NP-MRD: Showing NP-Card for Balanitesin (NP0085521)

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Record Information

Version

1.0

Created at

2022-04-29 06:01:06 UTC

Updated at

2022-04-29 06:01:06 UTC

NP-MRD ID

NP0085521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Balanitesin

Description

Balanitesin is found in Balanites aegyptiaca .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208012D          

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M  END

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M  END


  Mrv1652304292208012D          

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M  END
> <DATABASE_ID>
NP0085521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3/t22-,23+,24+,25+,27+,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60?/m1/s1

> <INCHI_KEY>
HPAZMTUJBDFPDN-KQDSQWJISA-N

> <FORMULA>
C60H98O29

> <MOLECULAR_WEIGHT>
1283.415

> <EXACT_MASS>
1282.619377136

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
135.6278424281909

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-2.874587233000001

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.94837137719524

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50540180668454

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016

> <JCHEM_POLAR_SURFACE_AREA>
443.67000000000013

> <JCHEM_REFRACTIVITY>
297.28090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -1.375  -6.164   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.463  -4.923   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.067  -5.093   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.980  -3.852   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.361  -2.442   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.273  -1.201   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.804  -1.370   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.716  -0.130   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.247  -0.299   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.159   0.942   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.690   0.772   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.308  -0.638   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.839  -0.808   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.989   0.216   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.318  -0.562   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      13.647   0.943   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0      12.990  -2.066   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0      11.966  -0.916   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      14.319  -2.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.471  -4.376   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      15.469  -1.820   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.367  -3.071   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.900  -2.918   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.798  -4.169   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.164  -5.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.330  -4.017   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.229  -5.268   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      22.761  -5.115   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      23.395  -3.712   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      24.928  -3.560   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.562  -2.157   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      24.664  -0.906   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      25.826  -4.811   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      27.358  -4.658   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      25.192  -6.214   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      26.090  -7.465   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      23.659  -6.366   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      23.025  -7.770   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      16.807  -1.057   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.851  -0.409   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      10.371   0.659   0.000  0.00  0.00           H+0
HETATM   42  C   UNK     0      11.457  -2.218   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.220  -3.556   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.545  -3.459   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.014  -3.290   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       9.927  -2.049   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0       8.396  -1.879   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0       7.778  -0.469   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0       6.865  -1.710   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.484  -3.120   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.953  -2.950   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.423  -2.781   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.169  -2.272   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.788  -0.862   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.318  -0.692   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.231  -1.933   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -4.761  -1.763   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.380  -0.353   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.910  -0.183   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -7.823  -1.424   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -7.204  -2.834   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -8.116  -4.075   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.498  -5.485   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -9.647  -3.905   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -10.559  -5.146   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -10.265  -2.495   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -11.796  -2.325   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -9.353  -1.254   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      -9.972   0.156   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0     -11.502   0.326   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -12.414  -0.915   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -13.945  -0.746   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0     -14.857  -1.986   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -14.564   0.665   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0     -16.094   0.834   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0     -13.651   1.906   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0     -14.270   3.316   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0     -12.121   1.736   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -11.208   2.977   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      -4.468   0.888   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -5.086   2.298   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -2.937   0.718   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      -2.025   1.959   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      -0.494   1.790   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       0.124   0.379   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0       1.655   0.210   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       2.567   1.450   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       4.098   1.281   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0       1.949   2.861   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       2.861   4.101   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0       0.418   3.030   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      -0.200   4.441   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -1.082  -3.513   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -2.612  -3.343   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   93                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   52                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   49                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46   47                                             
CONECT   13   12   14   41   42                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   17   40                                             
CONECT   16   15                                                            
CONECT   17   15   18   19   42                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   39   40                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   21                                                            
CONECT   40   21   15                                                       
CONECT   41   13                                                            
CONECT   42   13   17   43   44                                             
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   47                                                       
CONECT   46   12                                                            
CONECT   47   12   45   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    9   50   51                                             
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51    7                                                       
CONECT   53    5   54   93                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   82                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   80                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   68                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   60   69                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   78                                                  
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   70   79                                                  
CONECT   79   78                                                            
CONECT   80   58   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80   55   83                                                  
CONECT   83   82   84                                                       
CONECT   84   83   85   91                                                  
CONECT   85   84   86                                                       
CONECT   86   85   87                                                       
CONECT   87   86   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87   90   91                                                  
CONECT   90   89                                                            
CONECT   91   89   84   92                                                  
CONECT   92   91                                                            
CONECT   93   53    2   94                                                  
CONECT   94   93                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  208    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₈O₂₉

Average Mass

1283.4150 Da

Monoisotopic Mass

1282.61938 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-[(2R)-4-[(1S,2S,4S,7S,8R,9S,12S,13R,16S)-16-{[(2S,3R,4S,5R)-3-{[(2S,3R,4S,5R)-5-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-6-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@H](CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C(O)(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O2)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C60H98O29/c1-22(18-77-52-47(74)44(71)41(68)34(17-61)84-52)9-14-60(76)23(2)36-33(89-60)16-30-28-8-7-26-15-27(10-12-58(26,5)29(28)11-13-59(30,36)6)83-55-49(40(67)32(63)20-79-55)88-56-50(86-53-46(73)39(66)31(62)19-78-53)42(69)35(21-80-56)85-57-51(45(72)38(65)25(4)82-57)87-54-48(75)43(70)37(64)24(3)81-54/h7,22-25,27-57,61-76H,8-21H2,1-6H3/t22-,23+,24+,25+,27+,28-,29+,30+,31-,32-,33+,34-,35-,36+,37+,38+,39+,40+,41-,42+,43-,44+,45-,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,56+,57+,58+,59+,60?/m1/s1

InChI Key

HPAZMTUJBDFPDN-KQDSQWJISA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Balanites aegyptiaca	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-0.6	ALOGPS
logP	-2.9	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.51	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	443.67 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	297.28 m³·mol⁻¹	ChemAxon
Polarizability	135.63 Å³	ChemAxon
Number of Rings	11	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

Not Available

Showing NP-Card for Balanitesin (NP0085521)

MOL for NP0085521 (Balanitesin)

3D MOL for NP0085521 (Balanitesin)

3D SDF for NP0085521 (Balanitesin)

3D-SDF for NP0085521 (Balanitesin)

PDB for NP0085521 (Balanitesin)

3D PDB for NP0085521 (Balanitesin)

SMILES for NP0085521 (Balanitesin)

INCHI for NP0085521 (Balanitesin)

Structure for NP0085521 (Balanitesin)

3D Structure for NP0085521 (Balanitesin)