NP-MRD: Showing NP-Card for dorsmanin J (NP0029426)

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Record Information

Version

2.0

Created at

2021-06-19 21:03:22 UTC

Updated at

2021-06-29 23:56:46 UTC

NP-MRD ID

NP0029426

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dorsmanin J

Provided By

JEOL Database JEOL Logo

Description

Dorsmanin j belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position. Thus, dorsmanin J is considered to be a flavonoid. dorsmanin J is found in Dorstenia mannii. dorsmanin J was first documented in 2000 (Ngadjui, B.T., et al.). Based on a literature review very few articles have been published on Dorsmanin j.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306192123033D          

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M  END

     RDKit          3D

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M  END

  Mrv1652306192123033D          

 59 62  0  0  0  0            999 V2000
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 24 25  2  0  0  0  0
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  9 10  1  0  0  0  0
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  6  5  1  0  0  0  0
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  5  4  1  0  0  0  0
  8  7  1  0  0  0  0
 14 13  1  0  0  0  0
  7  6  2  0  0  0  0
 15 16  2  0  0  0  0
  8  9  2  0  0  0  0
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 31 28  1  0  0  0  0
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  9 11  1  0  0  0  0
 28 29  1  1  0  0  0
 17 18  2  0  0  0  0
 28 30  1  0  0  0  0
 12  6  1  0  0  0  0
  4  2  2  3  0  0  0
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  2  1  1  0  0  0  0
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  2  3  1  0  0  0  0
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  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  3 37  1  0  0  0  0
 21 46  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029426

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C(C(O[H])=C3C(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H28O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8,11,20,26-27,29H,7,9-10,12H2,1-4H3/t20-/m0/s1

> <INCHI_KEY>
LXBLJHYLZRJNSA-FQEVSTJZSA-N

> <FORMULA>
C25H28O6

> <MOLECULAR_WEIGHT>
424.493

> <EXACT_MASS>
424.188588622

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
46.582032054203324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(3,4-dihydroxyphenyl)-9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9-trien-7-one

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
5.587612648333334

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.40213674904386

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.761516699842153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6299327936581

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
118.96340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(3,4-dihydroxyphenyl)-9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9-trien-7-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 17 18  2  0
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 12  6  1  0
  4  2  2  3
 18 20  1  0
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 12 11  2  0
  2  3  1  0
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 21 46  1  0
 19 45  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      -3.476  -0.660  -2.943  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.820  -0.625  -1.587  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.059  -1.857  -0.758  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.091   0.444  -1.208  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.369   0.673   0.095  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.134   0.756  -0.094  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.760   1.988  -0.376  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.150   2.071  -0.559  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.913   0.897  -0.501  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.266   1.009  -0.706  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.303  -0.336  -0.244  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.920  -0.409  -0.053  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.279  -1.596   0.202  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.954  -2.731  -0.359  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.145  -3.977  -0.052  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.059  -4.949  -1.049  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.794  -6.110  -0.783  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.322  -6.301   0.487  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.048  -7.414   0.809  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.122  -5.349   1.482  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.643  -5.545   2.728  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.395  -4.194   1.227  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.358  -2.839   0.211  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.095  -1.580  -0.143  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.314  -1.548  -0.304  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.814   3.389  -0.846  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.897   4.548  -0.494  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.473   4.295  -0.999  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.439   5.424  -0.497  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.377   4.237  -2.531  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.065   3.083  -0.446  0.00  0.00           O+0
HETATM   32  H   UNK     0      -4.561  -0.761  -2.837  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.282   0.248  -3.523  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.102  -1.510  -3.523  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.133  -1.994  -0.592  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.582  -1.825   0.223  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.677  -2.740  -1.280  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.000   1.279  -1.904  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.604  -0.086   0.847  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.744   1.604   0.539  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.671   0.117  -0.608  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.983  -2.596  -1.450  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.351  -4.806  -2.047  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.938  -6.841  -1.571  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.105  -7.978   0.019  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.106  -6.404   2.667  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.261  -3.465   2.022  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.887  -3.696  -0.221  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.360  -2.930   1.303  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.085   3.427  -1.908  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.737   3.490  -0.264  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.879   4.649   0.600  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.304   5.484  -0.897  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.120   6.400  -0.877  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.446   5.462   0.598  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.478   5.253  -0.804  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.663   4.094  -2.846  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.755   5.156  -2.990  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.934   3.391  -2.947  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   35   36   37                                             
CONECT    4    5    2   38                                                  
CONECT    5    6    4   39   40                                             
CONECT    6    5    7   12                                                  
CONECT    7    8    6   31                                                  
CONECT    8    7    9   26                                                  
CONECT    9   10    8   11                                                  
CONECT   10    9   41                                                       
CONECT   11   24    9   12                                                  
CONECT   12   13    6   11                                                  
CONECT   13   12   14                                                       
CONECT   14   15   23   13   42                                             
CONECT   15   14   16   22                                                  
CONECT   16   15   17   43                                                  
CONECT   17   16   18   44                                                  
CONECT   18   17   20   19                                                  
CONECT   19   18   45                                                       
CONECT   20   18   22   21                                                  
CONECT   21   20   46                                                       
CONECT   22   20   15   47                                                  
CONECT   23   24   14   48   49                                             
CONECT   24   25   11   23                                                  
CONECT   25   24                                                            
CONECT   26    8   27   50   51                                             
CONECT   27   28   26   52   53                                             
CONECT   28   31   27   29   30                                             
CONECT   29   28   54   55   56                                             
CONECT   30   28   57   58   59                                             
CONECT   31    7   28                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41   10                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   26                                                            
CONECT   51   26                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   29                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  124    0
END

