NP-MRD: Showing NP-Card for thelephantin A (NP0030609)

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Record Information

Version

2.0

Created at

2021-06-19 21:55:14 UTC

Updated at

2021-06-29 23:58:42 UTC

NP-MRD ID

NP0030609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

thelephantin A

Provided By

JEOL Database JEOL Logo

Description

thelephantin A is found in Thelephora aurantiotincta. thelephantin A was first documented in 2003 (Quang, D. N., et al.). Based on a literature review very few articles have been published on 6-(butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123553D          

 62 65  0  0  0  0            999 V2000
    6.5152    2.9494   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.5815   -0.1024 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123553D          

 62 65  0  0  0  0            999 V2000
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    1.2236    1.5219   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    2.4989   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    3.7975   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    4.7214   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    4.3519   -4.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    5.2863   -4.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    3.0711   -4.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.1473   -3.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    2.8335   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    3.9894   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.3069   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    1.5406    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    3.2060    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    3.8099    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    2.6889    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2741   -3.2380   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -4.7381   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890   -3.7463   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -1.6890   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1224    1.3356   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    4.0974   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    5.7266   -3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    4.8938   -5.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    2.7738   -4.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    1.1470   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0  0  0  0
 29 18  2  0  0  0  0
 20 21  2  0  0  0  0
  7  6  1  0  0  0  0
 22 23  2  0  0  0  0
  7 31  2  0  0  0  0
 23 24  1  0  0  0  0
  6  4  1  0  0  0  0
 24 25  2  0  0  0  0
 18 10  1  0  0  0  0
 25 27  1  0  0  0  0
  4  3  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 10  8  2  0  0  0  0
 11 12  2  0  0  0  0
  4  5  2  0  0  0  0
 12 13  1  0  0  0  0
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  2  1  1  0  0  0  0
 32 33  2  0  0  0  0
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 34 35  2  0  0  0  0
 31 32  1  0  0  0  0
 35 37  1  0  0  0  0
 18 19  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 14 15  1  0  0  0  0
 19 20  1  0  0  0  0
 25 26  1  0  0  0  0
  8  9  1  0  0  0  0
 35 36  1  0  0  0  0
  9 46  1  0  0  0  0
  3 44  1  0  0  0  0
  3 45  1  0  0  0  0
  2 42  1  0  0  0  0
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  1 39  1  0  0  0  0
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 30 57  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 27 55  1  0  0  0  0
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 33 58  1  0  0  0  0
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 38 62  1  0  0  0  0
 15 49  1  0  0  0  0
 26 54  1  0  0  0  0
 36 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0030609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC1=C(O[H])C(C2=C([H])C([H])=C(O[H])C([H])=C2[H])=C(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C1C1=C([H])C([H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H24O9/c1-2-3-22(33)37-27-23(16-4-10-19(30)11-5-16)26(35)28(38-29(36)18-8-14-21(32)15-9-18)24(25(27)34)17-6-12-20(31)13-7-17/h4-15,30-32,34-35H,2-3H2,1H3

> <INCHI_KEY>
CNDDIRNNJHDZCC-UHFFFAOYSA-N

> <FORMULA>
C29H24O9

> <MOLECULAR_WEIGHT>
516.502

> <EXACT_MASS>
516.142032353

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
53.347111144441506

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate

> <ALOGPS_LOGP>
4.85

> <JCHEM_LOGP>
7.463670830666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.184490540718038

