NP-MRD: Showing NP-Card for 1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione (NP0200170)

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Record Information

Version

2.0

Created at

2022-09-04 18:57:23 UTC

Updated at

2022-09-04 18:57:23 UTC

NP-MRD ID

NP0200170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione

Description

Asparasone A 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. 1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione was first documented in 2014 (PMID: 24412484). Based on a literature review very few articles have been published on Asparasone A (PMID: 24405210).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220572D          

 26 28  0  0  0  0            999 V2000
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   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
    5.7158   -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
    5.0013   -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
    4.2868    0.8250    0.0000 C   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
    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
    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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.0934   -0.0154   -0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -1.0167    0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4633   -2.0249    0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084   -0.8677   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243   -0.0790    0.9974 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6530    1.1983    1.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    0.0907    1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    0.6745    2.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8019    1.0890    3.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.8659    2.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    0.4690    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -0.1282    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345   -0.3072    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -0.8765   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.5475   -1.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -1.0874   -2.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -0.3581   -0.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.7629   -2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -1.3520   -3.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1410   -0.5843   -1.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6815    0.0115   -0.8405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0652    0.1940   -0.7849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8786    0.4136    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.2298    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6319    0.6440    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1133    1.1862    2.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3237   -0.0736   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    1.0242   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0620   -0.2288    0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -0.3362   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1620   -1.8786   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -0.5430    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455    1.6718    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.9591    3.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8162    1.3342    3.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071   -1.2563   -1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7335   -1.6515   -3.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672   -0.9053   -2.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6760   -0.5362   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380    0.8713    1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  2  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
 17 15  1  0
 15 16  2  0
 15 12  1  0
 12 13  2  0
 13 14  1  0
 13  7  1  0
 12 11  1  0
 17 24  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  0
  9 34  1  0
 10 35  1  0
 23 40  1  0
 22 39  1  0
 20 38  1  0
 19 37  1  0
 14 36  1  0
M  END


  Mrv1652309042220572D          

 26 28  0  0  0  0            999 V2000
    7.1447   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   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
    5.7158   -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
    5.0013   -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
    4.2868    0.8250    0.0000 C   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
    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
    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  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0200170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)CC(O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14O8/c1-6(19)2-10(21)15-12(23)5-9-14(18(15)26)17(25)13-8(16(9)24)3-7(20)4-11(13)22/h3-5,10,20-23,26H,2H2,1H3

> <INCHI_KEY>
JXNCVINFWDAYCA-UHFFFAOYSA-N

> <FORMULA>
C18H14O8

> <MOLECULAR_WEIGHT>
358.302

> <EXACT_MASS>
358.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.88655515999533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)-9,10-dihydroanthracene-9,10-dione

> <JCHEM_LOGP>
2.341483658

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.851234200972241

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.180092449581588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4014660966060024

> <JCHEM_POLAR_SURFACE_AREA>
152.35999999999999

> <JCHEM_REFRACTIVITY>
89.89579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   26  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                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   25                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    7   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24   11   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₄O₈

Average Mass

358.3020 Da

Monoisotopic Mass

358.06887 Da

IUPAC Name

1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CC(=O)CC(O)C1=C(O)C=C2C(=O)C3=CC(O)=CC(O)=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C18H14O8/c1-6(19)2-10(21)15-12(23)5-9-14(18(15)26)17(25)13-8(16(9)24)3-7(20)4-11(13)22/h3-5,10,20-23,26H,2H2,1H3

InChI Key

JXNCVINFWDAYCA-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 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
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Beta-hydroxy ketone
Vinylogous acid
Ketone
Secondary alcohol
Polyol
Hydrocarbon derivative
Organooxygen compound
Alcohol
Organic oxide
Carbonyl group
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	2.34	ChemAxon
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	152.36 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	89.9 m³·mol⁻¹	ChemAxon
Polarizability	33.89 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

C00050332

Chemspider ID

8983600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10808295

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cary JW, Harris-Coward PY, Ehrlich KC, Di Mavungu JD, Malysheva SV, De Saeger S, Dowd PF, Shantappa S, Martens SL, Calvo AM: Functional characterization of a veA-dependent polyketide synthase gene in Aspergillus flavus necessary for the synthesis of asparasone, a sclerotium-specific pigment. Fungal Genet Biol. 2014 Mar;64:25-35. doi: 10.1016/j.fgb.2014.01.001. Epub 2014 Jan 9. [PubMed:24412484 ]
Malysheva SV, Arroyo-Manzanares N, Cary JW, Ehrlich KC, Vanden Bussche J, Vanhaecke L, Bhatnagar D, Di Mavungu JD, De Saeger S: Identification of novel metabolites from Aspergillus flavus by high resolution and multiple stage mass spectrometry. Food Addit Contam Part A Chem Anal Control Expo Risk Assess. 2014;31(1):111-20. doi: 10.1080/19440049.2013.859743. Epub 2014 Jan 9. [PubMed:24405210 ]
LOTUS database [Link]

Showing NP-Card for 1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione (NP0200170)

MOL for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

3D MOL for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

3D SDF for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

3D-SDF for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

PDB for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

3D PDB for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

SMILES for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

INCHI for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

Structure for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)

3D Structure for NP0200170 (1,3,6,8-tetrahydroxy-2-(1-hydroxy-3-oxobutyl)anthracene-9,10-dione)