NP-MRD: Showing NP-Card for Anhydromaggiemycin (NP0013956)

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Record Information

Version

2.0

Created at

2021-01-05 23:14:16 UTC

Updated at

2021-07-15 17:15:56 UTC

NP-MRD ID

NP0013956

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Anhydromaggiemycin

Provided By

NPAtlas

Description

Anhydromaggiemycin is found in Streptomyces. Anhydromaggiemycin was first documented in 1989 (PMID: 2584139). Based on a literature review very few articles have been published on methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxo-6,11-dihydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242119513D          

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 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0013956

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(O[H])C([H])=C(C(C(=O)OC([H])([H])[H])=C4C(O[H])=C3C(=O)C2=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O8/c1-3-8-7-11(24)14-15(12(8)22(29)30-2)21(28)16-17(20(14)27)19(26)13-9(18(16)25)5-4-6-10(13)23/h4-7,23-24,27-28H,3H2,1-2H3

> <INCHI_KEY>
UUAGKLUSYOOORZ-UHFFFAOYSA-N

> <FORMULA>
C22H16O8

> <MOLECULAR_WEIGHT>
408.362

> <EXACT_MASS>
408.084517475

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
40.62497748117862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxo-6,11-dihydrotetracene-1-carboxylate

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
5.605388563

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.7771270275886595

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.027370509789825

> <JCHEM_PKA_STRONGEST_BASIC>
-5.647267557324036

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
107.19229999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxotetracene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
   -4.1143    0.7457   -3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    1.2060   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    1.3313   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.5729   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    2.8293   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    4.1050   -0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    1.7156   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    1.8896    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    3.1475    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    0.7885    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -0.4880    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.6463    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.8636   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.4658   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.2626   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.0740   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.7097   -2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.6294   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -2.9433   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.6364    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -2.8064    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.4908    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.6124    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -2.4731    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -1.2162    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.0453    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    1.1678    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -0.2388    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.9438    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    2.0809    1.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -0.2538   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    1.4417   -4.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.7586   -3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    2.1748   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    0.4626   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.4539   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    4.5305   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.5145    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.7743    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.6544   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.1378    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -3.0135   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.5897    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -3.3356    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.0482    3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    2.0920    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 11 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 29 30  2  0
 15  3  1  0
 28 22  1  0
 14  7  1  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
 13 39  1  0
 19 40  1  0
 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.114   0.746  -3.366  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.245   1.206  -1.931  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.887   1.331  -1.295  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.371   2.573  -1.131  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.097   2.829  -0.545  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.684   4.105  -0.432  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.384   1.716  -0.136  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.891   1.890   0.456  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.374   3.147   0.603  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.622   0.789   0.873  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.062  -0.488   0.691  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.172  -0.646   0.117  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.743  -1.864  -0.075  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.914   0.466  -0.306  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.164   0.263  -0.884  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.676  -1.074  -1.040  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.430  -1.710  -2.091  0.00  0.00           O+0
HETATM   18  O   UNK     0      -3.431  -1.629  -0.023  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.925  -2.943  -0.197  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.835  -1.636   1.132  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.396  -2.806   1.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.169  -1.491   1.755  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.862  -2.612   2.158  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.103  -2.473   2.739  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.625  -1.216   2.905  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.950  -0.045   2.507  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.533   1.168   2.705  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.706  -0.239   1.928  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.927   0.944   1.482  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.413   2.081   1.638  0.00  0.00           O+0
HETATM   31  H   UNK     0      -4.601  -0.254  -3.517  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.670   1.442  -4.035  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.059   0.759  -3.693  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.785   2.175  -1.887  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.861   0.463  -1.395  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.911   3.454  -1.444  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.085   4.531  -0.098  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.167   3.515   0.954  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.539  -2.774   0.081  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.059  -3.654  -0.179  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.661  -3.138   0.594  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.388  -3.014  -1.190  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.420  -3.590   2.012  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.677  -3.336   3.068  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.600  -1.048   3.357  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.349   2.092   2.557  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   15                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   37                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   38                                                       
CONECT   10    8   11   29                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   39                                                       
CONECT   14   12   15    7                                                  
CONECT   15   14   16    3                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   40   41   42                                             
CONECT   20   11   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   43                                                  
CONECT   24   23   25   44                                                  
CONECT   25   24   26   45                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   46                                                       
CONECT   28   26   29   22                                                  
CONECT   29   28   30   10                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    4                                                            
CONECT   37    6                                                            
CONECT   38    9                                                            
CONECT   39   13                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   23                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
   -4.1143    0.7457   -3.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446    1.2060   -1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8868    1.3313   -1.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706    2.5729   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967    2.8293   -0.5449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6839    4.1050   -0.4322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3843    1.7156   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913    1.8896    0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    3.1475    0.6030 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    0.7885    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623   -0.4880    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -0.6463    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7428   -1.8636   -0.0745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141    0.4658   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.2626   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759   -1.0740   -1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301   -1.7097   -2.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310   -1.6294   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -2.9433   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.6364    1.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964   -2.8064    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691   -1.4908    1.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -2.6124    2.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -2.4731    2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246   -1.2162    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9504   -0.0453    2.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    1.1678    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7058   -0.2388    1.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.9438    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4130    2.0809    1.6377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -0.2538   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6699    1.4417   -4.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.7586   -3.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7846    2.1748   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    0.4626   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    3.4539   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849    4.5305   -0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.5145    0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.7743    0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588   -3.6544   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6612   -3.1378    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3878   -3.0135   -1.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -3.5897    2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768   -3.3356    3.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -1.0482    3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3493    2.0920    2.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
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 23 24  1  0
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 29 30  2  0
 15  3  1  0
 28 22  1  0
 14  7  1  0
 29 10  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  4 36  1  0
  6 37  1  0
  9 38  1  0
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 19 41  1  0
 19 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
 27 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxo-6,11-dihydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₂₂H₁₆O₈

