NP-MRD: Showing NP-Card for kalidiumoside C (NP0024907)

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Record Information

Version

2.0

Created at

2021-06-19 17:09:55 UTC

Updated at

2021-06-29 23:49:31 UTC

NP-MRD ID

NP0024907

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kalidiumoside C

Provided By

JEOL Database JEOL Logo

Description

kalidiumoside C is found in Kalidium foliatum. kalidiumoside C was first documented in 2007 (Siddiqui, B. S., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119093D          

117122  0  0  0  0            999 V2000
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M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119093D          

117122  0  0  0  0            999 V2000
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   -3.7348    2.6443    0.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0024907

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H62O14/c1-36(21-53-29(45)18-28(44)51-6)14-16-41(35(50)55-33-32(48)31(47)30(46)24(20-42)54-33)17-15-38(3)22(23(41)19-36)8-9-25-37(2)12-11-27(43)40(5,34(49)52-7)26(37)10-13-39(25,38)4/h8,23-27,30-33,42-43,46-48H,9-21H2,1-7H3/t23-,24-,25+,26+,27-,30-,31+,32-,33+,36+,37+,38+,39+,40-,41-/m0/s1

> <INCHI_KEY>
GMBHYPZNKQOMMQ-MEMRRKQFSA-N

> <FORMULA>
C41H62O14

> <MOLECULAR_WEIGHT>
778.933

> <EXACT_MASS>
778.413956676

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
83.86509957672185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl 8a-(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
2.862828750666665

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.646269972398372

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.052856616056118

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981093680175836

> <JCHEM_POLAR_SURFACE_AREA>
215.57999999999998

> <JCHEM_REFRACTIVITY>
194.58140000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl 8a-(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
   -4.1456   10.4445    4.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9167    9.3133    4.5010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0028    8.3280    3.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    8.3754    2.4524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8404    7.2074    4.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370    6.0101    3.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8211    5.5989    2.5941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    5.4243    3.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    4.2963    2.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    3.8042    2.2377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5658    3.4375    3.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    4.9169    1.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    4.8471    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2528    3.5380   -0.2978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2606    3.8390   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    4.8642   -0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0223    2.8208    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447    3.0320    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9775    2.0949    1.0779 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4002    2.1682    1.2053 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    1.2248    2.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    1.3927    2.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0582    1.7942   -0.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4864    1.8546   -0.0431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5708    2.7572   -1.2075 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1204    2.3539   -2.4726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0426    2.7922   -1.2794 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7084    3.7860   -2.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7001    3.2445   -1.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    1.8894   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6863    0.6753   -1.4020 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2293    0.5671   -1.5851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    0.9459    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.0340    0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7926   -1.4692    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734   -1.8452   -0.8554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9431   -3.3453   -1.2934 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5712   -3.6661   -1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6622   -4.3194   -0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -5.7738   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523   -5.9602   -2.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0921   -7.3454   -2.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374   -5.0294   -3.2557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2751   -5.5428   -3.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -5.1803   -4.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6971   -6.2000   -5.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546   -4.1164   -4.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4019   -4.2481   -5.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -3.5540   -2.7166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9905   -2.5352   -3.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836   -1.1130   -3.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -0.6960   -1.8844 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6064   -0.4507   -1.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906    2.3583    0.6690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9771    2.5475    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   11.1643    4.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1135   10.1483    3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6006   10.9218    3.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8722    7.5609    4.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809    6.9003    5.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
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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      -4.146  10.444   4.091  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.917   9.313   4.501  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.003   8.328   3.560  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.487   8.375   2.452  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.840   7.207   4.089  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.837   6.010   3.195  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.821   5.599   2.594  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.608   5.424   3.179  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.497   4.296   2.299  0.00  0.00           C+0
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HETATM   25  C   UNK     0       4.571   2.757  -1.208  0.00  0.00           C+0
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HETATM  111  H   UNK     0      -0.989  -0.412  -4.059  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.878   0.203  -2.779  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.178  -1.360  -2.108  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.994   0.007  -1.028  0.00  0.00           H+0
HETATM  115  H   UNK     0      -0.876   2.422   1.503  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.735   2.644   0.539  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.261   1.659   1.904  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   59   60                                             
CONECT    6    8    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9    6                                                       
CONECT    9   10    8   61   62                                             
CONECT   10   12   55   11    9                                             
CONECT   11   10   63   64   65                                             
CONECT   12   13   10   66   67                                             
CONECT   13   14   12   68   69                                             
CONECT   14   29   54   13   15                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   19   27   17   70                                             
CONECT   19   18   20                                                       
CONECT   20   23   19   21   71                                             
CONECT   21   22   20   72   73                                             
CONECT   22   21   74                                                       
CONECT   23   24   25   20   75                                             
CONECT   24   23   76                                                       
CONECT   25   26   27   23   77                                             
CONECT   26   25   78                                                       
CONECT   27   28   18   25   79                                             
CONECT   28   27   80                                                       
CONECT   29   30   14   81   82                                             
CONECT   30   31   29   83   84                                             
CONECT   31   33   30   32   52                                             
CONECT   32   31   85   86   87                                             
CONECT   33   31   54   34                                                  
CONECT   34   35   33   88                                                  
CONECT   35   34   36   89   90                                             
CONECT   36   37   52   91   35                                             
CONECT   37   39   49   38   36                                             
CONECT   38   37   92   93   94                                             
CONECT   39   40   37   95   96                                             
CONECT   40   41   39   97   98                                             
CONECT   41   40   43   42   99                                             
CONECT   42   41  100                                                       
CONECT   43   41   49   44   45                                             
CONECT   44   43  101  102  103                                             
CONECT   45   43   47   46                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47  104  105  106                                             
CONECT   49   43   37   50  107                                             
CONECT   50   49   51  108  109                                             
CONECT   51   50   52  110  111                                             
CONECT   52   53   51   36   31                                             
CONECT   53   52  112  113  114                                             
CONECT   54   33   14   55  115                                             
CONECT   55   54   10  116  117                                             
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    5                                                            
CONECT   60    5                                                            
CONECT   61    9                                                            
CONECT   62    9                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   11                                                            
CONECT   66   12                                                            
CONECT   67   12                                                            
CONECT   68   13                                                            
CONECT   69   13                                                            
CONECT   70   18                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   32                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   39                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   48                                                            
CONECT  105   48                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   50                                                            
CONECT  110   51                                                            
CONECT  111   51                                                            
CONECT  112   53                                                            
CONECT  113   53                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   55                                                            
MASTER        0    0    0    0    0    0    0    0  117    0  244    0
END

RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₂O₁₄

Average Mass

778.9330 Da

Monoisotopic Mass

778.41396 Da

IUPAC Name

4-methyl 8a-(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-4,6a,6b,11,14b-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicene-4,8a-dicarboxylate

Traditional Name

4-methyl 8a-(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-{[(3-methoxy-3-oxopropanoyl)oxy]methyl}-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(=O)[C@@]23C([H])([H])C([H])([H])[C@@]4(C(=C([H])C([H])([H])[C@]5([H])[C@@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])[C@]6([H])C([H])([H])C([H])([H])[C@@]45C([H])([H])[H])[C@]2([H])C([H])([H])[C@](C([H])([H])[H])(C([H])([H])OC(=O)C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])C3([H])[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C41H62O14/c1-36(21-53-29(45)18-28(44)51-6)14-16-41(35(50)55-33-32(48)31(47)30(46)24(20-42)54-33)17-15-38(3)22(23(41)19-36)8-9-25-37(2)12-11-27(43)40(5,34(49)52-7)26(37)10-13-39(25,38)4/h8,23-27,30-33,42-43,46-48H,9-21H2,1-7H3/t23-,24-,25+,26+,27-,30-,31+,32-,33+,36+,37+,38+,39+,40-,41-/m0/s1

InChI Key

GMBHYPZNKQOMMQ-MEMRRKQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Kalidium foliatum	JEOL database	Siddiqui, B. S., et al, Chem. Pharm. Bull. 55, 1356 (2007)

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	3.4	ALOGPS
logP	2.86	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.05	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.58 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	194.58 m³·mol⁻¹	ChemAxon
Polarizability	83.87 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

Siddiqui, B. S., et al. (2007). Siddiqui, B. S., et al, Chem. Pharm. Bull. 55, 1356 (2007). Chem. Pharm. Bull..

Showing NP-Card for kalidiumoside C (NP0024907)

MOL for NP0024907 (kalidiumoside C)

3D MOL for NP0024907 (kalidiumoside C)

3D SDF for NP0024907 (kalidiumoside C)

3D-SDF for NP0024907 (kalidiumoside C)

PDB for NP0024907 (kalidiumoside C)

3D PDB for NP0024907 (kalidiumoside C)

SMILES for NP0024907 (kalidiumoside C)

INCHI for NP0024907 (kalidiumoside C)

Structure for NP0024907 (kalidiumoside C)

3D Structure for NP0024907 (kalidiumoside C)