NP-MRD: Showing NP-Card for Thelephantin M (NP0005287)

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Record Information

Version

2.0

Created at

2020-12-09 02:34:14 UTC

Updated at

2021-07-15 16:51:34 UTC

NP-MRD ID

NP0005287

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thelephantin M

Provided By

NPAtlas

Description

Thelephantin M is found in Hydnellum caeruleum. Based on a literature review very few articles have been published on 3-(benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2,4,6,10,12-hexaen-6-yl benzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121113D          

 61 66  0  0  0  0            999 V2000
    3.5709   -1.4687   -0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.2769   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242121113D          

 61 66  0  0  0  0            999 V2000
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   -1.2807   -0.2189    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.2846    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    1.6193    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    2.1635    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582    1.3752    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    0.0448    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.5234    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.0335   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -2.0112   -4.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.1145   -6.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.2394   -4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    2.2676   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7710    1.6527   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5295    3.2068    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.7850    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -0.6074    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -1.5501   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  7  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
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 15 16  1  0  0  0  0
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  2 36  1  0  0  0  0
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 35 28  1  0  0  0  0
 41 36  1  0  0  0  0
 12  6  1  0  0  0  0
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  7 42  1  0  0  0  0
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 37 57  1  0  0  0  0
 38 58  1  0  0  0  0
 39 59  1  0  0  0  0
 40 60  1  0  0  0  0
 41 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005287

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(O[H])C(OC(=O)C2=C([H])C([H])=C([H])C([H])=C2[H])=C2C3=C([H])C(O[H])=C(O[H])C([H])=C3OC2=C1OC(=O)C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H20O9/c33-20-13-11-17(12-14-20)25-27(36)28(40-31(37)18-7-3-1-4-8-18)26-21-15-22(34)23(35)16-24(21)39-30(26)29(25)41-32(38)19-9-5-2-6-10-19/h1-16,33-36H

> <INCHI_KEY>
QGMPKFMWYWBGOR-UHFFFAOYSA-N

> <FORMULA>
C32H20O9

> <MOLECULAR_WEIGHT>
548.503

> <EXACT_MASS>
548.110732224

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
57.14989633311265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl benzoate

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
7.557081997666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.261724247827862

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.472357694099733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9619662329205383

> <JCHEM_POLAR_SURFACE_AREA>
146.66

> <JCHEM_REFRACTIVITY>
147.89239999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 66  0  0  0  0  0  0  0  0999 V2000
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    5.1866    1.6193    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    2.1635    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582    1.3752    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    0.0448    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.5234    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.0335   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -2.0112   -4.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.1145   -6.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.2394   -4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    2.2676   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.6457   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    1.6527   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2012    1.0842   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2752    2.1980    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295    3.2068    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0546   -1.5501   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  2  0
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 13 15  1  0
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 17 18  2  0
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 15 25  2  0
 25 26  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  1  0
 30 32  2  0
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 34 35  2  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 26  4  2  0
 35 28  1  0
 41 36  1  0
 12  6  1  0
 24 19  1  0
 35 25  1  0
  7 42  1  0
  8 43  1  0
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 37 57  1  0
 38 58  1  0
 39 59  1  0
 40 60  1  0
 41 61  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       3.571  -1.469  -0.412  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.753  -0.277  -0.045  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.657   0.503   0.135  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.337   0.219  -0.020  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.727   0.037  -1.236  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.522   0.130  -2.450  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.834  -1.066  -3.093  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.597  -1.093  -4.231  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.058   0.132  -4.733  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.822   0.065  -5.881  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.743   1.303  -4.090  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.968   1.321  -2.936  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.625  -0.250  -1.318  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.280  -0.440  -2.519  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.363  -0.353  -0.161  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.708  -0.640  -0.163  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.738   0.185  -0.530  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.438   1.338  -0.921  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.146  -0.206  -0.491  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.109   0.691  -0.934  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.450   0.392  -0.903  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.883  -0.830  -0.421  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.952  -1.759   0.033  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.614  -1.408  -0.021  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.751  -0.169   1.058  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.597   0.118   1.169  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.891   0.239   2.433  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.196   0.047   3.170  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.434   0.064   4.524  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.715  -0.178   5.041  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.869  -0.144   6.411  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.781  -0.440   4.220  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.047  -0.677   4.739  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.534  -0.455   2.857  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.281  -0.219   2.339  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.079   0.285   0.193  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.187   1.619   0.555  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.446   2.163   0.801  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.558   1.375   0.682  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.438   0.045   0.320  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.190  -0.523   0.068  0.00  0.00           C+0
HETATM   42  H   UNK     0       1.484  -2.034  -2.715  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.853  -2.011  -4.747  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.377   0.115  -6.765  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.105   2.239  -4.487  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.738   2.268  -2.446  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.264  -0.646  -2.561  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.771   1.653  -1.313  0.00  0.00           H+0
HETATM   49  H   UNK     0      -8.201   1.084  -1.247  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.921  -1.135  -0.366  0.00  0.00           H+0
HETATM   51  H   UNK     0      -7.283  -2.732   0.419  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.891  -2.143   0.339  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.365   0.266   5.216  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.701  -0.290   6.925  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.264  -0.674   5.708  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.392  -0.668   2.205  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.275   2.198   0.631  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.529   3.207   1.084  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.547   1.785   0.870  0.00  0.00           H+0
HETATM   60  H   UNK     0       8.299  -0.607   0.220  0.00  0.00           H+0
HETATM   61  H   UNK     0       6.055  -1.550  -0.213  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   26                                                  
CONECT    5    4    6   13                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8   42                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   44                                                       
CONECT   11    9   12   45                                                  
CONECT   12   11    6   46                                                  
CONECT   13    5   14   15                                                  
CONECT   14   13   47                                                       
CONECT   15   13   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22   49                                                  
CONECT   22   21   23   50                                                  
CONECT   23   22   24   51                                                  
CONECT   24   23   19   52                                                  
CONECT   25   15   26   35                                                  
CONECT   26   25   27    4                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   35                                                  
CONECT   29   28   30   53                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   54                                                       
CONECT   32   30   33   34                                                  
CONECT   33   32   55                                                       
CONECT   34   32   35   56                                                  
CONECT   35   34   28   25                                                  
CONECT   36    2   37   41                                                  
CONECT   37   36   38   57                                                  
CONECT   38   37   39   58                                                  
CONECT   39   38   40   59                                                  
CONECT   40   39   41   60                                                  
CONECT   41   40   36   61                                                  
CONECT   42    7                                                            
CONECT   43    8                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   29                                                            
CONECT   54   31                                                            
CONECT   55   33                                                            
CONECT   56   34                                                            
CONECT   57   37                                                            
CONECT   58   38                                                            
CONECT   59   39                                                            
CONECT   60   40                                                            
CONECT   61   41                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  132    0
END

