NP-MRD: Showing NP-Card for flueggine B (NP0040755)

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Record Information

Version

2.0

Created at

2021-06-20 22:49:52 UTC

Updated at

2021-06-30 00:14:50 UTC

NP-MRD ID

NP0040755

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flueggine B

Provided By

JEOL Database JEOL Logo

Description

flueggine B is found in Flueggea virosa. flueggine B was first documented in 2011 (Zhao, B.-X., et al.). Based on a literature review very few articles have been published on (1R,2R,7S,14R)-14-hydroxy-10-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.0¹,⁵.0⁹,¹³]Tetradec-4-en-7-yl]-12-oxa-6-azatetracyclo[5.5.2.0¹,⁹.0²,⁶]Tetradec-9-en-11-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100493D          

 59 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100493D          

 59 66  0  0  0  0            999 V2000
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   -2.9384    1.4013    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2931   -3.8569    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -3.9220   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2391    3.3418   -3.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
 14 13  1  0  0  0  0
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 14  8  1  0  0  0  0
 11 12  1  0  0  0  0
 22 18  1  0  0  0  0
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  5  4  1  0  0  0  0
 23 31  1  0  0  0  0
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  5  6  1  0  0  0  0
 25  4  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 14 18  1  0  0  0  0
  8  7  2  0  0  0  0
  7 16  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
  2 26  1  0  0  0  0
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  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 16 17  2  0  0  0  0
  2  1  2  0  0  0  0
 19 20  1  0  0  0  0
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 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040755

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])[C@@]23OC(=O)C(=C2C([H])([H])[C@]1([H])N1C([H])([H])C([H])([H])C([H])([H])[C@]31[H])[C@@]1([H])C([H])([H])C2=C([H])C(=O)O[C@@]22C([H])([H])[C@]1([H])N1C([H])([H])C([H])([H])C([H])([H])[C@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H28N2O5/c27-17-11-24-14(9-15(17)25-5-2-4-19(24)25)21(22(29)31-24)13-7-12-8-20(28)30-23(12)10-16(13)26-6-1-3-18(23)26/h8,13,15-19,27H,1-7,9-11H2/t13-,15-,16-,17+,18+,19+,23-,24+/m0/s1

> <INCHI_KEY>
GYFLIUREPGOABK-SQPODASISA-N

> <FORMULA>
C24H28N2O5

> <MOLECULAR_WEIGHT>
424.497

> <EXACT_MASS>
424.19982201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.600457222038905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,7S,14R)-14-hydroxy-10-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradec-4-en-7-yl]-12-oxa-6-azatetracyclo[5.5.2.0^{1,9}.0^{2,6}]tetradec-9-en-11-one