Average Mass

408.3620 Da

Monoisotopic Mass

408.08452 Da

IUPAC Name

methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxo-6,11-dihydrotetracene-1-carboxylate

Traditional Name

methyl 2-ethyl-4,5,7,12-tetrahydroxy-6,11-dioxotetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1=CC(O)=C2C(O)=C3C(=O)C4=C(C=CC=C4O)C(=O)C3=C(O)C2=C1C(=O)OC

InChI Identifier

InChI=1S/C22H16O8/c1-3-8-7-11(24)14-15(12(8)22(29)30-2)21(28)16-17(20(14)27)19(26)13-9(18(16)25)5-4-6-10(13)23/h4-7,23-24,27-28H,3H2,1-2H3

InChI Key

UUAGKLUSYOOORZ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	2584139

Species Where Detected

Species Name	Source	Reference
Streptomyces ATCC No. 39235	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound 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
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
1,4-anthraquinone
1-naphthalenecarboxylic acid or derivatives
1-naphthol
Hydroquinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Methyl ester
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.12	ALOGPS
logP	5.61	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.03	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	107.19 m³·mol⁻¹	ChemAxon
Polarizability	40.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA013004

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017539

Chemspider ID

110988

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

124643

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Pandey RC, Toussaint MW, McGuire JC, Thomas MC: Maggiemycin and anhydromaggiemycin: two novel anthracyclinone antitumor antibiotics. Isolation, structures, partial synthesis and biological properties. J Antibiot (Tokyo). 1989 Nov;42(11):1567-77. doi: 10.7164/antibiotics.42.1567. [PubMed:2584139 ]

Showing NP-Card for Anhydromaggiemycin (NP0013956)

MOL for NP0013956 (Anhydromaggiemycin)

3D MOL for NP0013956 (Anhydromaggiemycin)

3D SDF for NP0013956 (Anhydromaggiemycin)

3D-SDF for NP0013956 (Anhydromaggiemycin)

PDB for NP0013956 (Anhydromaggiemycin)

3D PDB for NP0013956 (Anhydromaggiemycin)

SMILES for NP0013956 (Anhydromaggiemycin)

INCHI for NP0013956 (Anhydromaggiemycin)

Structure for NP0013956 (Anhydromaggiemycin)

3D Structure for NP0013956 (Anhydromaggiemycin)