NP-MRD: Showing NP-Card for daphmanidin D (NP0038898)

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Record Information

Version

2.0

Created at

2021-06-20 21:28:06 UTC

Updated at

2021-06-30 00:11:56 UTC

NP-MRD ID

NP0038898

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphmanidin D

Provided By

JEOL Database JEOL Logo

Description

daphmanidin D is found in Daphniphyllum teijsmanii. daphmanidin D was first documented in 2005 (Morita, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123283D          

 65 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123283D          

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  7  6  1  6  0  0  0
 16 17  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0038898

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C3=C(C(=O)C([H])([H])C1([H])[H])C([H])([H])[C@]1([H])C([H])([H])N4C(=O)[C@@]3(C([H])([H])[C@@]2([H])C(=O)OC([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO8/c1-13-10-26-11-15-8-16-19(29)5-7-25(32)17(21(30)33-3)9-24(20(16)25,22(26)31)23(15,6-4-18(13)28)12-34-14(2)27/h13,15,17,32H,4-12H2,1-3H3/t13-,15-,17+,23-,24+,25+/m1/s1

> <INCHI_KEY>
NPAVGJJJWDWCDN-WGFUZAEVSA-N

> <FORMULA>
C25H31NO8

> <MOLECULAR_WEIGHT>
473.522

> <EXACT_MASS>
473.204966962

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.160622717161324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,2R,6R,10S,16S,17R)-2-[(acetyloxy)methyl]-16-hydroxy-6-methyl-5,13,20-trioxo-8-azapentacyclo[10.6.1.1^{1,8}.0^{2,10}.0^{16,19}]icos-12(19)-ene-17-carboxylate

> <ALOGPS_LOGP>
0.54

> <JCHEM_LOGP>
-0.2678103930000012

> <ALOGPS_LOGS>
-2.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.200525814313995

