NP-MRD: Showing NP-Card for Depsidone 2 (NP0007174)

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Record Information

Version

2.0

Created at

2020-12-09 04:02:25 UTC

Updated at

2021-07-15 16:56:52 UTC

NP-MRD ID

NP0007174

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Depsidone 2

Provided By

NPAtlas

Description

5,13,17-Trihydroxy-12-(hydroxymethyl)-4-(methoxymethyl)-7-methyl-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. Depsidone 2 is found in Usnea articulata. Based on a literature review very few articles have been published on 5,13,17-trihydroxy-12-(hydroxymethyl)-4-(methoxymethyl)-7-methyl-2,10,16-trioxatetracyclo[9.7.0.0³,⁸.0¹⁴,¹⁸]Octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118383D          

 45 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118383D          

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 19 43  1  0  0  0  0
 22 44  1  6  0  0  0
 23 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C2=C(C(=C1[H])C([H])([H])[H])C(=O)OC1=C(O2)C2=C(C(=O)O[C@]2([H])O[H])C(O[H])=C1C([H])([H])O[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O10/c1-6-3-9(21)8(5-26-2)14-10(6)17(23)28-15-7(4-20)13(22)11-12(16(15)27-14)19(25)29-18(11)24/h3,19-22,25H,4-5H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
JGMBHAKLSRALTI-UHFFFAOYSA-N

> <FORMULA>
C19H16O10

> <MOLECULAR_WEIGHT>
404.327

> <EXACT_MASS>
404.074346715

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.41286106270704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(17S)-5,13,17-trihydroxy-12-(hydroxymethyl)-4-(methoxymethyl)-7-methyl-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.816920634333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.555336791458137

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.834215501457897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.263153885407143

> <JCHEM_POLAR_SURFACE_AREA>
151.98

> <JCHEM_REFRACTIVITY>
97.03949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(17S)-5,13,17-trihydroxy-12-(hydroxymethyl)-4-(methoxymethyl)-7-methyl-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
   -3.3079    2.9728   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    1.7607   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.8932   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.3759   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -1.3230   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -1.2138   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -2.3970   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -2.5760    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -3.7591    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -1.5697    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.4629   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.5807   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.5194    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.0599    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0403    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.6161    2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.1450    3.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    0.5243    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.5155    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    1.0664   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    1.0663   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    1.6290   -2.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0070    2.7021   -2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    2.0499   -2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    1.6833   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.8360   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.6848    2.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -1.7515    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -2.8719    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    2.9327   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.8351   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    3.2134    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.7992   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    1.2438   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.5562   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -3.1451   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -4.3825    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -4.4653    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -3.5764    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.2230    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.6590    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    0.8773    3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.8897    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.7889   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    3.1849   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 11  4  1  0
 21 13  1  0
 28 10  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  6
 23 45  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  C   UNK     0      -3.308   2.973  -0.840  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.797   1.761  -0.653  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.575   0.893  -1.768  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.287  -0.376  -0.981  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.289  -1.323  -1.040  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.365  -1.214  -1.877  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.149  -2.397  -0.184  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.100  -2.576   0.689  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.997  -3.759   1.598  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.133  -1.570   0.678  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.225  -0.463  -0.180  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.278   0.581  -0.349  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.093   0.519   0.050  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.499  -0.060   1.261  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.821  -0.040   1.540  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.223  -0.616   2.864  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.534   0.145   3.850  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.766   0.524   0.665  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.056   0.516   1.012  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.357   1.066  -0.517  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.952   1.066  -0.833  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.850   1.629  -2.190  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.007   2.702  -2.332  0.00  0.00           O+0
HETATM   24  O   UNK     0       3.155   2.050  -2.626  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.067   1.683  -1.674  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.339   1.836  -1.746  0.00  0.00           O+0
HETATM   27  O   UNK     0       0.687  -0.685   2.235  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.196  -1.752   1.765  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.157  -2.872   2.313  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.288   2.933  -1.412  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.687   3.835  -1.006  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.775   3.213   0.243  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.355   0.799  -2.466  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.601   1.244  -2.236  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.664  -0.556  -2.510  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.967  -3.145  -0.218  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.898  -4.383   1.263  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.212  -4.465   1.351  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.319  -3.576   2.614  0.00  0.00           H+0
HETATM   40  H   UNK     0       4.295  -0.223   3.055  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.114  -1.659   2.890  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.051   0.877   3.330  0.00  0.00           H+0
HETATM   43  H   UNK     0       5.811   0.890   0.456  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.625   0.789  -2.935  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.317   3.185  -3.147  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   33   34                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   35                                                       
CONECT    7    5    8   36                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   37   38   39                                             
CONECT   10    8   11   28                                                  
CONECT   11   10   12    4                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   27                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17   40   41                                             
CONECT   17   16   42                                                       
CONECT   18   15   19   20                                                  
CONECT   19   18   43                                                       
CONECT   20   18   21   25                                                  
CONECT   21   20   22   13                                                  
CONECT   22   21   23   24   44                                             
CONECT   23   22   45                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26   20                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   29   10                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39    9                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
   -3.3079    2.9728   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7968    1.7607   -0.6529 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.8932   -1.7675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -0.3759   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888   -1.3230   -1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3652   -1.2138   -1.8770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1487   -2.3970   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005   -2.5760    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9970   -3.7591    1.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1326   -1.5697    0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2250   -0.4629   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778    0.5807   -0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.5194    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993   -0.0599    1.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206   -0.0403    1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2229   -0.6161    2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.1450    3.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7659    0.5243    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0563    0.5155    1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    1.0664   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9523    1.0663   -0.8332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    1.6290   -2.1902 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0070    2.7021   -2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1555    2.0499   -2.6260 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670    1.6833   -1.6739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3393    1.8360   -1.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6872   -0.6848    2.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957   -1.7515    1.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1566   -2.8719    2.3128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2878    2.9327   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6874    3.8351   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    3.2134    0.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3550    0.7992   -2.4665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6015    1.2438   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6637   -0.5562   -2.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -3.1451   -0.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -4.3825    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118   -4.4653    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -3.5764    2.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953   -0.2230    3.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143   -1.6590    2.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0509    0.8773    3.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8112    0.8897    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    0.7889   -2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3171    3.1849   -3.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  2  0
 11  4  1  0
 21 13  1  0
 28 10  1  0
 25 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  6 35  1  0
  7 36  1  0
  9 37  1  0
  9 38  1  0
  9 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 22 44  1  6
 23 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₁₆O₁₀

