NP-MRD: Showing NP-Card for daphmacromine G (NP0036748)

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Record Information

Version

2.0

Created at

2021-06-20 19:50:27 UTC

Updated at

2021-06-30 00:08:33 UTC

NP-MRD ID

NP0036748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphmacromine G

Provided By

JEOL Database JEOL Logo

Description

daphmacromine G is found in Daphniphyllum macropodum. daphmacromine G was first documented in 2012 (Cao, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121503D          

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M  END

     RDKit          3D

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M  END


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    2.3973   -2.2478    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5211   -0.7285    4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -1.6701    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -3.0594    4.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -2.0545    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -4.2989    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8375   -3.3911   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6594    1.4659    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.7901    4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0  0  0  0
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  7  6  1  0  0  0  0
  6  3  1  0  0  0  0
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 14 18  1  0  0  0  0
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 11 30  1  0  0  0  0
 11 45  1  6  0  0  0
 30 28  1  0  0  0  0
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 28 27  1  0  0  0  0
  3  4  1  6  0  0  0
 27 26  1  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  2  1  1  0  0  0  0
 11 12  1  0  0  0  0
 28 29  1  0  0  0  0
  8  9  1  6  0  0  0
 18 19  2  0  0  0  0
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 21 23  1  0  0  0  0
 12 13  1  0  0  0  0
 23 24  1  0  0  0  0
 26 15  1  0  0  0  0
 21 22  2  0  0  0  0
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  8  7  1  0  0  0  0
  4  5  1  0  0  0  0
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  7 41  1  0  0  0  0
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  6 39  1  0  0  0  0
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  5 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])OC(=O)[C@]1([H])C([H])([H])[C@]23C4=C(C(=O)C([H])([H])[C@@]14[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])N(C([H])([H])[H])C2([H])[H])[C@]31C([H])([H])O[C@@](OC([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H35NO5/c1-5-24(29-4)9-8-22(14-30-24)15-6-7-16-19(26)10-17-18(21(27)28-3)11-23(22,20(16)17)13-25(2)12-15/h15,17-18H,5-14H2,1-4H3/t15-,17+,18-,22+,23-,24+/m1/s1

> <INCHI_KEY>
YZTJRNSTYVZUFL-UINWTHSRSA-N

> <FORMULA>
C24H35NO5

> <MOLECULAR_WEIGHT>
417.546

> <EXACT_MASS>
417.251523231

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.36426959128176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.0597798729999983

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.75606541908434

> <JCHEM_PKA_STRONGEST_BASIC>
9.265105017974543

> <JCHEM_POLAR_SURFACE_AREA>
65.07

> <JCHEM_REFRACTIVITY>
113.60029999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
    4.2825    1.4241   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.8653   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0259   -0.3328    4.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3879   -1.0000   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7677   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7134    0.7901    4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0
 20 25  1  0
 26 25  1  6
 15 14  2  0
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 10  9  1  0
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  8  9  1  6
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 21 23  1  0
 12 13  1  0
 23 24  1  0
 26 15  1  0
 21 22  2  0
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  5 36  1  0
  5 37  1  0
  5 38  1  0
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       4.282   1.424  -2.082  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.345   1.865  -0.966  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.247   0.841  -0.594  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.451   0.466  -1.726  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.761   1.535  -2.360  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.899  -0.446  -0.050  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.875  -1.375   0.607  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.018  -0.648   1.685  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.432   0.595   0.958  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.455   1.447   0.438  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.909  -0.179   2.912  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.839  -1.255   3.550  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.228  -2.417   4.355  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.252  -3.238   3.608  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.357  -2.890   2.685  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.341  -4.030   2.021  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.214  -5.146   3.038  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.012  -4.687   3.802  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.683  -5.393   4.538  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.681  -3.406   1.683  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.398  -4.186   0.606  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.177  -5.359   0.338  0.00  0.00           O+0
HETATM   23  O   UNK     0      -3.361  -3.420   0.023  0.00  0.00           O+0
HETATM   24  C   UNK     0      -4.109  -4.096  -0.990  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.233  -1.996   1.213  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.144  -1.542   2.237  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.896  -0.807   3.405  0.00  0.00           C+0
HETATM   28  N   UNK     0      -0.026  -0.333   4.485  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.797   0.347   5.525  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.056   0.519   3.995  0.00  0.00           C+0
HETATM   31  H   UNK     0       3.734   1.165  -2.992  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.882   0.560  -1.782  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.976   2.235  -2.328  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.878   2.814  -1.258  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.936   2.107  -0.073  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.185   2.127  -1.643  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.453   2.176  -2.911  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.063   1.102  -3.082  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.672  -0.197   0.686  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.388  -1.000  -0.860  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.229  -1.768  -0.187  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.397  -2.248   1.010  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.172   1.215   1.624  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.239   0.302   0.142  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.597   0.594   2.543  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.521  -0.729   4.233  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.497  -1.670   2.778  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.063  -3.059   4.666  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.780  -2.054   5.286  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.205  -4.299   1.104  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.034  -6.111   2.558  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.070  -5.207   3.717  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.338  -3.346   2.559  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.650  -4.946  -0.563  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.838  -3.391  -1.400  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.449  -4.422  -1.800  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.084  -1.306   1.177  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.841  -2.056   0.192  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.634  -1.494   3.842  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.473   0.033   2.997  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.149   0.634   6.360  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.562  -0.322   5.937  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.294   1.248   5.147  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.659   1.466   3.609  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.713   0.790   4.832  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1   34   35                                             
CONECT    3    6   10    4    2                                             
CONECT    4    3    5                                                       
CONECT    5    4   36   37   38                                             
CONECT    6    7    3   39   40                                             
CONECT    7    6    8   41   42                                             
CONECT    8   11    9    7   26                                             
CONECT    9   10    8   43   44                                             
CONECT   10    3    9                                                       
CONECT   11    8   30   45   12                                             
CONECT   12   11   13   46   47                                             
CONECT   13   14   12   48   49                                             
CONECT   14   15   18   13                                                  
CONECT   15   14   16   26                                                  
CONECT   16   20   17   15   50                                             
CONECT   17   18   16   51   52                                             
CONECT   18   14   17   19                                                  
CONECT   19   18                                                            
CONECT   20   16   25   21   53                                             
CONECT   21   20   23   22                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   54   55   56                                             
CONECT   25   20   26   57   58                                             
CONECT   26   25   27   15    8                                             
CONECT   27   28   26   59   60                                             
CONECT   28   30   27   29                                                  
CONECT   29   28   61   62   63                                             
CONECT   30   11   28   64   65                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41    7                                                            
CONECT   42    7                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   13                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   20                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   24                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   30                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  138    0
END