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.63112003259824

> <JCHEM_PKA_STRONGEST_BASIC>
0.8233988322782168

> <JCHEM_POLAR_SURFACE_AREA>
127.28

> <JCHEM_REFRACTIVITY>
118.08779999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,2R,6R,10S,16S,17R)-2-[(acetyloxy)methyl]-16-hydroxy-6-methyl-5,13,20-trioxo-8-azapentacyclo[10.6.1.1^{1,8}.0^{2,10}.0^{16,19}]icos-12(19)-ene-17-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 69  0  0  0  0  0  0  0  0999 V2000
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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      -3.005   1.578  -5.402  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.050   1.797  -3.991  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.015   1.236  -3.309  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.106   0.591  -3.812  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.155   1.494  -1.826  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.761   1.766  -1.201  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.434   0.598  -0.241  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.701   1.026   1.219  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.487   1.940   1.481  0.00  0.00           O+0
HETATM   10  N   UNK     0       0.004   0.363   2.207  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.742  -0.881   2.014  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.961  -1.291   0.558  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.123  -2.328   0.133  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.413  -1.710  -0.327  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.551  -0.388  -0.502  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.753   0.298  -1.075  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.560   0.768   0.006  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.616  -0.685  -1.876  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.876  -1.960  -1.070  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.576  -2.600  -0.618  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.478  -3.813  -0.446  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.993  -0.031  -0.380  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.271  -0.525  -1.850  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.503  -1.272  -1.867  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.888  -1.715  -3.096  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.169  -2.482  -2.982  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.288  -1.521  -4.142  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.213   0.931  -0.030  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.090   2.140   0.914  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.305   1.852   2.398  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.344   1.321   2.793  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.166   2.214   3.354  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.704   2.639   4.717  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.186   1.036   3.488  0.00  0.00           C+0
HETATM   35  H   UNK     0      -2.099   2.018  -5.830  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.059   0.507  -5.625  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.874   2.069  -5.849  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.767   2.396  -1.694  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.008   1.901  -1.968  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.792   2.728  -0.674  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.726  -0.761   2.480  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.232  -1.658   2.595  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.922  -1.821   0.519  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.277  -2.933  -0.691  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.313  -3.029   0.955  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.043   1.376   0.575  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.125  -0.980  -2.810  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.577  -0.226  -2.136  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.414  -2.677  -1.700  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.487  -1.756  -0.184  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.472  -1.163  -2.237  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.376   0.327  -2.530  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.026  -3.348  -2.330  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.957  -1.833  -2.593  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.468  -2.838  -3.973  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.543   1.378  -0.979  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.058   0.311   0.297  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.893   2.847   0.659  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.172   2.704   0.748  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.646   3.079   2.924  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.236   1.820   5.213  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.407   3.473   4.613  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.888   2.961   5.373  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.784   1.409   3.839  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.535   0.303   4.224  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    3    1                                                       
CONECT    3    5    4    2                                                  
CONECT    4    3                                                            
CONECT    5    3   16    6   38                                             
CONECT    6    7    5   39   40                                             
CONECT    7    8   15   22    6                                             
CONECT    8   10    7    9                                                  
CONECT    9    8                                                            
CONECT   10    8   34   11                                                  
CONECT   11   12   10   41   42                                             
CONECT   12   22   13   11   43                                             
CONECT   13   14   12   44   45                                             
CONECT   14   13   15   20                                                  
CONECT   15    7   14   16                                                  
CONECT   16   18   17   15    5                                             
CONECT   17   16   46                                                       
CONECT   18   16   19   47   48                                             
CONECT   19   20   18   49   50                                             
CONECT   20   21   14   19                                                  
CONECT   21   20                                                            
CONECT   22   28    7   12   23                                             
CONECT   23   22   24   51   52                                             
CONECT   24   23   25                                                       
CONECT   25   24   27   26                                                  
CONECT   26   25   53   54   55                                             
CONECT   27   25                                                            
CONECT   28   22   29   56   57                                             
CONECT   29   28   30   58   59                                             
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   34   30   33   60                                             
CONECT   33   32   61   62   63                                             
CONECT   34   10   32   64   65                                             
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    6                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   34                                                            
CONECT   65   34                                                            
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
   -3.0048    1.5776   -5.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    1.7966   -3.9908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148    1.2364   -3.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057    0.5908   -3.8118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    1.4935   -1.8264 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7610    1.7661   -1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341    0.5980   -0.2405 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7011    1.0260    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871    1.9402    1.4808 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.3629    2.2065 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.8814    2.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -1.2909    0.5579 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1231   -2.3282    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126   -1.7105   -0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509   -0.3877   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    0.2981   -1.0745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5603    0.7678    0.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163   -0.6850   -1.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -1.9596   -1.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763   -2.5999   -0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -3.8130   -0.4463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.0307   -0.3801 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2714   -0.5252   -1.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030   -1.2717   -1.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -1.7148   -3.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692   -2.4824   -2.9822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880   -1.5208   -4.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.9309   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    2.1400    0.9141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.8522    2.3985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3441    1.3213    2.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.2139    3.3545 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7036    2.6390    4.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1857    1.0363    3.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988    2.0184   -5.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0589    0.5073   -5.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    2.0688   -5.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7671    2.3957   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    1.9014   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923    2.7276   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7264   -0.7610    2.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316   -1.6576    2.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -1.8211    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2768   -2.9334   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -3.0289    0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    1.3757    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247   -0.9802   -2.8100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5773   -0.2256   -2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4136   -2.6767   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -1.7559   -0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716   -1.1634   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    0.3273   -2.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -3.3479   -2.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570   -1.8329   -2.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4678   -2.8378   -3.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5425    1.3779   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579    0.3106    0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8926    2.8473    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    2.7045    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    3.0786    2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.8198    5.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    3.4727    4.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    2.9607    5.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    1.4085    3.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.3026    4.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  8  1  0
  7  8  1  0
 18 16  1  0
  8  9  2  0
 14 13  1  0
 10 34  1  0
 15  7  1  0
 22 28  1  0
  7 22  1  0
 28 29  1  0
 22 12  1  0
 29 30  1  0
 12 13  1  0
 34 32  1  0
 32 30  1  0
 14 15  2  0
 30 31  2  0
 20 21  2  0
 32 33  1  0
  5  3  1  0
  7  6  1  6
 16 17  1  1
 15 16  1  0
  3  4  2  0
 16  5  1  0
  3  2  1  0
  6  5  1  0
  2  1  1  0
 14 20  1  0
 22 23  1  6
 12 11  1  0
 23 24  1  0
 20 19  1  0
 24 25  1  0
 11 10  1  0
 25 27  2  0
 19 18  1  0
 25 26  1  0
 19 49  1  0
 19 50  1  0
 18 47  1  0
 18 48  1  0
 12 43  1  1
 13 44  1  0
 13 45  1  0
  6 39  1  0
  6 40  1  0
  5 38  1  6
 11 41  1  0
 11 42  1  0
 34 64  1  0
 34 65  1  0
 28 56  1  0
 28 57  1  0
 29 58  1  0
 29 59  1  0
 32 60  1  6
 33 61  1  0
 33 62  1  0
 33 63  1  0
 17 46  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
 23 51  1  0
 23 52  1  0
 26 53  1  0
 26 54  1  0
 26 55  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₁NO₈

