Showing metabocard for Fredericamycin E (MMDBc0008751)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 01:30:12 UTC
Update Date2025-10-07 16:05:30 UTC
Metabolite IDMMDBc0008751
Metabolite Identification
Common NameFredericamycin E
DescriptionFredericamycin E is a member of the chemical class of polyketides, specifically a metabolite produced by the actinobacterium Streptomyces griseus. This compound has garnered attention due to its structural uniqueness and its role in the biosynthesis of fredericamycin A, where it is implicated in the formation of a carbaspirocycle. The identification of fredericamycin E has provided valuable insights into the complex biosynthetic pathways of these natural products, highlighting the intricate enzymatic processes involved in their formation (PMID:18232659 ). While the primary focus of research has been on its chemical properties and biosynthetic origins, the biological activities of fredericamycin E and its derivatives remain an area of interest, particularly in the context of their potential therapeutic applications. The exploration of fredericamycin E not only enhances our understanding of polyketide chemistry but also opens avenues for discovering novel bioactive compounds derived from microbial sources.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f2adca6e4c0>


  Mrv1652305152103302D          

 46 51  0  0  1  0            999 V2000
    0.4311    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -2.7911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0319    0.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586   -1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   -2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -3.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4755   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9185   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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 12  7  1  0  0  0  0
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 33 15  1  0  0  0  0
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 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
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 44  4  1  0  0  0  0
 45  5  1  0  0  0  0
 46  6  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f2adca6e4c0>

Download
3D SDF for #<Metabolite:0x00007f2adca6e4c0>

  Mrv1652305152103302D          

 46 51  0  0  1  0            999 V2000
    0.4311    1.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3008    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1552    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034    0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0054   -3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8277   -3.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0907   -2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8284   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148   -2.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274   -0.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5922   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    0.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7895   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2231   -0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506   -2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1842   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -2.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4593   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5533   -2.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4996   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117   -3.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7560   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -2.7911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0319    0.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1586   -1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8928    0.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   -2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2041   -0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0808   -3.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5338   -1.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755   -4.1814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    0.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4982    0.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    1.3727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -0.3107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
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 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
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 24 18  2  0  0  0  0
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 31  8  1  1  0  0  0
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 31 29  1  0  0  0  0
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 32 30  1  0  0  0  0
 33 15  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37 26  1  0  0  0  0
 38 27  2  0  0  0  0
 39 28  2  0  0  0  0
 40 29  2  0  0  0  0
 41 30  1  0  0  0  0
 42  2  1  0  0  0  0
 42 16  1  0  0  0  0
 43  3  1  0  0  0  0
 44  4  1  0  0  0  0
 45  5  1  0  0  0  0
 46  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0008751

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CC[C@@]33C(=O)C(=O)C4=C(C(O)=C5C(O)=C(OC)C=C(O)C5=C4O)C3=O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1

> <INCHI_KEY>
CBYHZVAGTILQJR-GSIWLMKGSA-N

> <FORMULA>
C31H23NO10

> <MOLECULAR_WEIGHT>
569.522

> <EXACT_MASS>
569.132195945

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
57.94640303401301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-3,4,6',7'-tetrahydro-1H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
6.336723985666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.442883872318974

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.862517113922996

> <JCHEM_PKA_STRONGEST_BASIC>
0.7451817415352516

> <JCHEM_POLAR_SURFACE_AREA>
194.70999999999998

> <JCHEM_REFRACTIVITY>
152.95640000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-6',7'-dihydrospiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f2adca6e4c0>
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PDB for #<Metabolite:0x00007f2adca6e4c0>
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       0.805   2.499   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.228   2.116   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.156   1.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.193   0.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.545  -0.517   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.860   0.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.343  -6.507   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.878  -6.631   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.636  -4.270   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.248  -1.993   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.346  -0.835   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.988  -5.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.599  -2.731   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.211  -0.453   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.905  -2.311   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.289   0.284   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.914  -1.929   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.407  -2.667   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.350  -1.547   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.468  -4.498   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.410  -3.379   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.303  -4.207   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.791  -0.072   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      15.966  -4.142   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.851  -1.903   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.266  -2.668   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.027  -5.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.912  -3.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.529  -6.330   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.878  -0.390   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.471  -5.210   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       7.526   0.348   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      18.963  -3.431   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      14.733   1.048   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      17.024  -5.262   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.794  -0.784   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.581  -1.866   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      15.084  -7.093   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      12.196  -2.221   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      12.088  -7.805   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.193   0.412   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      17.730   1.760   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       3.471   2.562   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.878  -0.580   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.581  -2.056   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.823   1.824   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   42                                                            
CONECT    3    1    4   43                                                  
CONECT    4    3    5   44                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5   14   46                                                  
CONECT    7    8   12                                                       
CONECT    8    7   31                                                       
CONECT    9   12   13                                                       
CONECT   10   13   14                                                       
CONECT   11   15   16                                                       
CONECT   12    7    9   22                                                  
CONECT   13    9   10   17                                                  
CONECT   14    6   10   32                                                  
CONECT   15   11   18   33                                                  
CONECT   16   11   23   42                                                  
CONECT   17   13   26   30                                                  
CONECT   18   15   19   24                                                  
CONECT   19   18   23   25                                                  
CONECT   20   21   24   27                                                  
CONECT   21   20   25   28                                                  
CONECT   22   12   26   31                                                  
CONECT   23   16   19   34                                                  
CONECT   24   18   20   35                                                  
CONECT   25   19   21   36                                                  
CONECT   26   17   22   37                                                  
CONECT   27   20   29   38                                                  
CONECT   28   21   31   39                                                  
CONECT   29   27   31   40                                                  
CONECT   30   17   32   41                                                  
CONECT   31    8   22   28   29                                             
CONECT   32   14   30                                                       
CONECT   33   15                                                            
CONECT   34   23                                                            
CONECT   35   24                                                            
CONECT   36   25                                                            
CONECT   37   26                                                            
CONECT   38   27                                                            
CONECT   39   28                                                            
CONECT   40   29                                                            
CONECT   41   30                                                            
CONECT   42    2   16                                                       
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

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3D PDB for #<Metabolite:0x00007f2adca6e4c0>
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SMILES for #<Metabolite:0x00007f2adca6e4c0>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CC[C@@]33C(=O)C(=O)C4=C(C(O)=C5C(O)=C(OC)C=C(O)C5=C4O)C3=O)=CC2=C1
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INCHI for #<Metabolite:0x00007f2adca6e4c0>
InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1
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SynonymsNot Available
Molecular FormulaC31H23NO10
Average Mass569.522
Monoisotopic Mass569.132195945
IUPAC Name(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-3,4,6',7'-tetrahydro-1H-spiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione
Traditional Name(2R)-1',5,8,9,9',10-hexahydroxy-7-methoxy-3'-[(1E,3E)-penta-1,3-dien-1-yl]-6',7'-dihydrospiro[anthracene-2,8'-cyclopenta[g]isoquinoline]-1,3,4-trione
CAS Registry NumberNot Available
SMILES
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CC[C@@]33C(=O)C(=O)C4=C(C(O)=C5C(O)=C(OC)C=C(O)C5=C4O)C3=O)=CC2=C1
InChI Identifier
InChI=1S/C31H23NO10/c1-3-4-5-6-14-10-13-9-12-7-8-31(22(12)26(37)17(13)30(41)32-14)28(39)21-20(27(38)29(31)40)24(35)18-15(33)11-16(42-2)23(34)19(18)25(21)36/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,41)/b4-3+,6-5+/t31-/m1/s1
InChI KeyCBYHZVAGTILQJR-GSIWLMKGSA-N