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.362908929697806

> <JCHEM_PKA_STRONGEST_BASIC>
-4.43706362075076

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
138.39809999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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    1.6954    2.4989   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    3.7975   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    4.7214   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    4.3519   -4.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    5.2863   -4.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    3.0711   -4.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.1473   -3.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    2.8335   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2564    3.2060    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    3.8099    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    2.6889    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.1647    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.8742    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -4.5227    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.8437    5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.7562    4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.1085    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -3.2380   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -4.7381   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890   -3.7463   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -1.6890   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1224    1.3356   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    4.0974   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    5.7266   -3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    4.8938   -5.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    2.7738   -4.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    1.1470   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0
 29 18  2  0
 20 21  2  0
  7  6  1  0
 22 23  2  0
  7 31  2  0
 23 24  1  0
  6  4  1  0
 24 25  2  0
 18 10  1  0
 25 27  1  0
  4  3  1  0
 27 28  2  0
 28 22  1  0
 10  8  2  0
 11 12  2  0
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  8  7  1  0
 13 14  2  0
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 16 17  2  0
 17 11  1  0
  2  1  1  0
 32 33  2  0
 31 29  1  0
 33 34  1  0
 29 30  1  0
 34 35  2  0
 31 32  1  0
 35 37  1  0
 18 19  1  0
 37 38  2  0
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 14 15  1  0
 19 20  1  0
 25 26  1  0
  8  9  1  0
 35 36  1  0
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  3 44  1  0
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 27 55  1  0
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 33 58  1  0
 34 59  1  0
 37 61  1  0
 38 62  1  0
 15 49  1  0
 26 54  1  0
 36 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       6.515   2.949  -1.580  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.516   2.582  -0.102  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.155   2.796   0.557  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.113   1.797   0.103  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.352   0.720  -0.429  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.858   2.316   0.400  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.823   1.431   0.061  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.393   0.513   1.033  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.040   0.530   2.246  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.346  -0.378   0.759  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.114  -1.367   1.744  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.511  -2.619   1.845  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.079  -3.554   2.787  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.980  -3.242   3.631  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.371  -4.185   4.534  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.616  -2.008   3.551  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.181  -1.073   2.609  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.257  -0.284  -0.509  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.292  -1.171  -0.845  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.540  -0.632  -0.605  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.795   0.451  -0.096  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.593  -1.590  -1.041  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.299  -2.881  -1.504  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.332  -3.738  -1.893  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.652  -3.308  -1.819  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.625  -4.179  -2.211  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.964  -2.032  -1.361  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.932  -1.174  -0.971  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.174   0.633  -1.483  0.00  0.00           C+0
HETATM   30  O   UNK     0      -0.471   0.616  -2.696  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.224   1.522  -1.210  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.695   2.499  -2.200  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.166   3.797  -2.234  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.615   4.721  -3.180  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.594   4.352  -4.094  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.004   5.286  -4.997  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.134   3.071  -4.080  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.683   2.147  -3.135  0.00  0.00           C+0
HETATM   39  H   UNK     0       7.521   2.833  -1.996  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.206   3.989  -1.726  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.840   2.307  -2.152  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.839   1.541   0.013  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.256   3.206   0.411  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.800   3.810   0.340  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.255   2.689   1.643  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.664  -0.165   2.814  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.338  -2.874   1.184  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.565  -4.523   2.859  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.133  -3.844   5.030  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.446  -1.756   4.203  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.684  -0.109   2.543  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.274  -3.238  -1.567  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.106  -4.738  -2.252  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.489  -3.746  -2.117  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.992  -1.689  -1.301  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.176  -0.175  -0.613  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.122   1.336  -3.250  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.402   4.097  -1.519  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.203   5.727  -3.201  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.690   4.894  -5.562  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.903   2.774  -4.787  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.115   1.147  -3.118  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    3    1   42   43                                             
CONECT    3    4    2   44   45                                             
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4                                                       
CONECT    7    6   31    8                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   46                                                       
CONECT   10   18    8   11                                                  
CONECT   11   12   10   17                                                  
CONECT   12   11   13   47                                                  
CONECT   13   12   14   48                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14   49                                                       
CONECT   16   14   17   50                                                  
CONECT   17   16   11   51                                                  
CONECT   18   29   10   19                                                  
CONECT   19   18   20                                                       
CONECT   20   22   21   19                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   52                                                  
CONECT   24   23   25   53                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   54                                                       
CONECT   27   25   28   55                                                  
CONECT   28   27   22   56                                                  
CONECT   29   18   31   30                                                  
CONECT   30   29   57                                                       
CONECT   31    7   29   32                                                  
CONECT   32   33   31   38                                                  
CONECT   33   32   34   58                                                  
CONECT   34   33   35   59                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   60                                                       
CONECT   37   35   38   61                                                  
CONECT   38   37   32   62                                                  
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    2                                                            
CONECT   43    2                                                            
CONECT   44    3                                                            
CONECT   45    3                                                            
CONECT   46    9                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   26                                                            
CONECT   55   27                                                            
CONECT   56   28                                                            
CONECT   57   30                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   36                                                            
CONECT   61   37                                                            
CONECT   62   38                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
    6.5152    2.9494   -1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5156    2.5815   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1550    2.7959    0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1129    1.7971    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523    0.7196   -0.4286 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3319   -3.7376   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -3.3080   -1.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6245   -4.1792   -2.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9637   -2.0323   -1.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -1.1739   -0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    0.6327   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4705    0.6158   -2.6961 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    1.5219   -1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6954    2.4989   -2.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    3.7975   -2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    4.7214   -3.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    4.3519   -4.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    5.2863   -4.9971 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342    3.0711   -4.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830    2.1473   -3.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    2.8335   -1.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2064    3.9894   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401    2.3069   -2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    1.5406    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564    3.2060    0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    3.8099    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551    2.6889    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6638   -0.1647    2.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379   -2.8742    1.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -4.5227    2.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328   -3.8437    5.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.7562    4.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.1085    2.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2741   -3.2380   -1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -4.7381   -2.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4890   -3.7463   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9917   -1.6890   -1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1756   -0.1750   -0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    1.3356   -3.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    4.0974   -1.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    5.7266   -3.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6903    4.8938   -5.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9031    2.7738   -4.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1155    1.1470   -3.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 22  1  0
 29 18  2  0
 20 21  2  0
  7  6  1  0
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  7 31  2  0
 23 24  1  0
  6  4  1  0
 24 25  2  0
 18 10  1  0
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 27 28  2  0
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  8  7  1  0
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  2  1  1  0
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  8  9  1  0
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  9 46  1  0
  3 44  1  0
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  2 42  1  0
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  1 39  1  0
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 26 54  1  0
 36 60  1  0
M  END

