NP-MRD: Showing NP-Card for dichrostachine F (NP0034844)

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Record Information

Version

2.0

Created at

2021-06-20 18:27:26 UTC

Updated at

2021-06-30 00:05:29 UTC

NP-MRD ID

NP0034844

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dichrostachine F

Provided By

JEOL Database JEOL Logo

Description

Dichrostachine F belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. dichrostachine F is found in Dichrostachys cinerea. dichrostachine F was first documented in 2009 (Long, C., et al.). Based on a literature review very few articles have been published on Dichrostachine F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120273D          

 89 94  0  0  0  0            999 V2000
    2.5206   -4.0438   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953   -3.9778   -0.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9339   -3.2473   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880   -2.4060    0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2778   -1.5442    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -0.9608    1.8317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3712   -1.3887   -0.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6914   -1.0063    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.0690    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    0.1872    0.7799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6135    1.0265    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876   -0.6068    1.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0982   -0.4239    2.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0751    0.5007    2.5688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523   -1.2008    3.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2889   -2.1593    4.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1819   -2.3505    3.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5844    0.4794   -3.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535   -0.4063   -1.4789 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0538    4.4616   -0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0487   -0.0590   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
 29 38  1  0  0  0  0
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M  END

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
    2.5206   -4.0438   -2.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202120273D          

 89 94  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0034844

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])[C@@]12C(=O)C([H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H44O9/c1-18-7-8-21-32(42)26(44-6)15-29(41)36(21,30-14-24(40)31-23(39)11-19(37)12-25(31)45-30)22(18)13-28-34(4)17-20(38)16-33(2,3)27(34)9-10-35(28,5)43/h7,11-12,14-15,20-22,27-28,37-39,43H,8-10,13,16-17H2,1-6H3/t20-,21-,22+,27-,28+,34-,35+,36-/m0/s1

> <INCHI_KEY>
XTJPOXSSNPWQEZ-YJJSCDARSA-N

> <FORMULA>
C36H44O9

> <MOLECULAR_WEIGHT>
620.739

> <EXACT_MASS>
620.298532997

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
65.87489919629168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,5R,8aR)-5-{[(1R,2R,4aS,7S,8aS)-2,7-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.8097852833333326

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.19137978357634

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.588591496116471

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3072151597624738

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
171.15560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4aS,5R,8aR)-5-{[(1R,2R,4aS,7S,8aS)-2,7-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 94  0  0  0  0  0  0  0  0999 V2000
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    3.1982    1.7589   -0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.521  -4.044  -2.139  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.095  -3.978  -0.780  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.934  -3.247  -0.577  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.888  -2.406   0.459  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.278  -1.544   0.747  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.291  -0.961   1.832  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.371  -1.389  -0.330  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.691  -1.006   0.404  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.568  -0.069   0.004  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.792   0.187   0.780  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.614   1.026   0.428  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.988  -0.607   1.993  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.098  -0.424   2.824  0.00  0.00           C+0
HETATM   14  O   UNK     0      -7.075   0.501   2.569  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.252  -1.201   3.969  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.289  -2.159   4.272  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.396  -2.944   5.382  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.182  -2.350   3.450  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.033  -1.569   2.305  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.930  -1.806   1.527  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.595  -2.806  -0.933  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.659  -2.781  -2.038  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.519  -1.611  -2.963  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.714  -0.551  -2.755  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.584   0.479  -3.849  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.854  -0.406  -1.479  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.631   1.087  -1.042  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.648   1.462  -0.212  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.477   2.812   0.640  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.161   4.010  -0.286  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.715   2.653   1.635  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.802   3.742   2.707  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.865   3.423   3.606  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.491   3.875   3.498  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.744   4.102   2.620  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.970   3.954   3.561  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.778   5.546   2.089  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.787   3.002   1.500  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.038   3.061   0.605  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.198   1.759  -0.166  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.985   1.384  -1.033  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.005   2.170  -2.349  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.189   0.005  -1.396  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.290  -3.434  -1.428  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.250  -4.144  -2.432  0.00  0.00           O+0
HETATM   46  H   UNK     0       3.601  -4.218  -2.140  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.331  -3.108  -2.677  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.052  -4.892  -2.646  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.736  -2.291   1.125  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.462   0.533  -0.888  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.837   0.977   1.741  0.00  0.00           H+0
HETATM   52  H   UNK     0      -7.119  -1.046   4.604  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.198  -2.690   5.869  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.439  -3.102   3.704  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.946  -3.505  -0.159  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.661  -2.744  -1.593  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.631  -3.703  -2.630  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.102  -1.679  -3.881  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.080   0.165  -4.774  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.041   1.427  -3.547  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.531   0.644  -4.094  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.120  -0.771  -1.812  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.620   1.727  -1.926  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.515   1.411  -0.499  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.755   0.685   0.544  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.368   4.814   0.230  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.054   4.462  -0.721  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.500   3.730  -1.110  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.650   1.677   2.134  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.675   2.644   1.107  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.066   4.704   2.259  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.681   2.546   3.987  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.624   2.965   4.101  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.382   4.684   4.233  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.084   2.921   3.908  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.902   4.253   3.073  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.861   4.588   4.450  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.873   5.829   1.553  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.875   6.260   2.917  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.632   5.711   1.424  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.886   2.060   2.066  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.943   3.189   1.207  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.010   3.911  -0.083  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.106   1.808  -0.782  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.393   0.947   0.549  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.959   2.017  -2.870  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.243   1.810  -3.045  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.881   3.243  -2.217  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.049  -0.059  -1.851  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1                                                       
CONECT    3   44    4    2                                                  
CONECT    4    5    3   49                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7   21    8   26    5                                             
CONECT    8    7    9   20                                                  
CONECT    9   10    8   50                                                  
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   13   19   10                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13   51                                                       
CONECT   15   13   16   52                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   53                                                       
CONECT   18   16   19   54                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19    8                                                       
CONECT   21    7   44   55   22                                             
CONECT   22   23   21   56   57                                             
CONECT   23   24   22   58                                                  
CONECT   24   26   23   25                                                  
CONECT   25   24   59   60   61                                             
CONECT   26   24    7   27   62                                             
CONECT   27   28   26   63   64                                             
CONECT   28   27   29   41   65                                             
CONECT   29   38   30   31   28                                             
CONECT   30   29   66   67   68                                             
CONECT   31   32   29   69   70                                             
CONECT   32   34   31   33   71                                             
CONECT   33   32   72                                                       
CONECT   34   32   35   73   74                                             
CONECT   35   36   34   37   38                                             
CONECT   36   35   75   76   77                                             
CONECT   37   35   78   79   80                                             
CONECT   38   29   81   35   39                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   41   84   85                                             
CONECT   41   42   40   43   28                                             
CONECT   42   41   86   87   88                                             
CONECT   43   41   89                                                       
CONECT   44   21    3   45                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    4                                                            
CONECT   50    9                                                            
CONECT   51   14                                                            
CONECT   52   15                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   25                                                            
CONECT   60   25                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   28                                                            
CONECT   66   30                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   33                                                            
CONECT   73   34                                                            
CONECT   74   34                                                            
CONECT   75   36                                                            
CONECT   76   36                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   37                                                            
CONECT   80   37                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   40                                                            
CONECT   86   42                                                            
CONECT   87   42                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  188    0
END

