NP-MRD: Showing NP-Card for procumbenoside D (NP0037436)

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Record Information

Version

2.0

Created at

2021-06-20 20:21:40 UTC

Updated at

2021-06-30 00:09:38 UTC

NP-MRD ID

NP0037436

Secondary Accession Numbers

None

Natural Product Identification

Common Name

procumbenoside D

Provided By

JEOL Database JEOL Logo

Description

procumbenoside D is found in Justicia procumbens. procumbenoside D was first documented in 2008 (Liu, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122213D          

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M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0037436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C(C(=O)OC3([H])[H])=C(C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[H])C3=C2C([H])=C2OC([H])([H])OC2=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H26O12/c1-33-15-4-3-11(5-16(15)34-2)20-12-6-17-18(37-10-36-17)7-13(12)25(14-9-35-26(32)21(14)20)39-27-24(31)23(30)22(29)19(8-28)38-27/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1

> <INCHI_KEY>
DWJNGPRCFIKVDE-WBYCZGBQSA-N

> <FORMULA>
C27H26O12

> <MOLECULAR_WEIGHT>
542.493

> <EXACT_MASS>
542.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
54.54016652895845

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(3,4-dimethoxyphenyl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,10,15-pentaen-12-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.900909721333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.031192485639416

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.176764736287335

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109234741293

> <JCHEM_POLAR_SURFACE_AREA>
162.6

> <JCHEM_REFRACTIVITY>
131.0429

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(3,4-dimethoxyphenyl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,10,15-pentaen-12-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -6.038   1.934  -4.398  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.636   2.128  -4.280  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.010   1.559  -3.203  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.644   0.803  -2.215  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.905   0.241  -1.166  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.515   0.413  -1.087  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.740  -0.196   0.005  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.512   0.505   1.192  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.783  -0.017   2.240  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.232  -1.283   2.152  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.456  -1.778   3.229  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.852  -1.411   3.189  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.596  -2.456   2.550  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.999  -2.199   2.490  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.654  -3.350   1.713  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.069  -3.189   1.660  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.592  -2.066   3.903  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.974  -1.692   3.891  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.833  -0.987   4.674  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.276  -0.949   6.040  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.325  -1.229   4.645  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.674  -0.113   5.275  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.460  -2.072   1.006  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.026  -3.396   0.922  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.199  -4.125  -0.223  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.890  -3.601  -1.279  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.401  -2.321  -1.247  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.208  -1.518  -0.095  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.006  -4.477  -2.313  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.311  -5.621  -1.776  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.215  -5.400  -0.451  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.735   0.952   3.351  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.505   2.062   2.854  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.965   1.844   1.585  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.622   2.631   0.936  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.880   1.171  -2.078  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.624   1.754  -3.108  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.923   2.469  -4.049  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.098   3.869  -3.830  0.00  0.00           C+0
HETATM   40  H   UNK     0      -6.571   2.379  -3.551  0.00  0.00           H+0
HETATM   41  H   UNK     0      -6.283   0.872  -4.507  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.372   2.447  -5.305  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.715   0.630  -2.226  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.426  -0.339  -0.407  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.992  -0.471   2.635  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.183  -1.271   1.930  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.260  -3.382   0.691  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.426  -4.313   2.183  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.404  -3.884   1.062  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.517  -3.018   4.445  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.398  -2.216   3.175  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.062   0.006   4.266  0.00  0.00           H+0
HETATM   53  H   UNK     0       5.254  -0.960   5.987  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.071  -2.115   5.239  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.137  -0.006   6.131  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.571  -3.852   1.742  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.947  -1.960  -2.114  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.521  -5.872  -2.445  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.004  -6.470  -1.742  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.279   1.306   3.552  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.208   0.572   4.260  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.804   1.323  -2.053  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.109   4.193  -4.098  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.872   4.146  -2.794  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.394   4.398  -4.480  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1                                                       
CONECT    3   37    4    2                                                  
CONECT    4    5    3   43                                                  
CONECT    5    4    6   44                                                  
CONECT    6   36    7    5                                                  
CONECT    7    6    8   28                                                  
CONECT    8    7    9   34                                                  
CONECT    9   10    8   32                                                  
CONECT   10   23   11    9                                                  
CONECT   11   10   12                                                       
CONECT   12   21   13   11   45                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   46                                             
CONECT   15   16   14   47   48                                             
CONECT   16   15   49                                                       
CONECT   17   19   14   18   50                                             
CONECT   18   17   51                                                       
CONECT   19   21   17   20   52                                             
CONECT   20   19   53                                                       
CONECT   21   12   19   22   54                                             
CONECT   22   21   55                                                       
CONECT   23   28   10   24                                                  
CONECT   24   25   23   56                                                  
CONECT   25   26   31   24                                                  
CONECT   26   25   27   29                                                  
CONECT   27   26   28   57                                                  
CONECT   28   23    7   27                                                  
CONECT   29   26   30                                                       
CONECT   30   29   31   58   59                                             
CONECT   31   30   25                                                       
CONECT   32    9   33   60   61                                             
CONECT   33   32   34                                                       
CONECT   34   35   33    8                                                  
CONECT   35   34                                                            
CONECT   36   37    6   62                                                  
CONECT   37   36    3   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   63   64   65                                             
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    4                                                            
CONECT   44    5                                                            
CONECT   45   12                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   18                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   24                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   32                                                            
CONECT   61   32                                                            
CONECT   62   36                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   39                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  140    0
END