RDKit          3D

65 69  0  0  0  0  0  0  0  0999 V2000
    4.2825    1.4241   -2.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3446    1.8653   -0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2473    0.8406   -0.5937 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8389   -1.2550    3.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2284   -2.4170    4.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2525   -3.2383    3.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.8897    2.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2327   -1.9964    1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -1.5419    2.2372 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8956   -0.8074    3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0259   -0.3328    4.4851 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.3468    5.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0560    0.5191    3.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1853    2.1272   -1.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    2.1758   -2.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633    1.1017   -3.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720   -0.1967    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -1.0000   -0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.7677   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3973   -2.2478    1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5211   -0.7285    4.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -1.6701    2.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0626   -3.0594    4.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -2.0545    5.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -4.2989    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -6.1110    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -5.2071    3.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3381   -3.3463    2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6502   -4.9456   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375   -3.3911   -1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5615   -0.3215    5.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2938    1.2481    5.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594    1.4659    3.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7134    0.7901    4.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 20  1  0
 20 25  1  0
 26 25  1  6
 15 14  2  0
  7  6  1  0
  6  3  1  0
  3 10  1  0
  8 11  1  0
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 16 15  1  0
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  3  4  1  6
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  8  9  1  6
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 12 13  1  0
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  7 41  1  0
  7 42  1  0
  6 39  1  0
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  9 43  1  0
  9 44  1  0
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 17 51  1  0
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  2 34  1  0
  2 35  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 24 54  1  0
 24 55  1  0
 24 56  1  0
  5 36  1  0
  5 37  1  0
  5 38  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅NO₅

Average Mass

417.5460 Da

Monoisotopic Mass

417.25152 Da

IUPAC Name

methyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

Traditional Name

methyl (1'R,3S,5'S,6S,11'S,12'R)-6-ethyl-6-methoxy-3'-methyl-9'-oxo-3'-azaspiro[oxane-3,15'-tetracyclo[6.5.1.1^{1,5}.0^{11,14}]pentadecan]-8'(14')-ene-12'-carboxylate

CAS Registry Number

Not Available

SMILES

[H]C([H])([H])OC(=O)[C@]1([H])C([H])([H])[C@]23C4=C(C(=O)C([H])([H])[C@@]14[H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])N(C([H])([H])[H])C2([H])[H])[C@]31C([H])([H])O[C@@](OC([H])([H])[H])(C([H])([H])C([H])([H])[H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C24H35NO5/c1-5-24(29-4)9-8-22(14-30-24)15-6-7-16-19(26)10-17-18(21(27)28-3)11-23(22,20(16)17)13-25(2)12-15/h15,17-18H,5-14H2,1-4H3/t15-,17+,18-,22+,23-,24+/m1/s1

InChI Key

YZTJRNSTYVZUFL-UINWTHSRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Daphniphyllum macropodum	JEOL database	Cao, M., et al, J. Nat. Prod. 75, 1076 (2012)

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	2.24	ALOGPS
logP	2.06	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	18.76	ChemAxon
pKa (Strongest Basic)	9.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	65.07 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	113.6 m³·mol⁻¹	ChemAxon
Polarizability	46.36 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Cao, M., et al. (2012). Cao, M., et al, J. Nat. Prod. 75, 1076 (2012). J. Nat. Prod..

Showing NP-Card for daphmacromine G (NP0036748)

MOL for NP0036748 (daphmacromine G)

3D MOL for NP0036748 (daphmacromine G)

3D SDF for NP0036748 (daphmacromine G)

3D-SDF for NP0036748 (daphmacromine G)

PDB for NP0036748 (daphmacromine G)

3D PDB for NP0036748 (daphmacromine G)

SMILES for NP0036748 (daphmacromine G)

INCHI for NP0036748 (daphmacromine G)

Structure for NP0036748 (daphmacromine G)

3D Structure for NP0036748 (daphmacromine G)