NP-MRD: Showing NP-Card for 1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione (NP0197164)

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Record Information

Version

2.0

Created at

2022-09-04 15:22:44 UTC

Updated at

2022-09-04 15:22:44 UTC

NP-MRD ID

NP0197164

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione

Description

1,6,11-Trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione is found in Streptomyces globisporus and Streptomyces griseus. Based on a literature review very few articles have been published on 1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217222D          

 51 57  0  0  0  0            999 V2000
    6.1154    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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 29 45  1  0
 45 43  1  0
 43 44  1  0
 43 41  1  0
 41 42  1  0
 36 38  1  0
 41 31  1  0
 25 27  1  0
 20 21  1  0
  7  6  1  0
 16 49  1  0
 10 12  1  0
 39 83  1  0
 39 84  1  0
 39 85  1  0
 38 82  1  6
 33 75  1  6
 34 76  1  0
 34 77  1  0
 35 78  1  0
 35 79  1  0
 36 80  1  6
 37 81  1  0
 31 74  1  6
 30 72  1  0
 30 73  1  0
 29 71  1  1
 27 70  1  1
 46 92  1  1
 47 93  1  0
 47 94  1  0
 47 95  1  0
 23 65  1  1
 24 66  1  0
 24 67  1  0
 25 68  1  1
 26 69  1  0
 18 62  1  0
 19 63  1  0
 20 64  1  0
  5 56  1  0
  3 55  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
 10 60  1  1
 11 61  1  0
 43 88  1  6
 44 89  1  0
 44 90  1  0
 44 91  1  0
 41 86  1  1
 42 87  1  0
M  END


  Mrv1652309042217222D          

 51 57  0  0  0  0            999 V2000
    6.1154    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    2.9071    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
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    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    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159    3.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    3.8425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6062   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8763   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4966   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3067   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6864    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2265    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7666    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4164    2.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 40  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 29 45  1  0  0  0  0
 27 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 23 48  1  0  0  0  0
 21 49  2  0  0  0  0
 16 49  1  0  0  0  0
 49 50  1  0  0  0  0
 12 50  1  0  0  0  0
 50 51  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1O)OC1CC(OC2C(C)OC(CC2O)OC2=C3C(=O)C4=C(C(=O)C3=C(O)C=C2)C2=C(O)C=C(C)C=C2CC4O)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3

> <INCHI_KEY>
RYRHTBKDZLGPGI-UHFFFAOYSA-N

> <FORMULA>
C37H44O14

> <MOLECULAR_WEIGHT>
712.745

> <EXACT_MASS>
712.273106097

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
73.34295112257104

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

> <JCHEM_LOGP>
3.371123548666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.843166329313688

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.217326938001769

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999998

> <JCHEM_REFRACTIVITY>
177.74470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      11.415   0.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.375  -1.558   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.366   5.427   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.187   3.971   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.691   5.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.203   5.718   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.707   7.173   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.723   4.844   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.732   3.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.228   2.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.236   1.061   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -6.732  -0.394   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -7.740  -1.558   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.236  -3.013   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.244  -4.178   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.756  -3.887   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0     -10.764  -5.051   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.260  -2.431   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -11.772  -2.140   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -9.252  -1.267   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.748   1.352   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.756   0.188   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.252   2.807   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.764   3.098   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -8.244   3.971   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.715   1.934   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -2.195   2.807   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   50                                                  
CONECT   13   12    6   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   49                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   46                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   45                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   41                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   33                                                       
CONECT   41   31   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   29                                                       
CONECT   46   27   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   23                                                       
CONECT   49   21   16   50                                                  
CONECT   50   49   12   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

C₃₇H₄₄O₁₄

Average Mass

712.7450 Da

Monoisotopic Mass

712.27311 Da

IUPAC Name

1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6,7,12-tetrahydrotetraphene-7,12-dione

Traditional Name

1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CC(OC2C(C)OC(CC2O)OC2=C3C(=O)C4=C(C(=O)C3=C(O)C=C2)C2=C(O)C=C(C)C=C2CC4O)OC(C)C1O

InChI Identifier

InChI=1S/C37H44O14/c1-14-9-18-11-22(41)31-33(29(18)21(40)10-14)36(45)30-20(39)5-7-24(32(30)35(31)44)49-27-12-23(42)37(17(4)48-27)51-28-13-25(34(43)16(3)47-28)50-26-8-6-19(38)15(2)46-26/h5,7,9-10,15-17,19,22-23,25-28,34,37-43H,6,8,11-13H2,1-4H3

InChI Key

RYRHTBKDZLGPGI-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, 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 globisporus	LOTUS Database	35616633
Streptomyces griseus	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Phenanthrene
Disaccharide
Glycosyl compound
1-naphthol
O-glycosyl compound
Naphthalene
Aryl ketone
Quinone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxide
Alcohol
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	3.37	ChemAxon
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.74 m³·mol⁻¹	ChemAxon
Polarizability	73.34 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	Yes	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

353902

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

399246

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione (NP0197164)

MOL for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D MOL for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D SDF for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D-SDF for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

PDB for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D PDB for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

SMILES for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

INCHI for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

Structure for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)

3D Structure for NP0197164 (1,6,11-trihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-5,6-dihydrotetraphene-7,12-dione)