RDKit          3D

65 70  0  0  0  0  0  0  0  0999 V2000
   -6.0383    1.9340   -4.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    2.1279   -4.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6445    0.8034   -2.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    0.2407   -1.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    0.4129   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5117    0.5048    1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2318   -1.2826    2.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -1.7778    3.2292 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -1.4114    3.1889 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.0259   -3.3957    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -4.1251   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8903   -3.6009   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2085   -1.5178   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -4.4770   -2.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2147   -5.4000   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5052    2.0618    2.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9648    1.8436    1.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.6306    0.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.1709   -2.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    1.7538   -3.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    2.4688   -4.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0983    3.8694   -3.8301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5710    2.3788   -3.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2831    0.8724   -4.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3716    2.4467   -5.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    0.6298   -2.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4263   -0.3391   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1825   -1.2712    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2598   -3.3825    0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -4.3131    2.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036   -3.8842    1.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5172   -3.0177    4.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -2.2164    3.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0620    0.0060    4.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2544   -0.9600    5.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708   -2.1154    5.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -0.0060    6.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5708   -3.8522    1.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9474   -1.9605   -2.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5205   -5.8721   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0039   -6.4696   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785    1.3063    3.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.5717    4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    1.3232   -2.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    4.1934   -4.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    4.1464   -2.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943    4.3977   -4.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  2  0
 25 26  1  0
 27 26  2  0
 37 36  1  0
 36  6  2  0
 28 23  2  0
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 31 25  1  0
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 14 15  1  0
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 36 62  1  0
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  1 40  1  0
  1 41  1  0
  1 42  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₆O₁₂

Average Mass

542.4930 Da

Monoisotopic Mass

542.14243 Da

IUPAC Name

10-(3,4-dimethoxyphenyl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,10,15-pentaen-12-one

Traditional Name

10-(3,4-dimethoxyphenyl)-16-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1(9),2,7,10,15-pentaen-12-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC2=C3C(C(=O)OC3([H])[H])=C(C3=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C3[H])C3=C2C([H])=C2OC([H])([H])OC2=C3[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C27H26O12/c1-33-15-4-3-11(5-16(15)34-2)20-12-6-17-18(37-10-36-17)7-13(12)25(14-9-35-26(32)21(14)20)39-27-24(31)23(30)22(29)19(8-28)38-27/h3-7,19,22-24,27-31H,8-10H2,1-2H3/t19-,22-,23+,24-,27+/m1/s1

InChI Key

DWJNGPRCFIKVDE-WBYCZGBQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Justicia procumbens	JEOL database	Liu, G., et al, Magn. Reson. Chem. 46, 283 (2008)

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	1.2	ALOGPS
logP	0.9	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	162.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	131.04 m³·mol⁻¹	ChemAxon
Polarizability	54.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Liu, G., et al. (2008). Liu, G., et al, Magn. Reson. Chem. 46, 283 (2008). Mag. Reson. Chem..

Showing NP-Card for procumbenoside D (NP0037436)

MOL for NP0037436 (procumbenoside D)

3D MOL for NP0037436 (procumbenoside D)

3D SDF for NP0037436 (procumbenoside D)

3D-SDF for NP0037436 (procumbenoside D)

PDB for NP0037436 (procumbenoside D)

3D PDB for NP0037436 (procumbenoside D)

SMILES for NP0037436 (procumbenoside D)

INCHI for NP0037436 (procumbenoside D)

Structure for NP0037436 (procumbenoside D)

3D Structure for NP0037436 (procumbenoside D)