NP-MRD: Showing NP-Card for (3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0252452)

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Record Information

Version

2.0

Created at

2022-09-07 15:58:10 UTC

Updated at

2022-09-07 15:58:10 UTC

NP-MRD ID

NP0252452

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

98495-38-6, Also known as kerriamycin C, 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)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione is found in Streptomyces violaceolatus. Based on a literature review very few articles have been published on 98495-38-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217582D          

 52 58  0  0  1  0            999 V2000
   10.7061   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8158   -0.2111    0.0000 C   0  0  1  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
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    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 12 20  1  0
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 13 14  2  0
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 42  2  1  0
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 38  6  1  0
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 40 83  1  0
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 51 98  1  0
  6 58  1  1
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  7 60  1  0
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 36 77  1  1
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 34 76  1  0
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 30 72  1  0
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 28 69  1  0
 28 70  1  0
 29 71  1  0
 26 66  1  0
 26 67  1  0
 23 65  1  0
 15 64  1  0
M  END


  Mrv1652309072217582D          

 52 58  0  0  1  0            999 V2000
   10.7061   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -0.6789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3559   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -0.2111    0.0000 C   0  0  1  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
    7.4656    0.2566    0.0000 C   0  0  2  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  0  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
    7.7356    1.0361    0.0000 C   0  0  1  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
    9.0859    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8960    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2462    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7863   -0.3671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5964   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1365   -0.8348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9467   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8665   -1.6143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4066   -2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0563   -1.7702    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7863   -2.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163   -1.1466    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  6  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 18 34  1  0  0  0  0
  8 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  1  1  0  0  0
  4 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 44 43  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 44 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252452

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1CC(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/C37H46O15/c1-15-22(51-27-11-21(38)30(40)16(2)50-27)7-8-26(49-15)52-24-12-23(48-17(3)31(24)41)18-5-6-19-28(32(18)42)33(43)20-9-10-36(46)14-35(4,45)13-25(39)37(36,47)29(20)34(19)44/h5-6,9-10,15-17,21-24,26-27,30-31,38,40-42,45-47H,7-8,11-14H2,1-4H3/t15-,16+,17+,21+,22-,23?,24+,26-,27-,30+,31+,35-,36-,37-/m0/s1

> <INCHI_KEY>
YBDWXIVNZNQORW-RSXFTDKGSA-N

> <FORMULA>
C37H46O15

> <MOLECULAR_WEIGHT>
730.76

> <EXACT_MASS>
730.283670781

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
75.0540953719777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.19556535799999908

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.143632394443163

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789797377328211

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9045542279580765

> <JCHEM_POLAR_SURFACE_AREA>
238.9699999999999

> <JCHEM_REFRACTIVITY>
179.6906

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      19.985  -2.431   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.977  -1.267   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      17.464  -1.558   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      16.456  -0.394   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.944  -0.685   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.854  -0.103   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.524   1.228   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.830   3.389   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.919   2.807   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.432   3.098   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.936   4.553   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.952   2.225   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.960   1.061   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.473   1.352   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.481   0.188   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      20.993   0.479   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      22.001  -0.685   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.513  -0.394   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.522  -1.558   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      26.034  -1.267   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      24.017  -3.013   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      25.026  -4.178   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      22.505  -3.304   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      22.001  -4.760   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      21.497  -2.140   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   40                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   38                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   35                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    9   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   34                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   12   21                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31                                                       
CONECT   31   30   22   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   18                                                       
CONECT   35    8   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36    6   39                                                  
CONECT   39   38                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    2   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  116    0
END

View in JSmol

Synonyms

Value	Source
Kerriamycin C	MeSH

Chemical Formula

C₃₇H₄₆O₁₅

Average Mass

730.7600 Da

Monoisotopic Mass

730.28367 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1)O[C@@H]1CC(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/C37H46O15/c1-15-22(51-27-11-21(38)30(40)16(2)50-27)7-8-26(49-15)52-24-12-23(48-17(3)31(24)41)18-5-6-19-28(32(18)42)33(43)20-9-10-36(46)14-35(4,45)13-25(39)37(36,47)29(20)34(19)44/h5-6,9-10,15-17,21-24,26-27,30-31,38,40-42,45-47H,7-8,11-14H2,1-4H3/t15-,16+,17+,21+,22-,23?,24+,26-,27-,30+,31+,35-,36-,37-/m0/s1

InChI Key

YBDWXIVNZNQORW-RSXFTDKGSA-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 violaceolatus	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
Hydroxyanthraquinone
Anthraquinone
9,10-anthraquinone
O-glycosyl compound
Glycosyl compound
Disaccharide
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	0.2	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	238.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.69 m³·mol⁻¹	ChemAxon
Polarizability	75.05 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

C00018650

Chemspider ID

153151

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

175788

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)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione (NP0252452)

MOL for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D MOL for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D SDF for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D-SDF for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

PDB for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D PDB for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

SMILES for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

INCHI for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

Structure for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)

3D Structure for NP0252452 ((3r,4ar,12bs)-9-[(4r,5r,6r)-4-{[(2s,5s,6s)-5-{[(2s,4r,5s,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione)