NP-MRD: Showing NP-Card for 5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate (NP0251801)

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Record Information

Version

2.0

Created at

2022-09-07 15:06:16 UTC

Updated at

2022-09-07 15:06:16 UTC

NP-MRD ID

NP0251801

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate

Description

5-(3,4-Dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate 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. 5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate is found in Thelephora terrestris. Based on a literature review very few articles have been published on 5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]Trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217062D          

 53 59  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 53  1  0  0  0  0
M  END

     RDKit          3D

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 20 65  1  0
 21 66  1  0
  6 58  1  0
  8 59  1  0
M  END


  Mrv1652309072217062D          

 53 59  0  0  0  0            999 V2000
    4.2575    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7566   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636   -1.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0537   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4127   -3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578   -4.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988   -3.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -0.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    1.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1347    2.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    2.5948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867    3.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    4.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288    5.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781    5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    4.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    1.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    1.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    4.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7072    3.4525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4522    2.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    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
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 11 22  2  0  0  0  0
 22 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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 31 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 47 52  1  0  0  0  0
 42 53  1  0  0  0  0
 10 53  2  0  0  0  0
  4 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251801

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC2=C(OC3=C2C(OC(=O)CC2=CC=CC=C2)=C(OC(=O)CC2=CC=CC=C2)C(C2=CC=C(O)C(O)=C2)=C3OC(=O)CC2=CC=CC=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C43H32O10/c1-25-19-30-34(24-32(25)45)50-42-39(30)43(53-37(49)22-28-15-9-4-10-16-28)41(52-36(48)21-27-13-7-3-8-14-27)38(29-17-18-31(44)33(46)23-29)40(42)51-35(47)20-26-11-5-2-6-12-26/h2-19,23-24,44-46H,20-22H2,1H3

> <INCHI_KEY>
NHIQOHOWOOWAHK-UHFFFAOYSA-N

> <FORMULA>
C43H32O10

> <MOLECULAR_WEIGHT>
708.719

> <EXACT_MASS>
708.19954723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
74.92028079935795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate

> <JCHEM_LOGP>
8.726000265333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.685083590092061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.7874558336184

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9690532267515413

> <JCHEM_POLAR_SURFACE_AREA>
152.73

> <JCHEM_REFRACTIVITY>
194.90979999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl phenylacetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       7.947   3.059   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.917   1.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.410   2.235   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.380   1.090   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.856  -0.374   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.362  -0.695   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.393   0.450   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.899   0.130   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       3.610  -1.280   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.364  -0.374   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.858  -0.695   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.382  -2.159   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.412  -3.304   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.919  -2.984   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.936  -4.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.967  -5.913   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.473  -5.593   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.504  -6.737   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.028  -8.202   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.522  -8.522   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.491  -7.377   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.173   0.450   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.679   0.130   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.155  -1.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.661  -1.655   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.692  -0.511   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.198  -0.831   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.216   0.954   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.246   2.098   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.709   1.274   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.303   1.914   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.727   3.059   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.251   4.524   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.255   4.844   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.282   5.668   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.806   7.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.836   8.277   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.361   9.742   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.146  10.062   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.176   8.917   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.700   7.453   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.810   2.235   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.285   3.699   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.792   4.019   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.822   2.875   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.268   5.484   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.774   5.804   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.250   7.269   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.756   7.589   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.787   6.445   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.311   4.980   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.804   4.660   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.840   1.090   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11   53                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   11   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   23                                                       
CONECT   31   22   32   42                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
CONECT   42   31   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   47                                                       
CONECT   53   42   10    4                                                  
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Value	Source
5-(3,4-Dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0,]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetic acid	Generator

Chemical Formula

C₄₃H₃₂O₁₀

Average Mass

708.7190 Da

Monoisotopic Mass

708.19955 Da

IUPAC Name

5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate

Traditional Name

5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl phenylacetate

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(OC3=C2C(OC(=O)CC2=CC=CC=C2)=C(OC(=O)CC2=CC=CC=C2)C(C2=CC=C(O)C(O)=C2)=C3OC(=O)CC2=CC=CC=C2)C=C1O

InChI Identifier

InChI=1S/C43H32O10/c1-25-19-30-34(24-32(25)45)50-42-39(30)43(53-37(49)22-28-15-9-4-10-16-28)41(52-36(48)21-27-13-7-3-8-14-27)38(29-17-18-31(44)33(46)23-29)40(42)51-35(47)20-26-11-5-2-6-12-26/h2-19,23-24,44-46H,20-22H2,1H3

InChI Key

NHIQOHOWOOWAHK-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
Thelephora terrestris	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Tricarboxylic acid or derivatives
Catechol
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Heteroaromatic compound
Furan
Carboxylic acid ester
Oxacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic oxide
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	8.73	ChemAxon
pKa (Strongest Acidic)	8.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.73 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	194.91 m³·mol⁻¹	ChemAxon
Polarizability	74.92 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

162858216

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate (NP0251801)

MOL for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

3D MOL for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

3D SDF for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

3D-SDF for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

PDB for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

3D PDB for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

SMILES for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

INCHI for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

Structure for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)

3D Structure for NP0251801 (5-(3,4-dihydroxyphenyl)-11-hydroxy-12-methyl-3,4-bis[(2-phenylacetyl)oxy]-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl 2-phenylacetate)