Average Mass

404.3270 Da

Monoisotopic Mass

404.07435 Da

IUPAC Name

(17S)-5,13,17-trihydroxy-12-(hydroxymethyl)-4-(methoxymethyl)-7-methyl-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

Traditional Name

(17S)-5,13,17-trihydroxy-12-(hydroxymethyl)-4-(methoxymethyl)-7-methyl-2,10,16-trioxatetracyclo[9.7.0.0^{3,8}.0^{14,18}]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione

CAS Registry Number

Not Available

SMILES

COCC1=C(O)C=C(C)C2=C1OC1=C(OC2=O)C(CO)=C(O)C2=C1C(O)OC2=O

InChI Identifier

InChI=1S/C19H16O10/c1-6-3-9(21)8(5-26-2)14-10(6)17(23)28-15-7(4-20)13(22)11-12(16(15)27-14)19(25)29-18(11)24/h3,19-22,25H,4-5H2,1-2H3

InChI Key

JGMBHAKLSRALTI-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
Usnea articulata	NPAtlas	17629329

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Isobenzofuranone
Benzofuranone
Phthalide
Isocoumaran
1-hydroxy-2-unsubstituted benzenoid
1,4-dioxepine
Dioxepine
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Hemiacetal
Lactone
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
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	1.1	ALOGPS
logP	1.82	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.83	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	151.98 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	97.04 m³·mol⁻¹	ChemAxon
Polarizability	38.41 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006524

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434769

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584945

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Depsidone 2 (NP0007174)

MOL for NP0007174 (Depsidone 2)

3D MOL for NP0007174 (Depsidone 2)

3D SDF for NP0007174 (Depsidone 2)

3D-SDF for NP0007174 (Depsidone 2)

PDB for NP0007174 (Depsidone 2)

3D PDB for NP0007174 (Depsidone 2)

SMILES for NP0007174 (Depsidone 2)

INCHI for NP0007174 (Depsidone 2)

Structure for NP0007174 (Depsidone 2)

3D Structure for NP0007174 (Depsidone 2)