NP-MRD: Showing NP-Card for Dihydroaurantiacin dibenzoate (NP0074404)

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Record Information

Version

2.0

Created at

2022-04-28 19:35:02 UTC

Updated at

2022-04-28 19:35:02 UTC

NP-MRD ID

NP0074404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydroaurantiacin dibenzoate

Description

3,5,6-Tris(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl benzoate belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Dihydroaurantiacin dibenzoate is found in Hydnellum caeruleum. 3,5,6-Tris(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171518172D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004171518172D          

 56 62  0  0  0  0            999 V2000
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    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
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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -6.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -7.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -5.3625    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   -5.3625    0.0000 C   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
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6764   -7.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814   -6.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 O   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
   -1.4289   -7.4250    0.0000 O   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
   -2.8579   -6.6000    0.0000 C   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   -5.3625    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
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -9.0750    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 30 40  2  0  0  0  0
  8 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
 29 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  2  0  0  0  0
 50 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0074404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1=C(OC(=O)C2=CC=CC=C2)C(OC(=O)C2=CC=CC=C2)=C(C(OC(=O)C2=CC=CC=C2)=C1OC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H30O10/c47-35-25-21-29(22-26-35)37-39(53-43(49)31-13-5-1-6-14-31)40(54-44(50)32-15-7-2-8-16-32)38(30-23-27-36(48)28-24-30)42(56-46(52)34-19-11-4-12-20-34)41(37)55-45(51)33-17-9-3-10-18-33/h1-28,47-48H

> <INCHI_KEY>
YQXQPFVKAKMKQU-UHFFFAOYSA-N

> <FORMULA>
C46H30O10

> <MOLECULAR_WEIGHT>
742.736

> <EXACT_MASS>
742.183897166

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
76.69732058920708

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,5-tris(benzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl benzoate

> <ALOGPS_LOGP>
7.20

> <JCHEM_LOGP>
11.306307547333335

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.769927981862619

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.165724276593089

> <JCHEM_PKA_STRONGEST_BASIC>
-5.513204164909543

> <JCHEM_POLAR_SURFACE_AREA>
145.66000000000003

> <JCHEM_REFRACTIVITY>
207.5037999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,5-tris(benzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl benzoate

> <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  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.797 -12.782   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.797 -14.322   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -3.129 -13.398   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.205 -11.858   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.000 -16.940   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   40                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19    9   20   29                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23                                                       
CONECT   29   19   30   50                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   34                                                       
CONECT   40   30    8   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
CONECT   50   29   51   56                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55   50                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Value	Source
3,5,6-Tris(benzoyloxy)-4'-hydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-2-yl benzoic acid	Generator

Chemical Formula

C₄₆H₃₀O₁₀

Average Mass

742.7360 Da

Monoisotopic Mass

742.18390 Da

IUPAC Name

2,4,5-tris(benzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl benzoate

Traditional Name

2,4,5-tris(benzoyloxy)-3,6-bis(4-hydroxyphenyl)phenyl benzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(OC(=O)C2=CC=CC=C2)C(OC(=O)C2=CC=CC=C2)=C(C(OC(=O)C2=CC=CC=C2)=C1OC(=O)C1=CC=CC=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C46H30O10/c47-35-25-21-29(22-26-35)37-39(53-43(49)31-13-5-1-6-14-31)40(54-44(50)32-15-7-2-8-16-32)38(30-23-27-36(48)28-24-30)42(56-46(52)34-19-11-4-12-20-34)41(37)55-45(51)33-17-9-3-10-18-33/h1-28,47-48H

InChI Key

YQXQPFVKAKMKQU-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Hydnellum caeruleum	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Para-terphenyl
Terphenyl
Biphenyl
Phenol ester
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Carboxylic acid ester
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	7.2	ALOGPS
logP	11.31	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.66 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	207.5 m³·mol⁻¹	ChemAxon
Polarizability	76.7 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

101735696

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Dihydroaurantiacin dibenzoate (NP0074404)

MOL for NP0074404 (Dihydroaurantiacin dibenzoate)

3D MOL for NP0074404 (Dihydroaurantiacin dibenzoate)

3D SDF for NP0074404 (Dihydroaurantiacin dibenzoate)

3D-SDF for NP0074404 (Dihydroaurantiacin dibenzoate)

PDB for NP0074404 (Dihydroaurantiacin dibenzoate)

3D PDB for NP0074404 (Dihydroaurantiacin dibenzoate)

SMILES for NP0074404 (Dihydroaurantiacin dibenzoate)

INCHI for NP0074404 (Dihydroaurantiacin dibenzoate)

Structure for NP0074404 (Dihydroaurantiacin dibenzoate)

3D Structure for NP0074404 (Dihydroaurantiacin dibenzoate)