RDKit          3D

59 62  0  0  0  0  0  0  0  0999 V2000
   -3.4760   -0.6601   -2.9431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8198   -0.6252   -1.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -1.8566   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912    0.4437   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    0.6729    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1341    0.7556   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.9885   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1502    2.0708   -0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9127    0.8966   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2655    1.0086   -0.7061 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3028   -0.3363   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9202   -0.4086   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2794   -1.5963    0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9537   -2.7308   -0.3585 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1447   -3.9770   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0592   -4.9494   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7935   -6.1101   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3953   -4.1941    1.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3585   -2.8389    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0950   -1.5803   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136   -1.5477   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136    3.3891   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    4.5485   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    4.2946   -0.9986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4389    5.4238   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3772    4.2365   -2.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649    3.0826   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -0.7610   -2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    0.2481   -3.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -1.5104   -3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1329   -1.9936   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5816   -1.8251    0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6773   -2.7401   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9997    1.2787   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6040   -0.0860    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437    1.6039    0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    0.1171   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829   -2.5958   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -4.8059   -2.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -6.8413   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1050   -7.9777    0.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -6.4044    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -3.4647    2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866   -3.6961   -0.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -2.9305    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    3.4272   -1.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373    3.4897   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    4.6491    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    5.4837   -0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    6.4003   -0.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4462    5.4623    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4775    5.2535   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    4.0940   -2.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7547    5.1561   -2.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    3.3908   -2.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 12 13  1  0
 24 25  2  0
 11 24  1  0
  9 10  1  0
 24 23  1  0
  6  5  1  0
 23 14  1  0
  5  4  1  0
  8  7  1  0
 14 13  1  0
  7  6  2  0
 15 16  2  0
  8  9  2  0
 16 17  1  0
  8 26  1  0
  7 31  1  0
 31 28  1  0
 28 27  1  0
 27 26  1  0
  9 11  1  0
 28 29  1  1
 17 18  2  0
 28 30  1  0
 12  6  1  0
  4  2  2  3
 18 20  1  0
  2  1  1  0
 12 11  2  0
  2  3  1  0
 20 22  2  0
 20 21  1  0
 22 15  1  0
 18 19  1  0
 23 48  1  0
 23 49  1  0
 14 42  1  6
 16 43  1  0
 17 44  1  0
 22 47  1  0
 10 41  1  0
  5 39  1  0
  5 40  1  0
  4 38  1  0
 27 52  1  0
 27 53  1  0
 26 50  1  0
 26 51  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
 30 57  1  0
 30 58  1  0
 30 59  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
 21 46  1  0
 19 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₈O₆

Average Mass

424.4930 Da

Monoisotopic Mass

424.18859 Da

IUPAC Name

(5S)-5-(3,4-dihydroxyphenyl)-9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9-trien-7-one

Traditional Name

(5S)-5-(3,4-dihydroxyphenyl)-9-hydroxy-13,13-dimethyl-2-(3-methylbut-2-en-1-yl)-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1,3(8),9-trien-7-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1O[H])[C@@]1([H])OC2=C(C(O[H])=C3C(OC(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C3([H])[H])=C2C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C(=O)C1([H])[H]

InChI Identifier

InChI=1S/C25H28O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)22(29)21-19(28)12-20(30-24(16)21)14-6-8-17(26)18(27)11-14/h5-6,8,11,20,26-27,29H,7,9-10,12H2,1-4H3/t20-/m0/s1

InChI Key

LXBLJHYLZRJNSA-FQEVSTJZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, 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
Dorstenia mannii	JEOL database	Ngadjui, B.T., et al, Phytochemistry 55, 915 (2000)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavanones

Alternative Parents

Substituents

6-prenylated flavanone
8-prenylated flavanone
6-prenylated flavan
Pyranoflavonoid
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Pyranochromene
2,2-dimethyl-1-benzopyran
Chromone
Chromane
Benzopyran
1-benzopyran
Catechol
Aryl alkyl ketone
Aryl ketone
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Vinylogous acid
Ketone
Organoheterocyclic compound
Ether
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavanones (LMPK12140426 )

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	4.31	ALOGPS
logP	5.59	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	8.76	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	96.22 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	118.96 m³·mol⁻¹	ChemAxon
Polarizability	46.58 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00014252

Chemspider ID

24846478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ngadjui, B.T., et al. (2000). Ngadjui, B.T., et al, Phytochemistry 55, 915 (2000). Phytochem..

Showing NP-Card for dorsmanin J (NP0029426)

MOL for NP0029426 (dorsmanin J)

3D MOL for NP0029426 (dorsmanin J)

3D SDF for NP0029426 (dorsmanin J)

3D-SDF for NP0029426 (dorsmanin J)

PDB for NP0029426 (dorsmanin J)

3D PDB for NP0029426 (dorsmanin J)

SMILES for NP0029426 (dorsmanin J)

INCHI for NP0029426 (dorsmanin J)

Structure for NP0029426 (dorsmanin J)

3D Structure for NP0029426 (dorsmanin J)