NP-MRD: Showing NP-Card for daphtenidine D (NP0029632)

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Record Information

Version

2.0

Created at

2021-06-19 21:12:44 UTC

Updated at

2021-06-29 23:57:07 UTC

NP-MRD ID

NP0029632

Secondary Accession Numbers

None

Natural Product Identification

Common Name

daphtenidine D

Provided By

JEOL Database JEOL Logo

Description

daphtenidine D is found in Daphniphyllum teijsmannii. daphtenidine D was first documented in 2006 (Kubota, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123123D          

 70 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123123D          

 70 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0029632

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12N3C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(C3([H])[H])C([H])([H])C([H])([H])C3=C4C(=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]214)C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H35NO7/c1-14-11-28-12-18-7-5-17-6-8-19-20(24(31)33-4)10-26(23(17)19)25(18,13-34-15(2)29)22(35-16(3)30)9-21(14)27(26,28)32/h14,18,21-22,32H,5-13H2,1-4H3/t14-,18+,21+,22+,25+,26+,27+/m1/s1

> <INCHI_KEY>
VBYDVWUWBREDSJ-PDMPGNOASA-N

> <FORMULA>
C27H35NO7

> <MOLECULAR_WEIGHT>
485.577

> <EXACT_MASS>
485.241352471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.49436623961069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1S,10R,14S,15S,17S,18R,19S)-17-(acetyloxy)-18-[(acetyloxy)methyl]-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosa-3,7(20)-diene-3-carboxylate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.297016473999999

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.604219150480066

> <JCHEM_PKA_STRONGEST_BASIC>
10.581876138569125

> <JCHEM_POLAR_SURFACE_AREA>
102.37000000000002

> <JCHEM_REFRACTIVITY>
126.20689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,10R,14S,15S,17S,18R,19S)-17-(acetyloxy)-18-[(acetyloxy)methyl]-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosa-3,7(20)-diene-3-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 75  0  0  0  0  0  0  0  0999 V2000
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   -3.4578    2.3475    4.1017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622    1.9650    3.9905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    2.0081    4.8789 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6994    1.2966    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1483    1.4426    1.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794    0.8501   -0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    0.4604   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    0.7606    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.6321    0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4678    1.0659    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.6431   -0.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.4302    0.2376    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9225   -2.7145    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724   -4.0417    0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969   -2.2245    2.4244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010   -0.7956    0.3999 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7730   -1.9518    1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474   -1.9643    2.5459 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2570    1.4488   -1.5798 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5134   -0.7697    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5265   -3.8447    5.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262   -1.9526   -1.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -1.7278   -2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063   -2.1724   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -0.6147   -2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2574    0.5635   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1709   -0.0137   -3.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -0.1394   -2.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    3.3529   -2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    2.0467   -3.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983    1.8340   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    3.7821    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    4.4023   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    4.2902   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
 34 33  1  0
  3  4  2  0
 16 17  1  0
 17 22  1  0
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  2  1  1  0
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 10  6  1  0
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 10  9  2  0
 31 28  1  0
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 14 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.805   2.844   5.394  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.458   2.348   4.102  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.162   1.965   3.990  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.324   2.008   4.879  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.868   1.474   2.637  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.699   1.297   1.615  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.148   1.443   1.317  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.279   0.850  -0.104  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.875   0.460  -0.494  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.018   0.761   0.479  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.533   0.632   0.736  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.468   1.066   2.259  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.300   1.643  -0.126  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.186   2.959   0.129  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.810   1.639   0.190  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.430   0.238   0.342  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.497  -0.856   0.875  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.051  -2.137   0.495  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.922  -2.715   1.369  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.372  -4.042   0.841  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.297  -2.224   2.424  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.001  -0.796   0.400  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.773  -1.952   1.127  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.547  -1.964   2.546  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.045  -3.105   3.093  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.152  -2.915   4.566  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.225  -4.131   2.486  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.137  -1.033  -1.170  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.562  -1.338  -1.711  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.575  -0.192  -1.794  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.519   0.073  -2.021  0.00  0.00           C+0
HETATM   32  N   UNK     0       0.257   1.449  -1.580  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.308   2.354  -2.096  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.422   2.372  -1.033  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.869   3.795  -0.705  0.00  0.00           C+0
HETATM   36  H   UNK     0      -3.668   2.067   6.153  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.861   3.127   5.376  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.213   3.732   5.636  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.769   0.887   2.027  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.453   2.494   1.322  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.690   1.591  -0.798  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.939  -0.025  -0.096  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.208   1.913   2.421  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.130   0.272   2.925  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.946   3.034  -0.476  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.017   2.209   1.103  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.906  -0.110  -0.582  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.288   0.322   1.025  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.513  -0.770   1.967  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.505  -4.676   0.639  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.994  -4.538   1.591  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.962  -3.897  -0.068  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.855  -1.852   1.005  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.501  -2.912   0.673  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.886  -2.124   4.742  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.802  -2.668   5.039  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.527  -3.845   5.004  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.426  -1.953  -1.391  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.446  -1.728  -2.733  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.006  -2.172  -1.156  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.505  -0.615  -2.196  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.257   0.564  -2.520  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.171  -0.014  -3.059  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.589  -0.139  -2.096  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.876   3.353  -2.237  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.687   2.047  -3.078  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.298   1.834  -1.414  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.663   3.782   0.049  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.046   4.402  -0.316  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.261   4.290  -1.599  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    6   12    3                                                  
CONECT    6   10    7    5                                                  
CONECT    7    8    6   39   40                                             
CONECT    8    7    9   41   42                                             
CONECT    9   10   30    8                                                  
CONECT   10   11    6    9                                                  
CONECT   11   22   13   10   12                                             
CONECT   12    5   11   43   44                                             
CONECT   13   11   15   32   14                                             
CONECT   14   13   45                                                       
CONECT   15   13   16   34   46                                             
CONECT   16   17   15   47   48                                             
CONECT   17   16   22   18   49                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   50   51   52                                             
CONECT   21   19                                                            
CONECT   22   17   11   23   28                                             
CONECT   23   22   24   53   54                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   55   56   57                                             
CONECT   27   25                                                            
CONECT   28   31   29   22   58                                             
CONECT   29   28   30   59   60                                             
CONECT   30    9   29   61   62                                             
CONECT   31   28   32   63   64                                             
CONECT   32   13   33   31                                                  
CONECT   33   34   32   65   66                                             
CONECT   34   33   15   35   67                                             
CONECT   35   34   68   69   70                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   20                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
CONECT   63   31                                                            
CONECT   64   31                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
CONECT   67   34                                                            
CONECT   68   35                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

