NP-MRD: Showing NP-Card for Julichrome Q1.2 (NP0076730)

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Record Information

Version

2.0

Created at

2022-04-28 21:55:23 UTC

Updated at

2022-04-28 21:55:23 UTC

NP-MRD ID

NP0076730

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Julichrome Q1.2

Description

(1R)-1-[(5'R,6'R)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetate belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group. Julichrome Q1.2 is found in Streptomyces sp. isolate GW6225. Based on a literature review very few articles have been published on (1R)-1-[(5'R,6'R)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282223552D          

 51 56  0  0  1  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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 29 49  2  0  0  0  0
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 21 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652304282223552D          

 51 56  0  0  1  0            999 V2000
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8245   -0.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  6  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
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  1 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 37 41  1  1  0  0  0
 37 42  1  6  0  0  0
 36 43  1  6  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 29 49  2  0  0  0  0
 25 49  1  0  0  0  0
 49 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0076730

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](OC(C)=O)[C@H]1C2=C(C(=O)C[C@@]1(C)O)C(=O)C1=C(O)C(=CC=C1C2=O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC(C)=C1[C@@H](C)OC(C)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H32O13/c1-13-11-22(41)27-29(24(13)14(2)50-16(4)39)34(45)20-9-7-18(32(43)25(20)36(27)47)19-8-10-21-26(33(19)44)37(48)28-23(42)12-38(6,49)31(30(28)35(21)46)15(3)51-17(5)40/h7-11,14-15,31,41,43-44,49H,12H2,1-6H3/t14-,15-,31+,38-/m1/s1

> <INCHI_KEY>
ODBWGPXLLSUCJD-QTXYVSLSSA-N

> <FORMULA>
C38H32O13

> <MOLECULAR_WEIGHT>
696.661

> <EXACT_MASS>
696.18429109

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
72.05808817367684

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-1-[(5'R,6'R)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetate

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
5.156625681000001

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.727463996571755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0482052411230254

> <JCHEM_PKA_STRONGEST_BASIC>
-3.054228654157752

> <JCHEM_POLAR_SURFACE_AREA>
218.86999999999995

> <JCHEM_REFRACTIVITY>
180.61520000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(5'R,6'R)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',7'-dihydro-[2,2'-bianthracene]-5-yl]ethyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.337   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.337   6.160   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.004   1.540   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.672   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      17.338   8.470   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.672   9.240   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.004   9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.816  -1.306   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.539  -0.054   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    7   24                                                  
CONECT    2    1    3   21                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   12                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    1    8                                                  
CONECT    8    7                                                            
CONECT    9    6   10   15                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11    5   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21    2   22   51                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23    1                                                       
CONECT   25   22   26   49                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   49                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   36                                                  
CONECT   34   33   28   35                                                  
CONECT   35   34                                                            
CONECT   36   33   37   43                                                  
CONECT   37   36   38   41   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   32   40                                                  
CONECT   40   39                                                            
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   36   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   29   25   50                                                  
CONECT   50   49                                                            
CONECT   51   21                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
(1R)-1-[(5'r,6'r)-5'-[(1R)-1-(Acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetic acid	Generator

Chemical Formula

C₃₈H₃₂O₁₃

Average Mass

696.6610 Da

Monoisotopic Mass

696.18429 Da

IUPAC Name

(1R)-1-[(5'R,6'R)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',6',7',8'-tetrahydro-9H,9'H,10H,10'H-[2,2'-bianthracene]-5-yl]ethyl acetate

Traditional Name

(1R)-1-[(5'R,6'R)-5'-[(1R)-1-(acetyloxy)ethyl]-1,1',6',8-tetrahydroxy-6,6'-dimethyl-8',9,9',10,10'-pentaoxo-5',7'-dihydro-[2,2'-bianthracene]-5-yl]ethyl acetate

CAS Registry Number

Not Available

SMILES

C[C@@H](OC(C)=O)[C@H]1C2=C(C(=O)C[C@@]1(C)O)C(=O)C1=C(O)C(=CC=C1C2=O)C1=C(O)C2=C(C=C1)C(=O)C1=C(C(O)=CC(C)=C1[C@@H](C)OC(C)=O)C2=O

InChI Identifier

InChI=1S/C38H32O13/c1-13-11-22(41)27-29(24(13)14(2)50-16(4)39)34(45)20-9-7-18(32(43)25(20)36(27)47)19-8-10-21-26(33(19)44)37(48)28-23(42)12-38(6,49)31(30(28)35(21)46)15(3)51-17(5)40/h7-11,14-15,31,41,43-44,49H,12H2,1-6H3/t14-,15-,31+,38-/m1/s1

InChI Key

ODBWGPXLLSUCJD-QTXYVSLSSA-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 sp. isolate GW6225	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Dicarboxylic acid or derivatives
Vinylogous acid
Tertiary alcohol
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	4.11	ALOGPS
logP	5.16	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	218.87 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	180.62 m³·mol⁻¹	ChemAxon
Polarizability	72.06 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162998289

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Julichrome Q1.2 (NP0076730)

MOL for NP0076730 (Julichrome Q1.2)

3D MOL for NP0076730 (Julichrome Q1.2)

3D SDF for NP0076730 (Julichrome Q1.2)

3D-SDF for NP0076730 (Julichrome Q1.2)

PDB for NP0076730 (Julichrome Q1.2)

3D PDB for NP0076730 (Julichrome Q1.2)

SMILES for NP0076730 (Julichrome Q1.2)

INCHI for NP0076730 (Julichrome Q1.2)

Structure for NP0076730 (Julichrome Q1.2)

3D Structure for NP0076730 (Julichrome Q1.2)