NP-MRD: Showing NP-Card for caesalpine D (NP0042455)

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Record Information

Version

2.0

Created at

2021-06-21 00:06:52 UTC

Updated at

2021-06-30 00:17:32 UTC

NP-MRD ID

NP0042455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caesalpine D

Provided By

JEOL Database JEOL Logo

Description

caesalpine D is found in Caesalpinia minax. caesalpine D was first documented in 2013 (Zhao, P., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102063D          

 66 69  0  0  0  0            999 V2000
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    1.1763   -3.6527   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102063D          

 66 69  0  0  0  0            999 V2000
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    4.1262    1.6414    0.4012 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.2700   -0.9232    5.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9644    0.0849   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7423   -0.5645   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.7297   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.9212   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 28  1  0  0  0  0
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  9  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3=C(C([H])=C4OC([H])=C([H])C4=C3C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11-12,20,22-23,30H,8,10H2,1-7H3/t20-,22-,23-,25-,26+/m0/s1

> <INCHI_KEY>
JEQXSBQFTLPLPR-UYJNAKFGSA-N

> <FORMULA>
C26H32O8

> <MOLECULAR_WEIGHT>
472.534

> <EXACT_MASS>
472.20971799

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61411930416811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,7R,8S,9S)-3,8-bis(acetyloxy)-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-9-yl acetate

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.079880873333334

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.882659604788053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.877491174452279

> <JCHEM_POLAR_SURFACE_AREA>
112.27000000000001

> <JCHEM_REFRACTIVITY>
120.33139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,7R,8S,9S)-3,8-bis(acetyloxy)-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 69  0  0  0  0  0  0  0  0999 V2000
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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  C   UNK     0       2.130  -4.775  -1.464  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.176  -3.653  -1.737  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.532  -3.534  -2.769  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.134  -2.818  -0.672  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.329  -1.618  -0.780  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.239  -1.404   0.625  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.283  -0.388   1.478  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.209  -0.277   2.798  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.181  -1.177   3.216  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.741  -1.194   4.456  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.645  -2.205   4.468  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.673  -2.835   3.246  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.722  -2.170   2.419  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.268  -2.304   1.086  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.838  -3.374   0.188  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.293   0.687   0.955  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.350   1.865   0.563  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.257   1.220   2.074  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.969   0.100   2.659  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.313   0.220   3.973  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.000  -1.027   4.435  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.098   1.196   4.675  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.287   2.219   1.534  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.126   1.641   0.401  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.304   1.080  -0.794  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.356   0.346  -1.685  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.785   2.252  -1.656  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.169   0.096  -0.249  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.918  -1.050   0.242  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.171  -0.436  -1.326  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.847  -0.851  -2.534  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.125  -0.738  -3.684  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.923  -1.244  -4.846  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.006  -0.253  -3.769  0.00  0.00           O+0
HETATM   35  H   UNK     0       3.127  -4.373  -1.266  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.775  -5.364  -0.614  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.186  -5.425  -2.342  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.499  -1.781  -1.479  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.115   0.488   3.494  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.177  -2.347   5.398  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.305  -3.671   2.982  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.084  -4.136  -0.029  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.212  -2.942  -0.745  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.686  -3.883   0.657  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.409   1.581  -0.173  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.209   2.223   1.439  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.871   2.738   0.181  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.678   1.737   2.849  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.913  -1.184   3.854  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.270  -0.923   5.489  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.326  -1.881   4.330  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.971   2.510   2.340  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.795   3.140   1.207  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.817   2.419   0.049  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.763   0.848   0.815  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.964   0.085  -2.670  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.224   0.993  -1.870  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.742  -0.565  -1.216  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.611   2.730  -2.197  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.067   1.921  -2.411  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.330   3.051  -1.073  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.070  -0.942   1.199  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.499   0.387  -1.585  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.263  -1.370  -5.709  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.708  -0.526  -5.094  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.358  -2.218  -4.608  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5   30    6    4   38                                             
CONECT    6    5    7   14                                                  
CONECT    7   16    6    8                                                  
CONECT    8    9    7   39                                                  
CONECT    9   13   10    8                                                  
CONECT   10   11    9                                                       
CONECT   11   12   10   40                                                  
CONECT   12   13   11   41                                                  
CONECT   13    9   12   14                                                  
CONECT   14    6   15   13                                                  
CONECT   15   14   42   43   44                                             
CONECT   16    7   18   28   17                                             
CONECT   17   16   45   46   47                                             
CONECT   18   16   19   23   48                                             
CONECT   19   18   20                                                       
CONECT   20   19   22   21                                                  
CONECT   21   20   49   50   51                                             
CONECT   22   20                                                            
CONECT   23   24   18   52   53                                             
CONECT   24   23   25   54   55                                             
CONECT   25   28   26   24   27                                             
CONECT   26   25   56   57   58                                             
CONECT   27   25   59   60   61                                             
CONECT   28   30   25   29   16                                             
CONECT   29   28   62                                                       
CONECT   30   28    5   31   63                                             
CONECT   31   30   32                                                       
CONECT   32   31   34   33                                                  
CONECT   33   32   64   65   66                                             
CONECT   34   32                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    5                                                            
CONECT   39    8                                                            
CONECT   40   11                                                            
CONECT   41   12                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   17                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   27                                                            
CONECT   62   29                                                            
CONECT   63   30                                                            
CONECT   64   33                                                            
CONECT   65   33                                                            
CONECT   66   33                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  138    0
END

