NP-MRD: Showing NP-Card for (3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0292139)

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Record Information

Version

2.0

Created at

2022-09-09 23:32:11 UTC

Updated at

2022-09-09 23:32:11 UTC

NP-MRD ID

NP0292139

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

Description

CHEMBL2071404 belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. (3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on CHEMBL2071404.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102201322D          

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M  END

     RDKit          3D

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  7 58  1  0
  7 59  1  0
  6 57  1  1
  4 56  1  1
  2 55  1  1
  1 52  1  0
  1 53  1  0
  1 54  1  0
 49 93  1  0
 48 92  1  0
 11 63  1  1
 43 84  1  1
 44 85  1  0
 44 86  1  0
 44 87  1  0
 15 68  1  6
 14 66  1  0
 14 67  1  0
 12 64  1  6
 13 65  1  0
 17 69  1  0
 18 70  1  0
 41 83  1  0
 40 82  1  0
 39 81  1  0
 37 79  1  0
 37 80  1  0
 35 75  1  0
 35 76  1  0
 35 77  1  0
 36 78  1  0
 33 73  1  0
 33 74  1  0
 30 72  1  0
 22 71  1  0
M  END


  Mrv1652309102201322D          

 51 57  0  0  1  0            999 V2000
    9.0859    7.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    6.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3559    5.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859    4.9339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6259    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559    3.5307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8960    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5458    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0057   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4444    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4656    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.3748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0057    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    5.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    6.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    6.8048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  6  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 25 41  1  0  0  0  0
 15 42  1  0  0  0  0
 42 43  1  0  0  0  0
 11 43  1  0  0  0  0
 43 44  1  6  0  0  0
  9 45  1  0  0  0  0
 45 46  1  0  0  0  0
  6 46  1  0  0  0  0
 46 47  1  1  0  0  0
  4 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
  2 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0292139

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O14/c1-16-22(38)7-9-27(48-16)50-24-8-10-28(49-17(24)2)51-34-18(3)47-25(13-23(34)39)19-5-6-20-29(31(19)41)32(42)21-11-12-36(45)15-35(4,44)14-26(40)37(36,46)30(21)33(20)43/h5-7,9,11-12,16-18,23-25,27-28,34,39,41,44-46H,8,10,13-15H2,1-4H3/t16-,17-,18+,23+,24-,25+,27-,28-,34+,35-,36-,37-/m0/s1

> <INCHI_KEY>
WMKADRZYNROIIJ-AZTVFSFNSA-N

> <FORMULA>
C37H42O14

> <MOLECULAR_WEIGHT>
710.729

> <EXACT_MASS>
710.257456032

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
73.39805064840488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <JCHEM_LOGP>
1.6979890266666662

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.151046848282835

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789802209830683

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9045542279580765

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999996

> <JCHEM_REFRACTIVITY>
178.82819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      16.960  13.284   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.456  11.829   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.464  10.665   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.960   9.210   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.968   8.046   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      17.464   6.591   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.473   5.427   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.968   3.971   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.456   3.680   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      15.952   2.225   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.944  -0.685   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.854  -0.103   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.524   1.228   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.830   3.389   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      11.919   2.807   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.432   3.098   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.936   4.553   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.448   4.844   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.952   6.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.944   7.464   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.448   8.919   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.440  10.083   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.944  11.538   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.936  12.702   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   50                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   46                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   43                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   42                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   16   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   41                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   19   28                                                  
CONECT   28   27                                                            
CONECT   29   26   30   31   38                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34   38                                                       
CONECT   38   37   29   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   25                                                       
CONECT   42   15   43                                                       
CONECT   43   42   11   44                                                  
CONECT   44   43                                                            
CONECT   45    9   46                                                       
CONECT   46   45    6   47                                                  
CONECT   47   46                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    2   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₄

Average Mass

710.7290 Da

Monoisotopic Mass

710.25746 Da

IUPAC Name

(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)O[C@@H]1[C@@H](C)O[C@H](C[C@H]1O)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@@](C)(O)CC(=O)[C@]34O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C37H42O14/c1-16-22(38)7-9-27(48-16)50-24-8-10-28(49-17(24)2)51-34-18(3)47-25(13-23(34)39)19-5-6-20-29(31(19)41)32(42)21-11-12-36(45)15-35(4,44)14-26(40)37(36,46)30(21)33(20)43/h5-7,9,11-12,16-18,23-25,27-28,34,39,41,44-46H,8,10,13-15H2,1-4H3/t16-,17-,18+,23+,24-,25+,27-,28-,34+,35-,36-,37-/m0/s1

InChI Key

WMKADRZYNROIIJ-AZTVFSFNSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 lusitanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
Naphthalene
Quinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Dihydropyranone
Oxane
Pyran
Benzenoid
Tertiary alcohol
Cyclic alcohol
Vinylogous acid
Cyclic ketone
Secondary alcohol
Ketone
Acetal
Dialkyl ether
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.7	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	178.83 m³·mol⁻¹	ChemAxon
Polarizability	73.4 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28519815

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70686831

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0292139)

MOL for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0292139 ((3r,4ar,12bs)-3,4a,8,12b-tetrahydroxy-9-[(2r,4r,5s,6r)-4-hydroxy-6-methyl-5-{[(2s,5s,6s)-6-methyl-5-{[(2r,6s)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}oxan-2-yl]-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)