NP-MRD: Showing NP-Card for (9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione (NP0217931)

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Record Information

Version

2.0

Created at

2022-09-05 18:25:45 UTC

Updated at

2022-09-05 18:25:45 UTC

NP-MRD ID

NP0217931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione

Description

(9'R)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione 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. Based on a literature review very few articles have been published on (9'R)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052220252D          

 39 44  0  0  1  0            999 V2000
    8.0552   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8697    0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    1.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    0.9510    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  2  0  0  0  0
  9 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
 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 15 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END


  Mrv1652309052220252D          

 39 44  0  0  1  0            999 V2000
    8.0552   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9118   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973   -2.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394    0.1260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8697    0.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572   -0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4929   -2.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626   -1.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501   -1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -0.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980   -0.3038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    1.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485    2.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5610    2.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    2.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    3.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0913    1.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4828   -0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    0.9510    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  2  0  0  0  0
  9 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
 15 14  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 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
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 26 34  1  0  0  0  0
 15 34  1  0  0  0  0
 14 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 11 37  1  0  0  0  0
 37 38  1  0  0  0  0
  6 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0217931

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3C(=O)C2=C1)[C@@]1(O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H20O9/c1-12-7-15-22(20(33)8-12)28(37)23-14(26(15)35)5-6-17(27(23)36)30(39)16-3-2-4-19(32)24(16)29(38)25-18(30)9-13(11-31)10-21(25)34/h2-10,31-34,36,39H,11H2,1H3/t30-/m0/s1

> <INCHI_KEY>
DLKFSQPERBZZAT-PMERELPUSA-N

> <FORMULA>
C30H20O9

> <MOLECULAR_WEIGHT>
524.481

> <EXACT_MASS>
524.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
52.506884300091606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9'R)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione

> <JCHEM_LOGP>
6.201755882333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.255904975950102

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.808687594715624

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8962015095208313

> <JCHEM_POLAR_SURFACE_AREA>
172.59

> <JCHEM_REFRACTIVITY>
142.7027

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(9'R)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      15.036  -2.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.703  -2.075   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.703  -0.535   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.369   0.235   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      12.369   1.775   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      11.035  -0.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.035  -2.075   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.369  -2.845   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.702  -2.845   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.702  -4.385   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.368  -2.075   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.034  -2.845   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.701  -2.075   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.701  -0.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.367   0.235   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.357   1.415   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.840  -1.212   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.830  -2.392   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.303  -3.839   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.787  -4.106   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.797  -2.927   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.280  -3.194   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.324  -1.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -0.300   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.183  -0.567   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.860   1.147   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.870   2.327   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.646   2.060   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.397   3.774   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.914   4.042   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.441   5.489   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.451   6.669   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.904   2.862   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.377   1.415   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.034   0.235   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.034   1.775   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.368  -0.535   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.702   0.235   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.702   1.775   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   38                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   37                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   35                                                  
CONECT   15   14   16   17   34                                             
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   26   15                                                  
CONECT   35   14   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   11   38                                                  
CONECT   38   37    6   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₂₀O₉

Average Mass

524.4810 Da

Monoisotopic Mass

524.11073 Da

IUPAC Name

(9'R)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-9H,9'H,10H,10'H-[2,9'-bianthracene]-9,10,10'-trione

Traditional Name

(9'R)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C(=CC=C3C(=O)C2=C1)[C@@]1(O)C2=CC=CC(O)=C2C(=O)C2=C(O)C=C(CO)C=C12

InChI Identifier

InChI=1S/C30H20O9/c1-12-7-15-22(20(33)8-12)28(37)23-14(26(15)35)5-6-17(27(23)36)30(39)16-3-2-4-19(32)24(16)29(38)25-18(30)9-13(11-31)10-21(25)34/h2-10,31-34,36,39H,11H2,1H3/t30-/m0/s1

InChI Key

DLKFSQPERBZZAT-PMERELPUSA-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

Not Available

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
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Tertiary alcohol
Vinylogous acid
Ketone
Polyol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Aromatic 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	6.2	ChemAxon
pKa (Strongest Acidic)	7.81	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.59 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	142.7 m³·mol⁻¹	ChemAxon
Polarizability	52.51 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

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

162922905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione (NP0217931)

MOL for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

3D MOL for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

3D SDF for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

3D-SDF for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

PDB for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

3D PDB for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

SMILES for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

INCHI for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

Structure for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)

3D Structure for NP0217931 ((9'r)-1,4',5',8,9'-pentahydroxy-2'-(hydroxymethyl)-6-methyl-[2,9'-bianthracene]-9,10,10'-trione)