NP-MRD: Showing NP-Card for Lycoposerramine F (NP0026618)

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Record Information

Version

2.0

Created at

2021-06-19 18:27:36 UTC

Updated at

2021-06-29 23:52:16 UTC

NP-MRD ID

NP0026618

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lycoposerramine F

Provided By

JEOL Database JEOL Logo

Description

Lycoposerramine F is found in Huperzia miyoshiana and Lycopodium serratum THUNB.. Lycoposerramine F was first documented in 2003 (Takayama, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120273D          

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M  CHG  2  13   1  14  -1
M  END

     RDKit          3D

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M  END


  Mrv1652306192120273D          

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  1 24  1  0  0  0  0
  9 31  1  0  0  0  0
 19 44  1  0  0  0  0
M  CHG  2  13   1  14  -1
M  END
> <DATABASE_ID>
NP0026618

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12C(=O)C([H])([H])[C@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]11[C@]3(O[H])C([H])([H])C([H])([H])C([H])([H])[N@@+]1([O-])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16-,17-/m1/s1

> <INCHI_KEY>
WMUIASLWVLLWKH-FUYYPAERSA-N

> <FORMULA>
C16H25NO4

> <MOLECULAR_WEIGHT>
295.379

> <EXACT_MASS>
295.178358289

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.675841974640708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,6R,10R,13S,15R)-2,10-dihydroxy-15-methyl-11-oxo-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-6-ium-6-olate

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
-0.14562085733333385

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692871145381268

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.117516143256609

> <JCHEM_PKA_STRONGEST_BASIC>
2.8080918583436474

> <JCHEM_POLAR_SURFACE_AREA>
80.59

> <JCHEM_REFRACTIVITY>
77.5508

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6R,10R,13S,15R)-2,10-dihydroxy-15-methyl-11-oxo-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-6-ium-6-olate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.6739    1.4356    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.6732    0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6560   -0.8354    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.6960    0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6271   -1.5186    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -0.1626    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.4499    3.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.3226    0.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0114   -0.5040    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.7711    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    2.1522   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    1.8608   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.4520   -1.8071 N   0  0  2  0  0  4  0  0  0  0  0  0
    0.8953    0.4179   -2.9586 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0142   -0.5465   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.9918   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3865   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.3674   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3298   -1.4973   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.1069   -0.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2876    1.0276   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    2.5160    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    1.1562   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    1.2243    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    1.0195    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -1.1345   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -1.0561    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -2.7417    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -1.6331    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -2.2855    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.2913    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    2.4698    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.8964    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    3.2194   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    1.6204   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    2.5450   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    1.9977   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -0.2693   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.4006   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.6614   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.1479   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -2.5301   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -3.3708   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.8892   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    2.0817   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.9921   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 15 13  1  0
  8 10  1  0
 20 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 18  4  1  0
 20 21  1  1
  8  6  1  0
  4  3  1  0
  6  5  1  0
  3  2  1  0
 21  2  1  0
  5  4  1  0
  2  1  1  0
  8 20  1  0
  6  7  2  0
 18 17  1  0
  8  9  1  6
 18 20  1  0
 13 14  1  6
 16 15  1  0
  2 25  1  1
 18 19  1  6
 16 40  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
 17 42  1  0
 17 43  1  0
  5 29  1  0
  5 30  1  0
  4 28  1  6
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 32  1  0
 10 33  1  0
 21 45  1  0
 21 46  1  0
  3 26  1  0
  3 27  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 31  1  0
 19 44  1  0
M  CHG  2  13   1  14  -1
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.674   1.436   0.137  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.382   0.673   0.446  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.656  -0.835   0.513  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.372  -1.696   0.532  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.627  -1.519   1.861  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.953  -0.163   1.978  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.936   0.450   3.046  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.167   0.323   0.760  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.011  -0.504   0.846  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.325   1.771   0.870  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.156   2.152  -0.357  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.451   1.861  -1.677  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.116   0.452  -1.807  0.00  0.00           N+1
HETATM   14  O   UNK     0       0.895   0.418  -2.959  0.00  0.00           O-1
HETATM   15  C   UNK     0      -1.014  -0.547  -2.022  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.536  -1.992  -2.089  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.357  -2.386  -0.914  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.488  -1.367  -0.697  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.330  -1.497  -1.862  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.994   0.107  -0.558  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.288   1.028  -0.578  0.00  0.00           C+0
HETATM   22  H   UNK     0       4.495   2.516   0.134  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.079   1.156  -0.842  0.00  0.00           H+0
HETATM   24  H   UNK     0       5.438   1.224   0.893  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.062   1.020   1.434  0.00  0.00           H+0
HETATM   26  H   UNK     0       4.273  -1.135  -0.345  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.263  -1.056   1.401  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.701  -2.742   0.463  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.323  -1.633   2.701  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.854  -2.285   1.978  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.466  -0.291   1.686  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.508   2.470   0.999  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.958   1.896   1.759  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.403   3.219  -0.309  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.114   1.620  -0.326  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.391   2.545  -1.826  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.132   1.998  -2.525  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.474  -0.269  -2.979  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.773  -0.401  -1.254  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.403  -2.661  -2.131  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.012  -2.148  -3.026  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.255  -2.530  -0.021  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.789  -3.371  -1.139  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.946  -0.889  -2.549  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.025   2.082  -0.446  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.747   0.992  -1.574  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    3   21    1   25                                             
CONECT    3    4    2   26   27                                             
CONECT    4   18    3    5   28                                             
CONECT    5    6    4   29   30                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8   10    6   20    9                                             
CONECT    9    8   31                                                       
CONECT   10    8   11   32   33                                             
CONECT   11   12   10   34   35                                             
CONECT   12   13   11   36   37                                             
CONECT   13   15   20   12   14                                             
CONECT   14   13                                                            
CONECT   15   13   16   38   39                                             
CONECT   16   17   15   40   41                                             
CONECT   17   16   18   42   43                                             
CONECT   18    4   17   20   19                                             
CONECT   19   18   44                                                       
CONECT   20   13   21    8   18                                             
CONECT   21   20    2   45   46                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    9                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    4.6739    1.4356    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3819    0.6732    0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6560   -0.8354    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   -1.6960    0.5316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6271   -1.5186    1.8615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9534   -0.1626    1.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9356    0.4499    3.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    0.3226    0.7600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0114   -0.5040    0.8458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3247    1.7711    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1564    2.1522   -0.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    1.8608   -1.6774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158    0.4520   -1.8071 N   0  0  2  0  0  4  0  0  0  0  0  0
    0.8953    0.4179   -2.9586 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0142   -0.5465   -2.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5364   -1.9918   -2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.3865   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.3674   -0.6972 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3298   -1.4973   -1.8624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    0.1069   -0.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2876    1.0276   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    2.5160    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0788    1.1562   -0.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4382    1.2243    0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    1.0195    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2726   -1.1345   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629   -1.0561    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -2.7417    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227   -1.6331    2.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -2.2855    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.2913    1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085    2.4698    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.8964    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    3.2194   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144    1.6204   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    2.5450   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1324    1.9977   -2.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742   -0.2693   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -0.4006   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033   -2.6614   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -2.1479   -3.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2545   -2.5301   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887   -3.3708   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9461   -0.8892   -2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252    2.0817   -0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.9921   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0
 15 13  1  0
  8 10  1  0
 20 13  1  0
 13 12  1  0
 12 11  1  0
 11 10  1  0
 18  4  1  0
 20 21  1  1
  8  6  1  0
  4  3  1  0
  6  5  1  0
  3  2  1  0
 21  2  1  0
  5  4  1  0
  2  1  1  0
  8 20  1  0
  6  7  2  0
 18 17  1  0
  8  9  1  6
 18 20  1  0
 13 14  1  6
 16 15  1  0
  2 25  1  1
 18 19  1  6
 16 40  1  0
 16 41  1  0
 15 38  1  0
 15 39  1  0
 17 42  1  0
 17 43  1  0
  5 29  1  0
  5 30  1  0
  4 28  1  6
 12 36  1  0
 12 37  1  0
 11 34  1  0
 11 35  1  0
 10 32  1  0
 10 33  1  0
 21 45  1  0
 21 46  1  0
  3 26  1  0
  3 27  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  9 31  1  0
 19 44  1  0
M  CHG  2  13   1  14  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₂₅NO₄