RDKit          3D

66 69  0  0  0  0  0  0  0  0999 V2000
    2.1298   -4.7747   -1.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1763   -3.6527   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5320   -3.5343   -2.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1343   -2.8179   -0.6720 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.6181   -0.7804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2390   -1.4040    0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -0.3875    1.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -0.2766    2.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1810   -1.1766    3.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -1.1939    4.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -2.2051    4.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734   -2.8347    3.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7220   -2.1695    2.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -2.3042    1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381   -3.3742    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2926    0.6870    0.9545 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3497    1.8652    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    1.2198    2.0741 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9693    0.1002    2.6587 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    0.2202    3.9725 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0001   -1.0274    4.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    1.1960    4.6754 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.2189    1.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    1.6414    0.4012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    1.0803   -0.7941 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3560    0.3461   -1.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7848    2.2515   -1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1688    0.0964   -0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9185   -1.0495    0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -0.4357   -1.3257 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8467   -0.8508   -2.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -0.7377   -3.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227   -1.2436   -4.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0056   -0.2529   -3.7685 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270   -4.3734   -1.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7752   -5.3635   -0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1861   -5.4245   -2.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992   -1.7814   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.4875    3.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1771   -2.3467    5.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -3.6709    2.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844   -4.1356   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2119   -2.9418   -0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855   -3.8834    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093    1.5813   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    2.2231    1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    2.7379    0.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782    1.7367    2.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9129   -1.1836    3.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9232    5.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3261   -1.8814    4.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9711    2.5102    2.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    3.1404    1.2074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    2.4194    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7633    0.8480    0.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9644    0.0849   -2.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2236    0.9928   -1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423   -0.5645   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    2.7297   -2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.9212   -2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    3.0508   -1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0699   -0.9419    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989    0.3870   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2631   -1.3698   -5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079   -0.5255   -5.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3584   -2.2176   -4.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 13  1  0
 16  7  1  0
 28 30  1  0
 30  5  1  0
  5  6  1  0
 25 28  1  0
 13 12  1  0
 12 11  2  0
 11 10  1  0
 10  9  1  0
 16 18  1  0
 18 19  1  0
  7  6  2  0
 28 29  1  1
  6 14  1  0
  5  4  1  0
 16 28  1  0
 30 31  1  0
  9  8  2  0
 14 15  1  0
  8  7  1  0
 19 20  1  0
 20 22  2  0
 25 26  1  6
 20 21  1  0
 13 14  2  0
 31 32  1  0
 23 24  1  0
 32 34  2  0
 23 18  1  0
 32 33  1  0
 16 17  1  6
  4  2  1  0
 24 25  1  0
  2  1  1  0
 25 27  1  0
  2  3  2  0
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 18 48  1  1
 30 63  1  6
  5 38  1  6
  8 39  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
 17 45  1  0
 17 46  1  0
 17 47  1  0
 27 59  1  0
 27 60  1  0
 27 61  1  0
 12 41  1  0
 11 40  1  0
 29 62  1  0
 15 42  1  0
 15 43  1  0
 15 44  1  0
 21 49  1  0
 21 50  1  0
 21 51  1  0
 33 64  1  0
 33 65  1  0
 33 66  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₆H₃₂O₈

Average Mass

472.5340 Da

Monoisotopic Mass

472.20972 Da

IUPAC Name

(2S,3S,7R,8S,9S)-3,8-bis(acetyloxy)-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-9-yl acetate

Traditional Name

(2S,3S,7R,8S,9S)-3,8-bis(acetyloxy)-7-hydroxy-2,6,6,11-tetramethyl-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),11,13,16-tetraen-9-yl acetate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C3=C(C([H])=C4OC([H])=C([H])C4=C3C([H])([H])[H])[C@@]1(C([H])([H])[H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H32O8/c1-13-17-9-11-31-19(17)12-18-21(13)22(33-15(3)28)23(34-16(4)29)26(30)24(5,6)10-8-20(25(18,26)7)32-14(2)27/h9,11-12,20,22-23,30H,8,10H2,1-7H3/t20-,22-,23-,25-,26+/m0/s1

InChI Key

JEQXSBQFTLPLPR-UYJNAKFGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Caesalpinia minax	JEOL database	Zhao, P., et al, Phytochem. Lett. 6, 606 (2013)

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	3.85	ALOGPS
logP	3.08	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.88	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	112.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	120.33 m³·mol⁻¹	ChemAxon
Polarizability	49.61 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	Yes	ChemAxon

External Links

Not Available

References

General References

Zhao, P., et al. (2013). Zhao, P., et al, Phytochem. Lett. 6, 606 (2013). Phytochem..

Showing NP-Card for caesalpine D (NP0042455)

MOL for NP0042455 (caesalpine D)

3D MOL for NP0042455 (caesalpine D)

3D SDF for NP0042455 (caesalpine D)

3D-SDF for NP0042455 (caesalpine D)

PDB for NP0042455 (caesalpine D)

3D PDB for NP0042455 (caesalpine D)

SMILES for NP0042455 (caesalpine D)

INCHI for NP0042455 (caesalpine D)

Structure for NP0042455 (caesalpine D)

3D Structure for NP0042455 (caesalpine D)