View in JSmol

Synonyms

Value	Source
6-(Butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₉H₂₄O₉

Average Mass

516.5020 Da

Monoisotopic Mass

516.14203 Da

IUPAC Name

6-(butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate

Traditional Name

6-(butanoyloxy)-2,4',5-trihydroxy-4-(4-hydroxyphenyl)-[1,1'-biphenyl]-3-yl 4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C(=O)OC1=C(O[H])C(C2=C([H])C([H])=C(O[H])C([H])=C2[H])=C(OC(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C1C1=C([H])C([H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C29H24O9/c1-2-3-22(33)37-27-23(16-4-10-19(30)11-5-16)26(35)28(38-29(36)18-8-14-21(32)15-9-18)24(25(27)34)17-6-12-20(31)13-7-17/h4-15,30-32,34-35H,2-3H2,1H3

InChI Key

CNDDIRNNJHDZCC-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thelephora aurantiotincta	JEOL database	Quang, D. N., et al, Phytochemistry 62, 109 (2003)

Chemical Taxonomy

Description

This compound 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
P-hydroxybenzoic acid ester
Benzoate ester
Phenol ester
Benzoic acid or derivatives
Phenoxy compound
Hydroquinone
Benzoyl
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
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	4.85	ALOGPS
logP	7.46	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	138.4 m³·mol⁻¹	ChemAxon
Polarizability	53.35 Å³	ChemAxon
Number of Rings	4	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

C00032342

Chemspider ID

4479544

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321927

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Quang, D. N., et al. (2003). Quang, D. N., et al, Phytochemistry 62, 109 (2003). Phytochem..

Showing NP-Card for thelephantin A (NP0030609)

MOL for NP0030609 (thelephantin A)

3D MOL for NP0030609 (thelephantin A)

3D SDF for NP0030609 (thelephantin A)

3D-SDF for NP0030609 (thelephantin A)

PDB for NP0030609 (thelephantin A)

3D PDB for NP0030609 (thelephantin A)

SMILES for NP0030609 (thelephantin A)

INCHI for NP0030609 (thelephantin A)

Structure for NP0030609 (thelephantin A)

3D Structure for NP0030609 (thelephantin A)