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.6666751773333333

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.886550823233378

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.26149765797867

> <JCHEM_PKA_STRONGEST_BASIC>
9.492948873912038

> <JCHEM_POLAR_SURFACE_AREA>
79.31

> <JCHEM_REFRACTIVITY>
110.69699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,7S,14R)-14-hydroxy-10-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradec-4-en-7-yl]-12-oxa-6-azatetracyclo[5.5.2.0^{1,9}.0^{2,6}]tetradec-9-en-11-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 59 66  0  0  0  0  0  0  0  0999 V2000
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 16 15  1  0
 14 15  1  6
 22 10  1  0
  7  6  1  0
 18 19  1  0
 27 28  1  0
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 29 30  1  0
 30 31  1  0
 16 17  2  0
  2  1  2  0
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 25 24  1  0
 23 24  1  0
 18 43  1  6
  6 35  1  6
 20 21  1  0
 27 53  1  6
  9 36  1  0
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 24 51  1  0
 24 52  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0      -3.352   1.544   3.435  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.938   1.401   2.300  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.888   0.119   1.591  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.366   0.377   0.397  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.049  -0.527  -0.753  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.766  -0.086  -1.518  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.496  -0.791  -1.090  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.894  -1.451  -0.002  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.283  -1.763   1.330  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.351  -2.522   2.177  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.721  -3.832   1.403  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.727  -4.547   2.125  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.249  -3.489  -0.009  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.292  -1.957  -0.152  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.684  -1.537  -1.442  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.651  -0.856  -2.018  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.682  -0.358  -3.128  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.182  -1.395   0.989  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.384   0.118   1.030  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.542   0.396   2.514  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.539  -0.556   3.143  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.637  -1.773   2.330  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.566   1.474  -1.486  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.574   1.977  -0.038  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.055   1.830   0.267  0.00  0.00           C+0
HETATM   26  O   UNK     0      -2.440   2.392   1.504  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.704   2.445  -0.982  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.892   3.958  -0.965  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.555   4.358  -2.387  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.387   3.446  -2.711  0.00  0.00           C+0
HETATM   31  N   UNK     0      -1.745   2.153  -2.100  0.00  0.00           N+0
HETATM   32  H   UNK     0      -3.221  -0.811   2.013  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.999  -1.575  -0.443  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.893  -0.469  -1.454  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.934  -0.380  -2.565  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.594  -2.406   1.205  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.030  -0.846   1.835  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.963  -2.779   3.170  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.849  -4.491   1.326  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.293  -3.857   2.529  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.588  -3.922  -0.772  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.240  -3.922  -0.192  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.179  -1.850   0.904  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.263   0.435   0.461  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.516   0.665   0.648  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.561   0.153   2.840  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.340   1.442   2.764  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.781  -0.762   4.190  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.545  -0.100   3.110  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.365   1.739  -2.001  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.252   3.023   0.039  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.069   1.405   0.639  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.668   1.974  -1.213  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.912   4.244  -0.691  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.203   4.449  -0.268  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.402   4.154  -3.053  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.296   5.417  -2.470  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.471   3.871  -2.280  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.239   3.342  -3.790  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   26    1                                                  
CONECT    3    4    2   32                                                  
CONECT    4    5   25    3                                                  
CONECT    5    4    6   33   34                                             
CONECT    6   23    5    7   35                                             
CONECT    7    8   16    6                                                  
CONECT    8   14    9    7                                                  
CONECT    9    8   10   36   37                                             
CONECT   10   11    9   22   38                                             
CONECT   11   10   13   12   39                                             
CONECT   12   11   40                                                       
CONECT   13   14   11   41   42                                             
CONECT   14   13    8   18   15                                             
CONECT   15   16   14                                                       
CONECT   16    7   15   17                                                  
CONECT   17   16                                                            
CONECT   18   22   14   19   43                                             
CONECT   19   18   20   44   45                                             
CONECT   20   19   21   46   47                                             
CONECT   21   22   20   48   49                                             
CONECT   22   21   18   10                                                  
CONECT   23    6   31   24   50                                             
CONECT   24   25   23   51   52                                             
CONECT   25   27    4   26   24                                             
CONECT   26    2   25                                                       
CONECT   27   25   31   28   53                                             
CONECT   28   27   29   54   55                                             
CONECT   29   28   30   56   57                                             
CONECT   30   29   31   58   59                                             
CONECT   31   23   27   30                                                  
CONECT   32    3                                                            
CONECT   33    5                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   21                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   29                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

