MiMeDB: Showing metabocard for Fredericamycin B (MMDBc0004082)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-14 22:14:03 UTC

Update Date

2022-08-31 06:21:48 UTC

Metabolite ID

MMDBc0004082

Metabolite Identification

Common Name

Fredericamycin B

Description

Fredericamycin B belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on Fredericamycin B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152100142D          

 45 50  0  0  0  0            999 V2000
   10.1625    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    0.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    1.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -0.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -1.2982    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  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  2  0  0  0  0
 25 15  2  0  0  0  0
 25 23  1  0  0  0  0
 26 17  2  0  0  0  0
 26 22  1  0  0  0  0
 27 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 19  2  0  0  0  0
 32 14  2  0  0  0  0
 32 31  1  0  0  0  0
 33 16  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
 40 31  1  0  0  0  0
 41  2  1  0  0  0  0
 41 17  1  0  0  0  0
 42  3  1  0  0  0  0
 43  4  1  0  0  0  0
 44  5  1  0  0  0  0
 45  6  1  0  0  0  0
M  END


  Mrv1652305152100142D          

 45 50  0  0  0  0            999 V2000
   10.1625    1.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9669   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0151    0.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1955    0.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4256   -3.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -3.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -2.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7203   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4917   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534   -2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9008   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3278   -0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8196   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4421   -1.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308   -1.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -2.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5895   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9504   -1.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6391   -0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9835   -2.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5564   -0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    0.6891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669   -3.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -2.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0978   -0.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9669    0.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -2.9069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    0.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391   -1.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8512    1.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5068   -0.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7038    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -1.2982    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  8  1  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 15  1  0  0  0  0
 20 18  1  0  0  0  0
 21 16  1  0  0  0  0
 22 21  2  0  0  0  0
 24 23  2  0  0  0  0
 25 15  2  0  0  0  0
 25 23  1  0  0  0  0
 26 17  2  0  0  0  0
 26 22  1  0  0  0  0
 27 18  2  0  0  0  0
 27 19  1  0  0  0  0
 28 20  2  0  0  0  0
 28 24  1  0  0  0  0
 29 21  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 23  1  0  0  0  0
 31 19  2  0  0  0  0
 32 14  2  0  0  0  0
 32 31  1  0  0  0  0
 33 16  1  0  0  0  0
 34 25  1  0  0  0  0
 35 26  1  0  0  0  0
 36 27  1  0  0  0  0
 37 28  1  0  0  0  0
 38 29  2  0  0  0  0
 39 30  2  0  0  0  0
 40 31  1  0  0  0  0
 41  2  1  0  0  0  0
 41 17  1  0  0  0  0
 42  3  1  0  0  0  0
 43  4  1  0  0  0  0
 44  5  1  0  0  0  0
 45  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0004082

> <DATABASE_NAME>
MIME

> <SMILES>
[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CCC4=C(O)C5=C(C(O)=C34)C(=O)C3=C(C(O)=C(OC)C=C3O)C5=O)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H23NO9/c1-3-4-5-6-14-10-13-9-12-7-8-15-20(18(12)27(36)19(13)31(40)32-14)28(37)24-23(25(15)34)30(39)22-21(29(24)38)16(33)11-17(41-2)26(22)35/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,40)/b4-3+,6-5+

> <INCHI_KEY>
YNIOLMWTOALCPA-VNKDHWASSA-N

> <FORMULA>
C31H23NO9

> <MOLECULAR_WEIGHT>
553.523

> <EXACT_MASS>
553.137281325

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
58.930258644583105

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,8,10,13,15,16-hexahydroxy-11-methoxy-3-[(1E,3E)-penta-1,3-dien-1-yl]-6,7,9,14-tetrahydro-2-azahexaphene-9,14-dione

> <ALOGPS_LOGP>
4.35

> <JCHEM_LOGP>
8.000460820666667

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.238444725283864

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.113080204040541

> <JCHEM_PKA_STRONGEST_BASIC>
1.260422645352898

> <JCHEM_POLAR_SURFACE_AREA>
177.64

> <JCHEM_REFRACTIVITY>
152.75410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,8,10,13,15,16-hexahydroxy-11-methoxy-3-[(1E,3E)-penta-1,3-dien-1-yl]-6,7-dihydro-2-azahexaphene-9,14-dione

