MiMeDB: Showing metabocard for Fredericamycin E (MMDBc0008751)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 01:30:12 UTC

Update Date

2022-08-31 06:28:59 UTC

Metabolite ID

MMDBc0008751

Metabolite Identification

Common Name

Fredericamycin E

Description

Fredericamycin E belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on Fredericamycin E.

Structure

MOL SDF PDB SMILES InChI


  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
    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
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  2  0  0  0  0
 31  8  1  1  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  2  0  0  0  0
 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


  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
    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
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 12  1  0  0  0  0
 23 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24 18  2  0  0  0  0
 24 20  1  0  0  0  0
 25 19  2  0  0  0  0
 25 21  1  0  0  0  0
 26 17  1  0  0  0  0
 26 22  2  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 27  1  0  0  0  0
 30 17  2  0  0  0  0
 31  8  1  1  0  0  0
 31 22  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32 14  2  0  0  0  0
 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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₃₁H₂₃NO₁₀

Average Mass

569.522

Monoisotopic Mass

569.132195945

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 Number

Not 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 Key

CBYHZVAGTILQJR-GSIWLMKGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,2-anthraquinone
1,4-anthraquinone
Anthraquinone
1-naphthol
Isoquinolone
Tetralin
Isoquinoline
Indane
Quinone
Aryl alkyl ketone
Aryl ketone
Hydroquinone
Anisole
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyridinone
Pyridine
Heteroaromatic compound
Vinylogous acid
Ketone
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Ether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen 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	0.061 g/L	ALOGPS
logP	4.09	ALOGPS
logP	6.34	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.86	ChemAxon
pKa (Strongest Basic)	0.75	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	194.71 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.96 m³·mol⁻¹	ChemAxon
Polarizability	57.95 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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
Bacteria	Actinobacteria	1		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

23314707

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44448279

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 Fredericamycin E (MMDBc0008751)

MOL for #<Metabolite:0x00007fdb0de9c998>

3D MOL for #<Metabolite:0x00007fdb0de9c998>

3D SDF for #<Metabolite:0x00007fdb0de9c998>

3D-SDF for #<Metabolite:0x00007fdb0de9c998>

PDB for #<Metabolite:0x00007fdb0de9c998>

3D PDB for #<Metabolite:0x00007fdb0de9c998>

SMILES for #<Metabolite:0x00007fdb0de9c998>

INCHI for #<Metabolite:0x00007fdb0de9c998>

Structure for #<Metabolite:0x00007fdb0de9c998>

3D Structure for #<Metabolite:0x00007fdb0de9c998>