NP-MRD: Showing NP-Card for 1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid (NP0295260)

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Record Information

Version

2.0

Created at

2022-09-10 04:09:32 UTC

Updated at

2022-09-10 04:09:33 UTC

NP-MRD ID

NP0295260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid

Description

Fujikonaic acid, also known as fujikonaate, 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. 1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid is found in Planococcus kraunhiae. 1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid was first documented in 2011 (PMID: 21512234). Based on a literature review very few articles have been published on Fujikonaic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206092D          

 25 27  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 O   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 O   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
    3.5724    1.2375    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
    2.8579    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
    3.5724   -1.2375    0.0000 O   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
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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 O   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
    0.0000    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
    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 33 35  0  0  0  0  0  0  0  0999 V2000
   -5.2234   -1.4497    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309   -1.7204    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8073   -3.0086    1.5645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8724   -0.9144    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6224   -1.4696    0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4678   -0.8091    0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.4766    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7420    1.0640   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.3117   -0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161    0.3301    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528    1.0248   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    0.5962    0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1183    2.3197   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    1.1921   -0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    2.3280   -0.7402 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995    0.5740   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1946    1.2490   -0.2973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2454    2.4865   -0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    0.6060   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4347   -0.6503    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104   -1.3273    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2444   -1.3050    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -0.6915    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -1.4328    0.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -2.5882    1.3539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -3.7675    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -2.4773    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    2.9892   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499    3.0990   -0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5597    3.1025   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618    1.0913   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5284   -0.9244    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413   -2.3047    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 13  1  0
 11 12  2  0
  7 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 10  4  1  0
 23 16  1  0
 24  6  1  0
  3 26  1  0
  5 27  1  0
  9 28  1  0
 13 29  1  0
 18 30  1  0
 19 31  1  0
 21 32  1  0
 22 33  1  0
M  END


  Mrv1652309102206092D          

 25 27  0  0  0  0            999 V2000
    5.7158    0.8250    0.0000 O   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 O   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
    3.5724    1.2375    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
    2.8579    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
    3.5724   -1.2375    0.0000 O   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
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   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 O   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
    0.0000    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
    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  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0295260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC2=C(C(O)=C1C(O)=O)C(=O)C1=C(O)C=C(O)C=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H8O9/c17-4-1-5-9(8(18)2-4)13(20)10-6(12(5)19)3-7(15(22)23)11(14(10)21)16(24)25/h1-3,17-18,21H,(H,22,23)(H,24,25)

> <INCHI_KEY>
QSMYTWSLEGVVIS-UHFFFAOYSA-N

> <FORMULA>
C16H8O9

> <MOLECULAR_WEIGHT>
344.231

> <EXACT_MASS>
344.016831838

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
30.80872374639209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,3-dicarboxylic acid

> <JCHEM_LOGP>
3.2731759256666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.584272635873389

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4498091919333431

> <JCHEM_PKA_STRONGEST_BASIC>
-5.360020615281814

> <JCHEM_POLAR_SURFACE_AREA>
169.42999999999998

> <JCHEM_REFRACTIVITY>
81.60609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid

> <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  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    4   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   23                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   16   24                                                  
CONECT   24   23    6   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
Fujikonaate	Generator

Chemical Formula

C₁₆H₈O₉

Average Mass

344.2310 Da

Monoisotopic Mass

344.01683 Da

IUPAC Name

1,6,8-trihydroxy-9,10-dioxo-9,10-dihydroanthracene-2,3-dicarboxylic acid

Traditional Name

1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(C(O)=C1C(O)=O)C(=O)C1=C(O)C=C(O)C=C1C2=O

InChI Identifier

InChI=1S/C16H8O9/c17-4-1-5-9(8(18)2-4)13(20)10-6(12(5)19)3-7(15(22)23)11(14(10)21)16(24)25/h1-3,17-18,21H,(H,22,23)(H,24,25)

InChI Key

QSMYTWSLEGVVIS-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
Planococcus kraunhiae	LOTUS Database	35616633

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
9,10-anthraquinone
Anthraquinone
Hydroxyanthraquinone
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Salicylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Polyol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	3.27	ChemAxon
pKa (Strongest Acidic)	1.45	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	81.61 m³·mol⁻¹	ChemAxon
Polarizability	30.81 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

28288865

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101789905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kikuchi N, Teshiba M, Tsutsumi T, Fudou R, Nagasawa H, Sakuda S: Endocrocin and its derivatives from the Japanese mealybug Planococcus kraunhiae. Biosci Biotechnol Biochem. 2011;75(4):764-7. doi: 10.1271/bbb.100742. Epub 2011 Apr 22. [PubMed:21512234 ]
LOTUS database [Link]

Showing NP-Card for 1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid (NP0295260)

MOL for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

3D MOL for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

3D SDF for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

3D-SDF for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

PDB for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

3D PDB for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

SMILES for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

INCHI for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

Structure for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)

3D Structure for NP0295260 (1,6,8-trihydroxy-9,10-dioxoanthracene-2,3-dicarboxylic acid)