NP-MRD: Showing NP-Card for 3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate (NP0141644)

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Record Information

Version

2.0

Created at

2022-09-01 20:00:45 UTC

Updated at

2022-09-01 20:00:45 UTC

NP-MRD ID

NP0141644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate

Description

6-Acetoxy-7-acetyl-1-hydroxy-3-methoxyanthraquinone belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 6-Acetoxy-7-acetyl-1-hydroxy-3-methoxyanthraquinone is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507352D          

 26 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END

     RDKit          3D

 40 42  0  0  0  0  0  0  0  0999 V2000
    6.9189    1.2875   -0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6644    1.8915   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    1.0748   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600   -0.2745   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051   -1.0814   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994   -2.4314    0.0824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2604   -0.4972   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1856    0.8826   -0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963    1.6948   -0.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558    1.4817   -0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7804    2.7264   -0.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    0.6628   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.2260   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    0.4807   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0386    1.0526   -0.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270    1.4472    0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936    2.0630    0.8073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.2839    1.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -0.8916   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8954   -1.6801   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7929   -3.1470    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0110   -1.1427   -0.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4345   -1.4846   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960   -0.7099   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0565   -1.3106   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0751   -2.5691    0.0704 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1096    0.8337    0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7433    1.9759   -0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    0.4314   -0.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -0.7671   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -3.1983    0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2533    2.7633   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6730    2.3017   -0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874    2.9309    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3310    2.5239    1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8386    1.3455    0.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4576   -3.5263   -0.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0292   -3.4747    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7592   -3.6268    0.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3667   -2.5484    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7 25  1  0
 25 26  2  0
 25 24  1  0
 24 23  2  0
 23 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  2  0
 19 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 14 13  1  0
 13 12  2  0
 12 10  1  0
 10 11  2  0
 10  8  1  0
  8  9  2  0
  9  3  1  0
  8  7  1  0
 12 24  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  6 31  1  0
 23 40  1  0
 21 37  1  0
 21 38  1  0
 21 39  1  0
 17 34  1  0
 17 35  1  0
 17 36  1  0
 13 33  1  0
  9 32  1  0
M  END


  Mrv1533004171507352D          

 26 28  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 O   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
    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  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  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  2  0  0  0  0
  3 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=CC(C(C)=O)=C(OC(C)=O)C=C3C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14O7/c1-8(20)11-6-12-13(7-16(11)26-9(2)21)18(23)14-4-10(25-3)5-15(22)17(14)19(12)24/h4-7,22H,1-3H3

> <INCHI_KEY>
KBTUKTJYCIFJMG-UHFFFAOYSA-N

> <FORMULA>
C19H14O7

> <MOLECULAR_WEIGHT>
354.314

> <EXACT_MASS>
354.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.096999279861485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-acetyl-5-hydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl acetate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.2723779803333333

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04432821904868

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.747019266106866

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852168993913107

> <JCHEM_POLAR_SURFACE_AREA>
106.97

> <JCHEM_REFRACTIVITY>
91.13029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   26                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   10   23                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    7   26                                                  
CONECT   26   25    3                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₄O₇

Average Mass

354.3140 Da

Monoisotopic Mass

354.07395 Da

IUPAC Name

3-acetyl-5-hydroxy-7-methoxy-9,10-dioxo-9,10-dihydroanthracen-2-yl acetate

Traditional Name

3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=CC(C(C)=O)=C(OC(C)=O)C=C3C(=O)C2=C1

InChI Identifier

InChI=1S/C19H14O7/c1-8(20)11-6-12-13(7-16(11)26-9(2)21)18(23)14-4-10(25-3)5-15(22)17(14)19(12)24/h4-7,22H,1-3H3

InChI Key

KBTUKTJYCIFJMG-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Acetophenone
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	3.08	ALOGPS
logP	2.27	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	91.13 m³·mol⁻¹	ChemAxon
Polarizability	35.1 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

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

129687121

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate (NP0141644)

MOL for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

3D MOL for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

3D SDF for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

3D-SDF for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

PDB for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

3D PDB for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

SMILES for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

INCHI for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

Structure for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)

3D Structure for NP0141644 (3-acetyl-5-hydroxy-7-methoxy-9,10-dioxoanthracen-2-yl acetate)