NP-MRD: Showing NP-Card for Dinklagin A (NP0028276)

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Record Information

Version

2.0

Created at

2021-06-19 20:12:47 UTC

Updated at

2021-06-29 23:54:57 UTC

NP-MRD ID

NP0028276

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dinklagin A

Provided By

JEOL Database JEOL Logo

Description

Dinklagin A is found in Dorstenia dinklagei. Dinklagin A was first documented in 2002 (Ngadjui, B. T., et al.). Based on a literature review very few articles have been published on Dinklagin a.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122123D          

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     RDKit          3D

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    1.1684    1.1389   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    2.9024    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.1859   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -3.0632   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -4.3830   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.2409   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.0431   -6.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -1.3418   -7.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -4.0915   -7.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -5.1499   -7.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -3.8703   -8.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -2.6064   -6.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781   -4.2741   -7.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -2.9716   -8.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.1830   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    1.1379   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
 11  6  2  0  0  0  0
  4  2  2  3  0  0  0
  9 10  2  0  0  0  0
  2  1  1  0  0  0  0
 10 11  1  0  0  0  0
  2  3  1  0  0  0  0
  9 13  1  0  0  0  0
 14 15  1  0  0  0  0
  8 28  1  0  0  0  0
 15 20  2  0  0  0  0
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 28 27  1  0  0  0  0
 18 17  1  0  0  0  0
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 18 19  2  0  0  0  0
 14 13  1  0  0  0  0
  9  8  1  0  0  0  0
 28 29  2  0  0  0  0
 11 12  1  0  0  0  0
  6  7  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
  6  5  1  0  0  0  0
 23 24  1  6  0  0  0
  7  8  2  0  0  0  0
 23 25  1  0  0  0  0
  7 39  1  0  0  0  0
 10 40  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 14 42  1  1  0  0  0
 12 41  1  0  0  0  0
  5 37  1  0  0  0  0
  5 38  1  0  0  0  0
  4 36  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
 20 45  1  0  0  0  0
 17 44  1  0  0  0  0
 16 43  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028276

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C2C(O[C@]([H])(C3=C([H])C4=C(OC(C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O4/c1-15(2)5-6-16-12-19-21(27)14-23(28-24(19)13-20(16)26)17-7-8-22-18(11-17)9-10-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1

> <INCHI_KEY>
XPMXYEFQBQWMEC-QHCPKHFHSA-N

> <FORMULA>
C25H26O4

> <MOLECULAR_WEIGHT>
390.479

> <EXACT_MASS>
390.183109317

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.44601660524353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(2,2-dimethyl-2H-chromen-6-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
5.421429094999999