RDKit          3D

59 66  0  0  0  0  0  0  0  0999 V2000
   -3.3520    1.5443    3.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9384    1.4013    2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.1188    1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3656    0.3774    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.5267   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -0.0864   -1.5175 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4955   -0.7913   -1.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -1.4510   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2833   -1.7627    1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3510   -2.5220    2.1772 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7212   -3.8317    1.4034 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7268   -4.5466    2.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -3.4893   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2918   -1.9569   -0.1520 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6835   -1.5370   -1.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -0.8564   -2.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819   -0.3576   -3.1279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -1.3955    0.9887 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3836    0.1181    1.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.3961    2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5390   -0.5558    3.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -1.7726    2.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663    1.4737   -1.4864 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5736    1.9771   -0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547    1.8297    0.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4403    2.3919    1.5042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    2.4445   -0.9822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8921    3.9581   -0.9646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    4.3577   -2.3869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    3.4460   -2.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7449    2.1534   -2.1003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214   -0.8114    2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -1.5753   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8933   -0.4687   -1.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.3796   -2.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -2.4058    1.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298   -0.8460    1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9628   -2.7785    3.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493   -4.4906    1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2931   -3.8569    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -3.9220   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -3.9220   -0.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794   -1.8496    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2626    0.4350    0.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.6654    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5608    0.1532    2.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396    1.4417    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -0.7620    4.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445   -0.0995    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647    1.7393   -2.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    3.0231    0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    1.4052    0.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683    1.9742   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    4.2444   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2029    4.4487   -0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4024    4.1538   -3.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    5.4170   -2.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    3.8708   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391    3.3418   -3.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0
 21 22  1  0
 14 13  1  0
 11 13  1  0
 14  8  1  0
 11 12  1  0
 22 18  1  0
  6 23  1  0
  5  4  1  0
 23 31  1  0
 25 27  1  0
  5  6  1  0
 25  4  1  0
  9  8  1  0
  9 10  1  0
 14 18  1  0
  8  7  2  0
  7 16  1  0
  4  3  2  0
  3  2  1  0
  2 26  1  0
 25 26  1  1
 31 27  1  0
 16 15  1  0
 14 15  1  6
 22 10  1  0
  7  6  1  0
 18 19  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 16 17  2  0
  2  1  2  0
 19 20  1  0
 25 24  1  0
 23 24  1  0
 18 43  1  6
  6 35  1  6
 20 21  1  0
 27 53  1  6
  9 36  1  0
  9 37  1  0
 10 38  1  1
 19 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 21 49  1  0
 11 39  1  6
 13 41  1  0
 13 42  1  0
 12 40  1  0
 23 50  1  6
  5 33  1  0
  5 34  1  0
  3 32  1  0
 28 54  1  0
 28 55  1  0
 29 56  1  0
 29 57  1  0
 30 58  1  0
 30 59  1  0
 24 51  1  0
 24 52  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₈N₂O₅

Average Mass

424.4970 Da

Monoisotopic Mass

424.19982 Da

IUPAC Name

(1R,2R,7S,14R)-14-hydroxy-10-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradec-4-en-7-yl]-12-oxa-6-azatetracyclo[5.5.2.0^{1,9}.0^{2,6}]tetradec-9-en-11-one

Traditional Name

(1R,2R,7S,14R)-14-hydroxy-10-[(1S,7R,8S,13R)-3-oxo-2-oxa-9-azatetracyclo[6.5.1.0^{1,5}.0^{9,13}]tetradec-4-en-7-yl]-12-oxa-6-azatetracyclo[5.5.2.0^{1,9}.0^{2,6}]tetradec-9-en-11-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])[C@@]23OC(=O)C(=C2C([H])([H])[C@]1([H])N1C([H])([H])C([H])([H])C([H])([H])[C@]31[H])[C@@]1([H])C([H])([H])C2=C([H])C(=O)O[C@@]22C([H])([H])[C@]1([H])N1C([H])([H])C([H])([H])C([H])([H])[C@]21[H]

InChI Identifier

InChI=1S/C24H28N2O5/c27-17-11-24-14(9-15(17)25-5-2-4-19(24)25)21(22(29)31-24)13-7-12-8-20(28)30-23(12)10-16(13)26-6-1-3-18(23)26/h8,13,15-19,27H,1-7,9-11H2/t13-,15-,16-,17+,18+,19+,23-,24+/m0/s1

InChI Key

GYFLIUREPGOABK-SQPODASISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Flueggea virosa	JEOL database	Zhao, B.-X., et al, Org. Lett. 13, 3888 (2011)

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	1.09	ALOGPS
logP	0.67	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	9.49	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	79.31 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	110.7 m³·mol⁻¹	ChemAxon
Polarizability	43.6 Å³	ChemAxon
Number of Rings	8	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53483401

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhao, B.-X., et al. (2011). Zhao, B.-X., et al, Org. Lett. 13, 3888 (2011). Org. Lett..

Showing NP-Card for flueggine B (NP0040755)

MOL for NP0040755 (flueggine B)

3D MOL for NP0040755 (flueggine B)

3D SDF for NP0040755 (flueggine B)

3D-SDF for NP0040755 (flueggine B)

PDB for NP0040755 (flueggine B)

3D PDB for NP0040755 (flueggine B)

SMILES for NP0040755 (flueggine B)

INCHI for NP0040755 (flueggine B)

Structure for NP0040755 (flueggine B)

3D Structure for NP0040755 (flueggine B)