> <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      18.970   1.993   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.672  -3.307   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.440   1.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.828   0.403   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.298   0.227   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.686  -1.187   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.261  -5.956   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.731  -6.133   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.403  -4.366   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.545  -2.777   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.918  -0.303   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.873  -4.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.015  -2.953   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.157  -1.363   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.813  -4.896   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.612  -0.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.530  -1.717   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.955  -3.307   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.097  -1.717   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.425  -3.483   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.530  -1.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.918  -2.777   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.366  -3.836   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.978  -2.423   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.284  -5.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.612  -2.953   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.567  -1.893   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.507  -2.247   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.060  -1.187   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.836  -4.013   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.709  -0.303   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      12.239  -0.127   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0       1.224   1.286   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       3.672  -6.486   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.224  -4.366   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.649  -0.657   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       6.119  -0.833   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       3.672   0.227   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       1.224  -5.426   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       9.791   0.933   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -3.060  -1.893   0.000  0.00  0.00           O+0
HETATM   42  H   UNK     0      16.522   3.053   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0      17.746  -0.833   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      14.380   1.463   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      15.604  -2.423   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2   41                                                            
CONECT    3    1    4   42                                                  
CONECT    4    3    5   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6    5   14   45                                                  
CONECT    7    8   12                                                       
CONECT    8    7   15                                                       
CONECT    9   12   13                                                       
CONECT   10   13   14                                                       
CONECT   11   16   17                                                       
CONECT   12    7    9   18                                                  
CONECT   13    9   10   19                                                  
CONECT   14    6   10   32                                                  
CONECT   15    8   20   25                                                  
CONECT   16   11   21   33                                                  
CONECT   17   11   26   41                                                  
CONECT   18   12   20   27                                                  
CONECT   19   13   27   31                                                  
CONECT   20   15   18   28                                                  
CONECT   21   16   22   29                                                  
CONECT   22   21   26   30                                                  
CONECT   23   24   25   30                                                  
CONECT   24   23   28   29                                                  
CONECT   25   15   23   34                                                  
CONECT   26   17   22   35                                                  
CONECT   27   18   19   36                                                  
CONECT   28   20   24   37                                                  
CONECT   29   21   24   38                                                  
CONECT   30   22   23   39                                                  
CONECT   31   19   32   40                                                  
CONECT   32   14   31                                                       
CONECT   33   16                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   27                                                            
CONECT   37   28                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   31                                                            
CONECT   41    2   17                                                       
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45    6                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₃₁H₂₃NO₉

Average Mass

553.523

Monoisotopic Mass

553.137281325

IUPAC Name

1,8,10,13,15,16-hexahydroxy-11-methoxy-3-[(1E,3E)-penta-1,3-dien-1-yl]-6,7,9,14-tetrahydro-2-azahexaphene-9,14-dione

Traditional Name

1,8,10,13,15,16-hexahydroxy-11-methoxy-3-[(1E,3E)-penta-1,3-dien-1-yl]-6,7-dihydro-2-azahexaphene-9,14-dione

CAS Registry Number

Not Available

SMILES

[H]\C(C)=C(\[H])/C(/[H])=C(\[H])C1=NC(O)=C2C(O)=C3C(CCC4=C(O)C5=C(C(O)=C34)C(=O)C3=C(C(O)=C(OC)C=C3O)C5=O)=CC2=C1

InChI Identifier

InChI=1S/C31H23NO9/c1-3-4-5-6-14-10-13-9-12-7-8-15-20(18(12)27(36)19(13)31(40)32-14)28(37)24-23(25(15)34)30(39)22-21(29(24)38)16(33)11-17(41-2)26(22)35/h3-6,9-11,33-37H,7-8H2,1-2H3,(H,32,40)/b4-3+,6-5+

InChI Key

YNIOLMWTOALCPA-VNKDHWASSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Phenanthrene
Isoquinolone
1-naphthol
Isoquinoline
Anisole
Phenol ether
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyridinone
Pyridine
Heteroaromatic compound
Vinylogous acid
Lactam
Ketone
Organoheterocyclic compound
Azacycle
Ether
Polyol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organic oxygen 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	0.024 g/L	ALOGPS
logP	4.35	ALOGPS
logP	8	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.11	ChemAxon
pKa (Strongest Basic)	1.26	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	177.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	152.75 m³·mol⁻¹	ChemAxon
Polarizability	58.93 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

9343971

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11168876

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 B (MMDBc0004082)

MOL for #<Metabolite:0x00007fdb4c332618>

3D MOL for #<Metabolite:0x00007fdb4c332618>

3D SDF for #<Metabolite:0x00007fdb4c332618>

3D-SDF for #<Metabolite:0x00007fdb4c332618>

PDB for #<Metabolite:0x00007fdb4c332618>

3D PDB for #<Metabolite:0x00007fdb4c332618>

SMILES for #<Metabolite:0x00007fdb4c332618>

INCHI for #<Metabolite:0x00007fdb4c332618>

Structure for #<Metabolite:0x00007fdb4c332618>

3D Structure for #<Metabolite:0x00007fdb4c332618>