NP-MRD: Showing NP-Card for 4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate (NP0209699)

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Record Information

Version

2.0

Created at

2022-09-05 07:12:41 UTC

Updated at

2022-09-05 07:12:41 UTC

NP-MRD ID

NP0209699

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate

Description

4,5,7-Trihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl benzoate 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. 4,5,7-Trihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511402D          

 29 32  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    2.1434   -5.3625    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   -6.6000    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   -5.3625    0.0000 C   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  1  0  0  0  0
  4  6  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
 24 29  1  0  0  0  0
M  END

     RDKit          3D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.9449    3.4822    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5870    2.8524    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    3.6088    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087    3.0362    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    3.7855   -0.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    1.6697    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085    0.8861    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    1.4841    0.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    0.6755    0.5908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    0.1930   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8082    0.5125   -1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3844   -0.6645   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -1.1486   -1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1709   -1.9654   -1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5841   -2.2868    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148   -1.8099    1.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8145   -0.9980    0.9216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -0.5686    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040   -1.2811    0.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -1.1795    0.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3116   -2.5568    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -3.1315    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -4.5273    0.3740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -2.3978    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582   -0.9916    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234   -0.2954   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.4237    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.0149    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    1.7795   -0.1166 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    3.1388    1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    3.2707   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198    4.5809    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    4.6859    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451    4.7918   -0.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.9296   -2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7090   -2.3494   -2.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4587   -2.9321    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -2.0867    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -0.6174    1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4078   -3.1275    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7282   -4.9662    1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -2.8571    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0367    0.6443   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6 28  1  0
 28 29  2  0
 28 27  1  0
 27 25  2  0
 25 26  1  0
 25 24  1  0
 24 22  2  0
 22 23  1  0
 22 21  1  0
 21 20  2  0
 20 18  1  0
 18 19  2  0
 18  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  8  2  1  0
 17 12  1  0
  7  6  1  0
 20 27  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  5 34  1  0
 26 43  1  0
 24 42  1  0
 23 41  1  0
 21 40  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
M  END


  Mrv1533004251511402D          

 29 32  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    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
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    3.5724   -2.8875    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   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
    2.1434   -5.3625    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   -6.6000    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   -5.3625    0.0000 C   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  1  0  0  0  0
  4  6  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 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
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0209699

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O7/c1-10-7-14(24)17-18(21(10)29-22(28)11-5-3-2-4-6-11)19(26)13-8-12(23)9-15(25)16(13)20(17)27/h2-9,23-25H,1H3

> <INCHI_KEY>
PRIRJQXOMUVDQT-UHFFFAOYSA-N

> <FORMULA>
C22H14O7

> <MOLECULAR_WEIGHT>
390.347

> <EXACT_MASS>
390.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
38.844495766198555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5,7-trihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl benzoate

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
5.482866911666666

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.344017112540527

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.280284469705449

> <JCHEM_PKA_STRONGEST_BASIC>
-5.360208193011963

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000002

> <JCHEM_REFRACTIVITY>
103.93780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    9   17                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17    6   20                                                  
CONECT   20   19    2   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
4,5,7-Trihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl benzoic acid	Generator

Chemical Formula

C₂₂H₁₄O₇

Average Mass

390.3470 Da

Monoisotopic Mass

390.07395 Da

IUPAC Name

4,5,7-trihydroxy-2-methyl-9,10-dioxo-9,10-dihydroanthracen-1-yl benzoate

Traditional Name

4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C3=C(O)C=C(O)C=C3C(=O)C2=C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H14O7/c1-10-7-14(24)17-18(21(10)29-22(28)11-5-3-2-4-6-11)19(26)13-8-12(23)9-15(25)16(13)20(17)27/h2-9,23-25H,1H3

InChI Key

PRIRJQXOMUVDQT-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
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Aryl ketone
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Ketone
Polyol
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	3.73	ALOGPS
logP	5.48	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.28	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	121.13 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.94 m³·mol⁻¹	ChemAxon
Polarizability	38.84 Å³	ChemAxon
Number of Rings	4	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

10572456

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate (NP0209699)

MOL for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

3D MOL for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

3D SDF for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

3D-SDF for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

PDB for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

3D PDB for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

SMILES for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

INCHI for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

Structure for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)

3D Structure for NP0209699 (4,5,7-trihydroxy-2-methyl-9,10-dioxoanthracen-1-yl benzoate)