RDKit          3D

61 66  0  0  0  0  0  0  0  0999 V2000
    3.5709   -1.4687   -0.4120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.2769   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568    0.5034    0.1354 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    0.2186   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271    0.0365   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224    0.1300   -2.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -1.0656   -3.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.0930   -4.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582    0.1322   -4.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.0648   -5.8809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.3033   -4.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9678    1.3205   -2.9360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -0.2499   -1.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804   -0.4402   -2.5186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3634   -0.3529   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7079   -0.6397   -0.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7377    0.1848   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378    1.3381   -0.9207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -0.2064   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1090    0.6914   -0.9337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4505    0.3922   -0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8828   -0.8303   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9521   -1.7591    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144   -1.4079   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -0.1691    1.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5966    0.1178    1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    0.2389    2.4327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    0.0474    3.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.0640    4.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -0.1776    5.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8694   -0.1436    6.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7815   -0.4399    4.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0468   -0.6770    4.7387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5341   -0.4551    2.8571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2807   -0.2189    2.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0794    0.2846    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    1.6193    0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4463    2.1635    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5582    1.3752    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    0.0448    0.3201 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900   -0.5234    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -2.0335   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8525   -2.0112   -4.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.1145   -6.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1052    2.2394   -4.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    2.2676   -2.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2638   -0.6457   -2.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710    1.6527   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2012    1.0842   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9206   -1.1352   -0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2830   -2.7319    0.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909   -2.1434    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3646    0.2655    5.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008   -0.2897    6.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638   -0.6742    5.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3917   -0.6675    2.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2752    2.1980    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5295    3.2068    1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    1.7850    0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989   -0.6074    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0546   -1.5501   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
  5 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 15 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  2  0
  2 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 26  4  2  0
 35 28  1  0
 41 36  1  0
 12  6  1  0
 24 19  1  0
 35 25  1  0
  7 42  1  0
  8 43  1  0
 10 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 20 48  1  0
 21 49  1  0
 22 50  1  0
 23 51  1  0
 24 52  1  0
 29 53  1  0
 31 54  1  0
 33 55  1  0
 34 56  1  0
 37 57  1  0
 38 58  1  0
 39 59  1  0
 40 60  1  0
 41 61  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-(Benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0,]trideca-1(9),2,4,6,10,12-hexaen-6-yl benzoic acid	Generator
3-(Benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2,4,6,10,12-hexaen-6-yl benzoic acid	Generator

Chemical Formula

C₃₂H₂₀O₉

Average Mass

548.5030 Da

Monoisotopic Mass

548.11073 Da

IUPAC Name

6-(benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl benzoate

Traditional Name

6-(benzoyloxy)-4,11,12-trihydroxy-5-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-3-yl benzoate

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1=C(O)C(OC(=O)C2=CC=CC=C2)=C2C(OC3=CC(O)=C(O)C=C23)=C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H20O9/c33-20-13-11-17(12-14-20)25-27(36)28(40-31(37)18-7-3-1-4-8-18)26-21-15-22(34)23(35)16-24(21)39-30(26)29(25)41-32(38)19-9-5-2-6-10-19/h1-16,33-36H

InChI Key

QGMPKFMWYWBGOR-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	NPAtlas	15110701

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Phenylbenzofurans

Direct Parent

Phenylbenzofurans

Alternative Parents

Substituents

Phenylbenzofuran
Dibenzofuran
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Polyol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	5.58	ALOGPS
logP	7.56	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	8.47	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	146.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	147.89 m³·mol⁻¹	ChemAxon
Polarizability	57.15 Å³	ChemAxon
Number of Rings	6	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

NPAtlas ID

NPA006092

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10187826

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21577385

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Thelephantin M (NP0005287)

MOL for NP0005287 (Thelephantin M)

3D MOL for NP0005287 (Thelephantin M)

3D SDF for NP0005287 (Thelephantin M)

3D-SDF for NP0005287 (Thelephantin M)

PDB for NP0005287 (Thelephantin M)

3D PDB for NP0005287 (Thelephantin M)

SMILES for NP0005287 (Thelephantin M)

INCHI for NP0005287 (Thelephantin M)

Structure for NP0005287 (Thelephantin M)

3D Structure for NP0005287 (Thelephantin M)