Average Mass

473.5220 Da

Monoisotopic Mass

473.20497 Da

IUPAC Name

methyl (1S,2R,6R,10S,16S,17R)-2-[(acetyloxy)methyl]-16-hydroxy-6-methyl-5,13,20-trioxo-8-azapentacyclo[10.6.1.1^{1,8}.0^{2,10}.0^{16,19}]icos-12(19)-ene-17-carboxylate

Traditional Name

methyl (1S,2R,6R,10S,16S,17R)-2-[(acetyloxy)methyl]-16-hydroxy-6-methyl-5,13,20-trioxo-8-azapentacyclo[10.6.1.1^{1,8}.0^{2,10}.0^{16,19}]icos-12(19)-ene-17-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C3=C(C(=O)C([H])([H])C1([H])[H])C([H])([H])[C@]1([H])C([H])([H])N4C(=O)[C@@]3(C([H])([H])[C@@]2([H])C(=O)OC([H])([H])[H])[C@@]1(C([H])([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])C4([H])[H]

InChI Identifier

InChI=1S/C25H31NO8/c1-13-10-26-11-15-8-16-19(29)5-7-25(32)17(21(30)33-3)9-24(20(16)25,22(26)31)23(15,6-4-18(13)28)12-34-14(2)27/h13,15,17,32H,4-12H2,1-3H3/t13-,15-,17+,23-,24+,25+/m1/s1

InChI Key

NPAVGJJJWDWCDN-WGFUZAEVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD at 300 K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD at 300 K, 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 teijsmanii	JEOL database	Morita, H., et al, Org. Lett. 7, 459 (2005)

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	0.54	ALOGPS
logP	-0.27	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	0.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	127.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.09 m³·mol⁻¹	ChemAxon
Polarizability	48.16 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

Morita, H., et al. (2005). Morita, H., et al, Org. Lett. 7, 459 (2005). Org. Lett..

Showing NP-Card for daphmanidin D (NP0038898)

MOL for NP0038898 (daphmanidin D)

3D MOL for NP0038898 (daphmanidin D)

3D SDF for NP0038898 (daphmanidin D)

3D-SDF for NP0038898 (daphmanidin D)

PDB for NP0038898 (daphmanidin D)

3D PDB for NP0038898 (daphmanidin D)

SMILES for NP0038898 (daphmanidin D)

INCHI for NP0038898 (daphmanidin D)

Structure for NP0038898 (daphmanidin D)

3D Structure for NP0038898 (daphmanidin D)