RDKit          3D

89 94  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₄O₉

Average Mass

620.7390 Da

Monoisotopic Mass

620.29853 Da

IUPAC Name

(4aS,5R,8aR)-5-{[(1R,2R,4aS,7S,8aS)-2,7-dihydroxy-2,5,5,8a-tetramethyl-decahydronaphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxy-6-methyl-1,4,4a,5,8,8a-hexahydronaphthalene-1,4-dione

Traditional Name

(4aS,5R,8aR)-5-{[(1R,2R,4aS,7S,8aS)-2,7-dihydroxy-2,5,5,8a-tetramethyl-hexahydro-1H-naphthalen-1-yl]methyl}-4a-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxy-6-methyl-8,8a-dihydro-5H-naphthalene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(O[H])=C2C(=O)C([H])=C(OC2=C1[H])[C@@]12C(=O)C([H])=C(OC([H])([H])[H])C(=O)[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@@]1([H])[C@@](O[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C36H44O9/c1-18-7-8-21-32(42)26(44-6)15-29(41)36(21,30-14-24(40)31-23(39)11-19(37)12-25(31)45-30)22(18)13-28-34(4)17-20(38)16-33(2,3)27(34)9-10-35(28,5)43/h7,11-12,14-15,20-22,27-28,37-39,43H,8-10,13,16-17H2,1-6H3/t20-,21-,22+,27-,28+,34-,35+,36-/m0/s1

InChI Key

XTJPOXSSNPWQEZ-YJJSCDARSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃(C), CD₃OD (H), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃(C), CD₃OD (H), 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
Dichrostachys cinerea	JEOL database	Long, C., et al, J. Nat. Prod. 72, 1804 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Labdane diterpenoid
Diterpenoid
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Pyranone
Pyran
Benzenoid
Cyclic alcohol
Heteroaromatic compound
Tertiary alcohol
Vinylogous ester
Vinylogous acid
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Organic oxygen 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	4.44	ALOGPS
logP	4.81	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	6.59	ChemAxon
pKa (Strongest Basic)	-0.31	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.59 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	171.16 m³·mol⁻¹	ChemAxon
Polarizability	65.87 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

44557153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Long, C., et al. (2009). Long, C., et al, J. Nat. Prod. 72, 1804 (2009). J. Nat. Prod..

Showing NP-Card for dichrostachine F (NP0034844)

MOL for NP0034844 (dichrostachine F)

3D MOL for NP0034844 (dichrostachine F)

3D SDF for NP0034844 (dichrostachine F)

3D-SDF for NP0034844 (dichrostachine F)

PDB for NP0034844 (dichrostachine F)

3D PDB for NP0034844 (dichrostachine F)

SMILES for NP0034844 (dichrostachine F)

INCHI for NP0034844 (dichrostachine F)

Structure for NP0034844 (dichrostachine F)

3D Structure for NP0034844 (dichrostachine F)