NP-MRD: Showing NP-Card for 4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate (NP0292969)

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Record Information

Version

2.0

Created at

2022-09-10 00:44:55 UTC

Updated at

2022-09-10 00:44:55 UTC

NP-MRD ID

NP0292969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate

Description

4,4',5,5',6',7,7',8,8'-Nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,1'-bianthracene]-6-yl 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. 4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate is found in Stemphylium globuliferum. Based on a literature review very few articles have been published on 4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,1'-bianthracene]-6-yl acetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102202442D          

 51 56  0  0  0  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 50  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309102202442D          

 51 56  0  0  0  0            999 V2000
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7717   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   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
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    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
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2427   -3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7124   -4.4877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9440   -4.2826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269   -5.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -4.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 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
 29 31  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
  8 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  0  0  0  0
 39 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(C(O)C(C)(O)C(O)C3O)C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(C(O)C(OC(C)=O)C(C)(O)C1O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O17/c1-8(35)51-32-28(43)20-22(30(45)34(32,3)48)26(41)18-14(24(20)39)10(37)7-12(50-5)16(18)15-11(49-4)6-9(36)13-17(15)25(40)21-19(23(13)38)27(42)31(46)33(2,47)29(21)44/h6-7,27-32,36-37,42-48H,1-5H3

> <INCHI_KEY>
XXIDNLWSJPIFHF-UHFFFAOYSA-N

> <FORMULA>
C34H32O17

> <MOLECULAR_WEIGHT>
712.613

> <EXACT_MASS>
712.16394957

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
68.23989415688933

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,1'-bianthracene]-6-yl acetate

> <JCHEM_LOGP>
-2.1237830243333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.045181684844474

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.362126714075867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.580598320166568

> <JCHEM_POLAR_SURFACE_AREA>
295.10999999999996

> <JCHEM_REFRACTIVITY>
169.8807000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,8H,8'H-[1,1'-bianthracene]-6-yl acetate

> <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       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.907  -8.946   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.520  -6.663   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.530  -8.377   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.762  -7.994   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.000 -13.860   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.850 -10.277   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.860  -8.563   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.000  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   41                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8    3   10                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   10   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   35                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   17   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   21   36                                                  
CONECT   36   35                                                            
CONECT   37    8   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   50                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40    7   42                                                  
CONECT   42   41                                                            
CONECT   43   40   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49   50                                             
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   47   39   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Value	Source
4,4',5,5',6',7,7',8,8'-Nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,1'-bianthracene]-6-yl acetic acid	Generator

Chemical Formula

C₃₄H₃₂O₁₇

Average Mass

712.6130 Da

Monoisotopic Mass

712.16395 Da

IUPAC Name

4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,7H,7'H,8H,8'H,9H,9'H,10H,10'H-[1,1'-bianthracene]-6-yl acetate

Traditional Name

4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5H,5'H,6H,6'H,8H,8'H-[1,1'-bianthracene]-6-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(C(O)C(C)(O)C(O)C3O)C(=O)C2=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(C(O)C(OC(C)=O)C(C)(O)C1O)C2=O

InChI Identifier

InChI=1S/C34H32O17/c1-8(35)51-32-28(43)20-22(30(45)34(32,3)48)26(41)18-14(24(20)39)10(37)7-12(50-5)16(18)15-11(49-4)6-9(36)13-17(15)25(40)21-19(23(13)38)27(42)31(46)33(2,47)29(21)44/h6-7,27-32,36-37,42-48H,1-5H3

InChI Key

XXIDNLWSJPIFHF-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
Stemphylium globuliferum	LOTUS Database	35616633

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
Biphenol
Aryl ketone
Quinone
Anisole
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Cyclitol or derivatives
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Ether
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	-2.1	ChemAxon
pKa (Strongest Acidic)	7.36	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	295.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.88 m³·mol⁻¹	ChemAxon
Polarizability	68.24 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	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

78444290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587174

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate (NP0292969)

MOL for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

3D MOL for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

3D SDF for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

3D-SDF for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

PDB for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

3D PDB for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

SMILES for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

INCHI for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

Structure for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)

3D Structure for NP0292969 (4,4',5,5',6',7,7',8,8'-nonahydroxy-2,2'-dimethoxy-7,7'-dimethyl-9,9',10,10'-tetraoxo-5h,5'h,6h,6'h,8h,8'h-[1,1'-bianthracen]-6-yl acetate)