RDKit          3D

70 75  0  0  0  0  0  0  0  0999 V2000
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   -2.0185    0.7606    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331    0.6321    0.7359 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4678    1.0659    2.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.6431   -0.1260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1864    2.9595    0.1285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    1.6385    0.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4302    0.2376    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 41  1  0
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  7 39  1  0
  7 40  1  0
 34 67  1  6
 35 68  1  0
 35 69  1  0
 35 70  1  0
 33 65  1  0
 33 66  1  0
 31 63  1  0
 31 64  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 30 62  1  0
 28 58  1  1
 16 47  1  0
 16 48  1  0
 15 46  1  1
 23 53  1  0
 23 54  1  0
 17 49  1  1
 20 50  1  0
 20 51  1  0
 20 52  1  0
 26 55  1  0
 26 56  1  0
 26 57  1  0
 14 45  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₃₅NO₇

Average Mass

485.5770 Da

Monoisotopic Mass

485.24135 Da

IUPAC Name

methyl (1S,10R,14S,15S,17S,18R,19S)-17-(acetyloxy)-18-[(acetyloxy)methyl]-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosa-3,7(20)-diene-3-carboxylate

Traditional Name

methyl (1S,10R,14S,15S,17S,18R,19S)-17-(acetyloxy)-18-[(acetyloxy)methyl]-19-hydroxy-14-methyl-12-azahexacyclo[10.6.1.1^{1,4}.0^{10,18}.0^{15,19}.0^{7,20}]icosa-3,7(20)-diene-3-carboxylate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12N3C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1(C([H])([H])OC(=O)C([H])([H])[H])[C@]([H])(C3([H])[H])C([H])([H])C([H])([H])C3=C4C(=C(C(=O)OC([H])([H])[H])C([H])([H])[C@@]214)C([H])([H])C3([H])[H]

InChI Identifier

InChI=1S/C27H35NO7/c1-14-11-28-12-18-7-5-17-6-8-19-20(24(31)33-4)10-26(23(17)19)25(18,13-34-15(2)29)22(35-16(3)30)9-21(14)27(26,28)32/h14,18,21-22,32H,5-13H2,1-4H3/t14-,18+,21+,22+,25+,26+,27+/m1/s1

InChI Key

VBYDVWUWBREDSJ-PDMPGNOASA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, 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 teijsmannii	JEOL database	Kubota, T., et al, Tetrahedron 62, 4743 (2006)

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	2.17	ALOGPS
logP	1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	12.6	ChemAxon
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	102.37 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.21 m³·mol⁻¹	ChemAxon
Polarizability	51.49 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Kubota, T., et al. (2006). Kubota, T., et al, Tetrahedron 62, 4743 (2006). Tetrahedron.

Showing NP-Card for daphtenidine D (NP0029632)

MOL for NP0029632 (daphtenidine D)

3D MOL for NP0029632 (daphtenidine D)

3D SDF for NP0029632 (daphtenidine D)

3D-SDF for NP0029632 (daphtenidine D)

PDB for NP0029632 (daphtenidine D)

3D PDB for NP0029632 (daphtenidine D)

SMILES for NP0029632 (daphtenidine D)

INCHI for NP0029632 (daphtenidine D)

Structure for NP0029632 (daphtenidine D)

3D Structure for NP0029632 (daphtenidine D)