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.080595015361578

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.605858891327781

> <JCHEM_PKA_STRONGEST_BASIC>
-4.620893887569313

> <JCHEM_POLAR_SURFACE_AREA>
55.76

> <JCHEM_REFRACTIVITY>
115.9642

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinklagin A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
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   -4.0439   -1.7389   -6.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5279   -3.1545   -6.7291 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6877   -4.1148   -7.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012   -3.2541   -7.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547   -3.6416   -5.3729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796    0.4104   -0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9123    1.1751    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5955    1.5303    1.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038    4.0752    2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    5.0604    3.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4676    1.5618    4.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4986    2.7144    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684    1.1389   -1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8740    2.9024    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -1.1859   -0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3405   -3.0632   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345   -4.3830   -2.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295    0.2409   -3.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    0.0431   -6.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -1.3418   -7.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6357   -4.0915   -7.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0242   -5.1499   -7.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -3.8703   -8.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -2.6064   -6.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3781   -4.2741   -7.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1547   -2.9716   -8.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.1830   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8303    1.1379   -1.2967 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 11  6  2  0
  4  2  2  3
  9 10  2  0
  2  1  1  0
 10 11  1  0
  2  3  1  0
  9 13  1  0
 14 15  1  0
  8 28  1  0
 15 20  2  0
 20 19  1  0
 28 27  1  0
 18 17  1  0
 27 14  1  0
 17 16  2  0
 16 15  1  0
 18 19  2  0
 14 13  1  0
  9  8  1  0
 28 29  2  0
 11 12  1  0
  6  7  1  0
 18 26  1  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 26  1  0
  6  5  1  0
 23 24  1  6
  7  8  2  0
 23 25  1  0
  7 39  1  0
 10 40  1  0
 27 54  1  0
 27 55  1  0
 14 42  1  1
 12 41  1  0
  5 37  1  0
  5 38  1  0
  4 36  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  3 35  1  0
 20 45  1  0
 17 44  1  0
 16 43  1  0
 21 46  1  0
 22 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  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       4.038   4.431   3.075  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.266   3.262   3.623  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.053   2.405   4.583  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.984   2.959   3.333  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.041   3.679   2.407  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.447   2.759   1.362  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.898   2.366   1.483  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.485   1.542   0.516  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.744   1.087  -0.573  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.584   1.479  -0.712  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.174   2.294   0.256  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.489   2.604   0.055  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.256   0.278  -1.552  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.385  -0.493  -1.108  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.910  -1.311  -2.274  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.372  -2.618  -2.061  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.881  -3.370  -3.121  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.939  -2.828  -4.405  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.489  -1.529  -4.636  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.980  -0.774  -3.571  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.555  -0.968  -5.976  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.044  -1.739  -6.951  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.528  -3.155  -6.729  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.688  -4.115  -7.579  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.001  -3.254  -7.142  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.455  -3.642  -5.373  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.480   0.410  -0.556  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.912   1.175   0.606  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.595   1.530   1.561  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.904   4.075   2.508  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.399   5.060   3.896  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.451   5.070   2.413  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.380   2.999   5.442  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.938   1.995   4.085  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.468   1.562   4.965  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.541   2.090   3.822  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.505   4.525   1.894  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.239   4.114   3.017  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.499   2.714   2.322  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.168   1.139  -1.562  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.874   2.902   0.895  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.024  -1.186  -0.334  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.341  -3.063  -1.069  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.234  -4.383  -2.948  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.630   0.241  -3.751  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.211   0.043  -6.158  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.100  -1.342  -7.961  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.636  -4.091  -7.270  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.024  -5.150  -7.447  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.738  -3.870  -8.646  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.627  -2.606  -6.516  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.378  -4.274  -7.002  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.155  -2.972  -8.190  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.333  -0.183  -0.208  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.830   1.138  -1.297  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   33   34   35                                             
CONECT    4    5    2   36                                                  
CONECT    5    4    6   37   38                                             
CONECT    6   11    7    5                                                  
CONECT    7    6    8   39                                                  
CONECT    8   28    9    7                                                  
CONECT    9   10   13    8                                                  
CONECT   10    9   11   40                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11   41                                                       
CONECT   13    9   14                                                       
CONECT   14   15   27   13   42                                             
CONECT   15   14   20   16                                                  
CONECT   16   17   15   43                                                  
CONECT   17   18   16   44                                                  
CONECT   18   17   19   26                                                  
CONECT   19   20   18   21                                                  
CONECT   20   15   19   45                                                  
CONECT   21   19   22   46                                                  
CONECT   22   21   23   47                                                  
CONECT   23   22   26   24   25                                             
CONECT   24   23   48   49   50                                             
CONECT   25   23   51   52   53                                             
CONECT   26   18   23                                                       
CONECT   27   28   14   54   55                                             
CONECT   28    8   27   29                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    7                                                            
CONECT   40   10                                                            
CONECT   41   12                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   27                                                            
CONECT   55   27                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  116    0
END

RDKit          3D

55 58  0  0  0  0  0  0  0  0999 V2000
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    1.5051    4.5253    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6357   -4.0915   -7.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
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 25 53  1  0
M  END

View in JSmol

Synonyms

Value	Source
6-(3,3-Dimethylallyl)-7-hydroxy-6''', 6'''-dimethylchromeno-(4',3',2''',3''')-flavanone	MeSH

Chemical Formula

C₂₅H₂₆O₄

Average Mass

390.4790 Da

Monoisotopic Mass

390.18311 Da

IUPAC Name

(2S)-2-(2,2-dimethyl-2H-chromen-6-yl)-7-hydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

dinklagin A

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C([H])=C2C(O[C@]([H])(C3=C([H])C4=C(OC(C([H])=C4[H])(C([H])([H])[H])C([H])([H])[H])C([H])=C3[H])C([H])([H])C2=O)=C1[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H26O4/c1-15(2)5-6-16-12-19-21(27)14-23(28-24(19)13-20(16)26)17-7-8-22-18(11-17)9-10-25(3,4)29-22/h5,7-13,23,26H,6,14H2,1-4H3/t23-/m0/s1

InChI Key

XPMXYEFQBQWMEC-QHCPKHFHSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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 dinklagei	JEOL database	Ngadjui, B. T., et al, Phytochemistry 61, 99 (2002)
Dorstenia dinklagii	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.08	ALOGPS
logP	5.42	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	7.61	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	115.96 m³·mol⁻¹	ChemAxon
Polarizability	45.45 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

C00014226

Chemspider ID

552264

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. (2002). Ngadjui, B. T., et al, Phytochemistry 61, 99 (2002). Phytochem..

Showing NP-Card for Dinklagin A (NP0028276)

MOL for NP0028276 (Dinklagin A)

3D MOL for NP0028276 (Dinklagin A)

3D SDF for NP0028276 (Dinklagin A)

3D-SDF for NP0028276 (Dinklagin A)

PDB for NP0028276 (Dinklagin A)

3D PDB for NP0028276 (Dinklagin A)

SMILES for NP0028276 (Dinklagin A)

INCHI for NP0028276 (Dinklagin A)

Structure for NP0028276 (Dinklagin A)

3D Structure for NP0028276 (Dinklagin A)