NP-MRD: Showing NP-Card for 4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid (NP0293486)

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Record Information

Version

2.0

Created at

2022-09-10 01:30:39 UTC

Updated at

2022-09-10 01:30:39 UTC

NP-MRD ID

NP0293486

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Description

Sennidine A 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. Sennidine A is a drug. 4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid is found in Senna alexandrina. Sennidine A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652310101700002D          

 40 45  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    5.0013    3.7125    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
    3.5724    2.0625    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    3.3000    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
    4.2868    3.3000    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    3.7125    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
    6.4302    2.0625    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
    2.1434    4.5375    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
    5.0013    4.5375    0.0000 O   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
    3.5724    4.5375    0.0000 O   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
    7.1447    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
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 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  5  2  0  0  0  0
 18  6  2  0  0  0  0
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 20 10  2  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
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 22 16  1  0  0  0  0
 22 21  1  0  0  0  0
 23 13  2  0  0  0  0
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 37 29  2  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
M  END

     RDKit          3D

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   -0.8763    1.1029    0.3669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6891    0.3266    1.5966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0852    0.9165    2.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2223    0.7901   -2.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7686    1.6163   -3.5843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4110    2.0347    0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.4221    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9670    4.1412    1.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    3.5544    2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2145    2.1725    2.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    1.6965    2.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4111    1.4212    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    0.0280    0.9535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785   -0.5372    1.5995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079   -4.2666   -3.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9952   -2.5065    0.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3162   -0.2971   -2.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 41  1  0
M  END


  Mrv1652310101700002D          

 40 45  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    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
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    4.2868    0.8250    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
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    3.5724    2.0625    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
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    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
 11  7  2  0  0  0  0
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 37 29  2  0  0  0  0
 38 29  1  0  0  0  0
 39 30  2  0  0  0  0
 40 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293486

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)

> <INCHI_KEY>
JPMRHWLJLNKRTJ-UHFFFAOYSA-N

> <FORMULA>
C30H18O10

> <MOLECULAR_WEIGHT>
538.464

> <EXACT_MASS>
538.08999678

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69009383101113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
7.024373617999999

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8288657577875855

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.226816277511964

> <JCHEM_PKA_STRONGEST_BASIC>
-5.617336350938641

> <JCHEM_POLAR_SURFACE_AREA>
189.65999999999997

> <JCHEM_REFRACTIVITY>
141.1544

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      13.337   4.620   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    1   17                                                       
CONECT    6    2   18                                                       
CONECT    7   11   15                                                       
CONECT    8   12   16                                                       
CONECT    9   11   19                                                       
CONECT   10   12   20                                                       
CONECT   11    7    9   29                                                  
CONECT   12    8   10   30                                                  
CONECT   13    3   21   23                                                  
CONECT   14    4   22   24                                                  
CONECT   15    7   21   25                                                  
CONECT   16    8   22   26                                                  
CONECT   17    5   23   31                                                  
CONECT   18    6   24   32                                                  
CONECT   19    9   25   33                                                  
CONECT   20   10   26   34                                                  
CONECT   21   13   15   22                                                  
CONECT   22   14   16   21                                                  
CONECT   23   13   17   27                                                  
CONECT   24   14   18   28                                                  
CONECT   25   15   19   27                                                  
CONECT   26   16   20   28                                                  
CONECT   27   23   25   35                                                  
CONECT   28   24   26   36                                                  
CONECT   29   11   37   38                                                  
CONECT   30   12   39   40                                                  
CONECT   31   17                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   27                                                            
CONECT   36   28                                                            
CONECT   37   29                                                            
CONECT   38   29                                                            
CONECT   39   30                                                            
CONECT   40   30                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   90    0
END

View in JSmol

Synonyms

Value	Source
Dihydroxydianthrone	MeSH
Dihydroxydianthrone, (r,s)-isomer	MeSH
Sennidin a	MeSH
Sennidin b	MeSH
4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylate	Generator

Chemical Formula

C₃₀H₁₈O₁₀

Average Mass

538.4640 Da

Monoisotopic Mass

538.09000 Da

IUPAC Name

4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H,10H,10'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Traditional Name

4,4',5,5'-tetrahydroxy-10,10'-dioxo-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CC2=C(C(O)=C1)C(=O)C1=C(C=CC=C1O)C2C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(C=C2O)C(O)=O

InChI Identifier

InChI=1S/C30H18O10/c31-17-5-1-3-13-21(15-7-11(29(37)38)9-19(33)25(15)27(35)23(13)17)22-14-4-2-6-18(32)24(14)28(36)26-16(22)8-12(30(39)40)10-20(26)34/h1-10,21-22,31-34H,(H,37,38)(H,39,40)

InChI Key

JPMRHWLJLNKRTJ-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
Senna alexandrina	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
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Hydroxybenzoic acid
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Ketone
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	3.63	ALOGPS
logP	7.02	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.66 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	141.15 m³·mol⁻¹	ChemAxon
Polarizability	50.69 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

HMDB0172721

DrugBank ID

DBMET01449

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

122839

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'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid (NP0293486)

MOL for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D MOL for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D SDF for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D-SDF for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

PDB for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D PDB for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

SMILES for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

INCHI for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

Structure for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)

3D Structure for NP0293486 (4,4',5,5'-tetrahydroxy-10,10'-dioxo-9h,9'h-[9,9'-bianthracene]-2,2'-dicarboxylic acid)