NP-MRD: Showing NP-Card for 1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid (NP0280194)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-09 05:50:53 UTC

Updated at

2022-09-09 05:50:53 UTC

NP-MRD ID

NP0280194

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

Description

1,7,8-Trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid 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. 1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid is found in Cortinarius cardinalis. Based on a literature review very few articles have been published on 1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207502D          

 25 27  0  0  0  0            999 V2000
    5.7158    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
    4.2868    0.8250    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    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
    4.2868   -0.0000    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
    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
   -0.7145   -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
   -1.4289    0.0000    0.0000 O   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 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
    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
    5.6549    1.1477    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.0033    0.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986   -0.2947    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    0.5292    0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.2051    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270   -0.9812   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2797   -1.8001   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -2.9976   -1.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -1.4647   -0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -2.3497   -0.6408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1639   -1.3636   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -2.2622   -1.3223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -0.5949    0.1518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6041   -0.8526   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477   -2.1525   -0.5733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.1143   -0.3872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567   -0.1868   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7424    0.6884   -0.9183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2309   -1.4997   -1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.5127   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2527    2.5379    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042    1.8095    0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563    0.8403    0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4120    1.0838    0.8098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852    1.9522    1.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.0192    2.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778    1.3930    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0112    1.9954    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587    1.4548    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -3.6484   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5378   -2.1223   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256   -0.9216    1.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0253   -2.8383    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5345   -2.1554   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6741    2.7626   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961    3.4858    0.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0057    2.1890    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    2.8319    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175    0.9367   -1.0589 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  2  0
  6 11  1  0
 11 12  2  0
 11 13  1  0
 13 23  1  0
 23 22  1  0
 22 20  2  0
 20 21  1  0
 20 16  1  0
 16 17  1  0
 17 19  1  0
 17 18  2  0
 16 14  2  0
 14 15  1  0
 23 24  1  0
 24 25  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9  3  1  0
 24  5  1  0
 14 13  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
 13 32  1  1
 23 39  1  6
 22 38  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 19 34  1  0
 15 33  1  0
  8 30  1  0
 10 31  1  0
M  END


  Mrv1652309092207502D          

 25 27  0  0  0  0            999 V2000
    5.7158    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
    4.2868    0.8250    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    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
    4.2868   -0.0000    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
    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
   -0.7145   -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
   -1.4289    0.0000    0.0000 O   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 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
    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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  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
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0280194

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C(=O)C3C(C=C(C)C(C(O)=O)=C3O)C2=O)C(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-5-3-6-10(14(20)9(5)17(23)24)15(21)11-7(12(6)18)4-8(25-2)13(19)16(11)22/h3-4,6,10,19-20,22H,1-2H3,(H,23,24)

> <INCHI_KEY>
CYFUYGCMUSACBF-UHFFFAOYSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.291

> <EXACT_MASS>
346.068867411

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.30362938859963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid

> <JCHEM_LOGP>
0.8170563196666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.263468173321626

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.090317731130296

> <JCHEM_PKA_STRONGEST_BASIC>
-4.921681511126319

> <JCHEM_POLAR_SURFACE_AREA>
141.35999999999999

> <JCHEM_REFRACTIVITY>
86.49369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   24                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   10                                                  
CONECT   10    9                                                            
CONECT   11    6   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   23                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   13   24                                                  
CONECT   24   23    5   25                                                  
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Value	Source
1,7,8-Trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylate	Generator

Chemical Formula

C₁₇H₁₄O₈

Average Mass

346.2910 Da

Monoisotopic Mass

346.06887 Da

IUPAC Name

1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9,9a,10-tetrahydroanthracene-2-carboxylic acid

Traditional Name

1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(=O)C3C(C=C(C)C(C(O)=O)=C3O)C2=O)C(O)=C1O

InChI Identifier

InChI=1S/C17H14O8/c1-5-3-6-10(14(20)9(5)17(23)24)15(21)11-7(12(6)18)4-8(25-2)13(19)16(11)22/h3-4,6,10,19-20,22H,1-2H3,(H,23,24)

InChI Key

CYFUYGCMUSACBF-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
Cortinarius cardinalis	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
Hydroxyanthraquinone
Anthraquinone
9,10-anthraquinone
Tetralin
Aryl alkyl ketone
Aryl ketone
Quinone
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous acid
Ketone
Polyol
Monocarboxylic acid or derivatives
Ether
Enol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.82	ChemAxon
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	86.49 m³·mol⁻¹	ChemAxon
Polarizability	33.3 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

78435035

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587628

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid (NP0280194)

MOL for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

3D MOL for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

3D SDF for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

3D-SDF for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

PDB for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

3D PDB for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

SMILES for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

INCHI for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

Structure for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)

3D Structure for NP0280194 (1,7,8-trihydroxy-6-methoxy-3-methyl-9,10-dioxo-4a,9a-dihydroanthracene-2-carboxylic acid)