NP-MRD: Showing NP-Card for 10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0320538)

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Record Information

Version

2.0

Created at

2022-09-11 22:14:41 UTC

Updated at

2022-09-11 22:14:42 UTC

NP-MRD ID

NP0320538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

Description

10-[(3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. 10-[(3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521592D          

 48 53  0  0  0  0            999 V2000
    0.4695    5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4803    4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6626    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 78 83  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004191521592D          

 48 53  0  0  0  0            999 V2000
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    5.7173    2.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    3.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 O   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
    1.6131    1.8695    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
    3.5724    1.2375    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
    5.0013   -0.4125    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
    3.5724   -1.2375    0.0000 O   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
    2.1434   -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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  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 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672    5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    5.9947    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  2  0  0  0  0
 24 46  1  0  0  0  0
 36 46  1  0  0  0  0
  6 47  2  0  0  0  0
  2 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0320538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)

> <INCHI_KEY>
IEVJARSTOGQGJT-UHFFFAOYSA-N

> <FORMULA>
C36H30O12

> <MOLECULAR_WEIGHT>
654.624

> <EXACT_MASS>
654.173726406

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.01817392510621

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
9.336664295999999

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.8034574011370013

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2013977361235977

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917934770859552

> <JCHEM_POLAR_SURFACE_AREA>
208.11999999999998

> <JCHEM_REFRACTIVITY>
173.19880000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       0.876  10.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021   9.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.701   7.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.845   6.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.310   7.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.630   8.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.094   9.129   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.415  10.636   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.239   8.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.704   8.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.024  10.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.848   7.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.313   8.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.457   6.990   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      11.633   9.526   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.528   6.038   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.672   5.007   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.063   5.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.919   6.592   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.454   6.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.879   4.636   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.464   4.937   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.991   3.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335   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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.485   9.684   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.806  11.190   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   47                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   47                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19    5   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   46                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   46                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   24   36                                                  
CONECT   47    6    2   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  106    0
END

View in JSmol

Synonyms

Value	Source
10-[(3-Carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

C₃₆H₃₀O₁₂

Average Mass

654.6240 Da

Monoisotopic Mass

654.17373 Da

IUPAC Name

10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(O)C=C12

InChI Identifier

InChI=1S/C36H30O12/c1-13-7-9-17-27(29(13)39)31(41)23-15(3)25(33(43)44)21(37)11-19(23)35(17,5)47-48-36(6)18-10-8-14(2)30(40)28(18)32(42)24-16(4)26(34(45)46)22(38)12-20(24)36/h7-12,37-40H,1-6H3,(H,43,44)(H,45,46)

InChI Key

IEVJARSTOGQGJT-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Dialkyl peroxide
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
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	4.33	ALOGPS
logP	9.34	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.2	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.12 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	173.2 m³·mol⁻¹	ChemAxon
Polarizability	63.02 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

9917629

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0320538)

MOL for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D MOL for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D SDF for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D-SDF for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

PDB for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D PDB for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

SMILES for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

INCHI for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

Structure for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D Structure for NP0320538 (10-[(3-carboxy-2,5-dihydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)