Average Mass

295.3790 Da

Monoisotopic Mass

295.17836 Da

IUPAC Name

(1R,2S,6R,10R,13S,15R)-2,10-dihydroxy-15-methyl-11-oxo-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-6-ium-6-olate

Traditional Name

(1R,2S,6R,10R,13S,15R)-2,10-dihydroxy-15-methyl-11-oxo-6-azatetracyclo[8.6.0.0^{1,6}.0^{2,13}]hexadecan-6-ium-6-olate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12C(=O)C([H])([H])[C@]3([H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]11[C@]3(O[H])C([H])([H])C([H])([H])C([H])([H])[N@@+]1([O-])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C16H25NO4/c1-11-8-12-9-13(18)15(20)5-3-7-17(21)6-2-4-14(12,19)16(15,17)10-11/h11-12,19-20H,2-10H2,1H3/t11-,12+,14+,15+,16-,17-/m1/s1

InChI Key

WMUIASLWVLLWKH-FUYYPAERSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Huperzia miyoshiana	Plant	KNApSAcK
Huperzia serrata	JEOL database	Takayama, H., et al, Chem. Pharm. Bull. 51, 1163 (2003)

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	-0.22	ALOGPS
logP	-0.15	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.12	ChemAxon
pKa (Strongest Basic)	2.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.59 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	77.55 m³·mol⁻¹	ChemAxon
Polarizability	30.68 Å³	ChemAxon
Number of Rings	4	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

Takayama, H., et al. (2003). Takayama, H., et al, Chem. Pharm. Bull. 51, 1163 (2003). Chem. Pharm. Bull..

Showing NP-Card for Lycoposerramine F (NP0026618)

MOL for NP0026618 (Lycoposerramine F)

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3D-SDF for NP0026618 (Lycoposerramine F)

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Structure for NP0026618 (Lycoposerramine F)

3D Structure for NP0026618 (Lycoposerramine F)