NP-MRD: Showing NP-Card for 2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione (NP0302184)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 15:34:25 UTC

Updated at

2022-09-10 15:34:25 UTC

NP-MRD ID

NP0302184

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione

Description

SCHEMBL23199066 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. Based on a literature review very few articles have been published on SCHEMBL23199066.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102217342D          

 28 30  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.6534   -0.5818   -1.0702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8225   -1.8197   -1.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374   -2.1803    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8923   -1.2600    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2518    0.1394    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    1.1240    1.2056 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8502    0.5955    2.5212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    1.2457    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.4074   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5706    3.3744   -0.1815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    2.6069   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470    1.6309   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.4669    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0202    0.2454    0.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2354   -0.9222    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.5346    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1094   -1.5904    0.9026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7322   -0.2821   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    0.9006   -0.8294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3199    1.1837   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3679    0.2714   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6463    0.5871   -1.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0697   -0.8911   -0.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3355   -2.0967   -0.1719 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7842   -1.1912    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5737   -2.3803    0.6301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9784    1.8909   -0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2607    2.9698   -1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2331    0.1618   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6722   -0.8539   -1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945   -0.1812   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5057   -2.6906   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865   -1.7542   -1.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6835   -2.2400    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387   -3.2299   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339   -1.4352   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638   -1.7131    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    0.5948   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502    0.1378    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    2.0817    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3999   -0.1540    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    4.2753   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    3.5352   -1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1222   -1.7537    1.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4929    2.1321   -1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3775   -0.0705   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -2.7521    1.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 27  1  0
 27 28  2  0
 27 19  1  0
 19 18  2  0
 18 25  1  0
 25 26  1  0
 25 23  2  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 20  2  0
 18 16  1  0
 16 17  2  0
 16 13  1  0
 13 14  2  0
 14 15  1  0
 14  8  1  0
 13 12  1  0
 20 19  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
 10 42  1  0
 11 43  1  0
 26 47  1  0
 22 46  1  0
 20 45  1  0
 15 44  1  0
M  END


  Mrv1652309102217342D          

 28 30  0  0  0  0            999 V2000
   -2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 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  1  0  0  0  0
 23 25  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0302184

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC(O)C1=C(O)C=C2C(=O)C3=C(C(O)=C(Cl)C(O)=C3)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClO7/c1-2-3-4-5-10(22)15-11(23)6-8-13(19(15)27)18(26)14-9(17(8)25)7-12(24)16(21)20(14)28/h6-7,10,22-24,27-28H,2-5H2,1H3

> <INCHI_KEY>
HNRVQTSTGMYTJQ-UHFFFAOYSA-N

> <FORMULA>
C20H19ClO7

> <MOLECULAR_WEIGHT>
406.82

> <EXACT_MASS>
406.0819307

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3581154714909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)-9,10-dihydroanthracene-9,10-dione

> <JCHEM_LOGP>
5.113943111666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.298049380013196

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.97171395410621

> <JCHEM_PKA_STRONGEST_BASIC>
-3.325365470220052

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
103.44109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione

> <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  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334 -13.090   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668 -13.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0      12.003 -11.550   0.000  0.00  0.00          Cl+0
HETATM   25  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   27                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13    8   15                                                  
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   25                                                  
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   18   26                                                  
CONECT   26   25                                                            
CONECT   27   19   12   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉ClO₇

Average Mass

406.8200 Da

Monoisotopic Mass

406.08193 Da

IUPAC Name

2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)-9,10-dihydroanthracene-9,10-dione

Traditional Name

2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CCCCCC(O)C1=C(O)C=C2C(=O)C3=C(C(O)=C(Cl)C(O)=C3)C(=O)C2=C1O

InChI Identifier

InChI=1S/C20H19ClO7/c1-2-3-4-5-10(22)15-11(23)6-8-13(19(15)27)18(26)14-9(17(8)25)7-12(24)16(21)20(14)28/h6-7,10,22-24,27-28H,2-5H2,1H3

InChI Key

HNRVQTSTGMYTJQ-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
Aryl chloride
Aryl halide
Vinylogous acid
Secondary alcohol
Ketone
Polyol
Aromatic alcohol
Organooxygen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.11	ChemAxon
pKa (Strongest Acidic)	5.97	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	135.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.44 m³·mol⁻¹	ChemAxon
Polarizability	40.36 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

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

72680651

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione (NP0302184)

MOL for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

3D MOL for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

3D SDF for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

3D-SDF for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

PDB for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

3D PDB for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

SMILES for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

INCHI for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

Structure for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)

3D Structure for NP0302184 (2-chloro-1,3,6,8-tetrahydroxy-7-(1-hydroxyhexyl)anthracene-9,10-dione)