23 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	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_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		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

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

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

78436024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588796

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 Hexadehydroastechrome (MMDBc0020354)

MOL for #<Metabolite:0x000055b76df962b0>

3D MOL for #<Metabolite:0x000055b76df962b0>

3D SDF for #<Metabolite:0x000055b76df962b0>

3D-SDF for #<Metabolite:0x000055b76df962b0>

PDB for #<Metabolite:0x000055b76df962b0>

3D PDB for #<Metabolite:0x000055b76df962b0>

SMILES for #<Metabolite:0x000055b76df962b0>

INCHI for #<Metabolite:0x000055b76df962b0>

Structure for #<Metabolite:0x000055b76df962b0>

3D Structure for #<Metabolite:0x000055b76df962b0>