NP-MRD: Showing NP-Card for Balanitin 4 (NP0085167)

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Record Information

Version

2.0

Created at

2022-04-29 05:46:03 UTC

Updated at

2022-04-29 05:46:03 UTC

NP-MRD ID

NP0085167

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Balanitin 4

Description

BALANITIN 4 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Balanitin 4 is found in Balanites aegyptiaca . Based on a literature review very few articles have been published on BALANITIN 4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207462D          

 78 87  0  0  1  0            999 V2000
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1853    0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0920    1.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2445    0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   -0.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9914    1.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4314    4.2904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.7186    6.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5422    6.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6356    7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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  8 10  1  0  0  0  0
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  6 12  1  0  0  0  0
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  2 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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M  END

     RDKit          3D

155164  0  0  0  0  0  0  0  0999 V2000
   14.4972    2.6691    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292207462D          

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  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  1  0  0  0
 10 19  1  1  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  6  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 39 40  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 43 42  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 43 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 38 55  1  0  0  0  0
 55 56  1  6  0  0  0
 57 56  1  6  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  6  0  0  0
 60 61  1  0  0  0  0
 59 62  1  0  0  0  0
 62 63  1  1  0  0  0
 62 64  1  0  0  0  0
 64 65  1  6  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  1  0  0  0
 69 71  1  0  0  0  0
 71 72  1  6  0  0  0
 71 73  1  0  0  0  0
 73 74  1  1  0  0  0
 74 75  1  0  0  0  0
 73 76  1  0  0  0  0
 66 76  1  0  0  0  0
 64 77  1  0  0  0  0
 57 77  1  0  0  0  0
 77 78  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0085167

> <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@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,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+/m0/s1

> <INCHI_KEY>
XJOTXMLDNWCDRH-YQTWOTKZSA-N

> <FORMULA>
C51H82O22

> <MOLECULAR_WEIGHT>
1047.195

> <EXACT_MASS>
1046.52977428

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
110.96920827762222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-1.1091271619999996

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176594087651491

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.749999976614955

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775752750818

> <JCHEM_POLAR_SURFACE_AREA>
335.06

> <JCHEM_REFRACTIVITY>
248.37540000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-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  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       5.946   0.502   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0       9.505   3.683   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       7.923   1.739   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0       3.717   1.967   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       6.101   3.164   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.122   7.651   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.125  -0.248   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.971  -1.535   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.508  -1.445   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.280  -2.911   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -5.126  -4.198   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -2.742  -3.001   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.051  -4.377   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.896  -1.714   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.359  -1.803   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.587  -0.338   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -3.815   5.077   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -6.043   6.543   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.890   5.256   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -8.427   5.346   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -10.810   4.149   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -9.118   6.722   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -10.655   6.812   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -8.272   8.009   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.963   9.385   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -8.117  10.672   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -8.808  12.048   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -10.345  12.137   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -7.962  13.335   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -8.653  14.711   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -6.424  13.245   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.578  14.532   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -5.733  11.869   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -4.196  11.779   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      -3.505  10.403   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      -6.579  10.582   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0      -6.735   7.919   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   20                                             
CONECT    3    2    4    5   24                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11   19                                                  
CONECT   11   10   12   13   17                                             
CONECT   12   11    6                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   11                                                       
CONECT   18   15                                                            
CONECT   19   10                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22    3   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   22   30   32                                             
CONECT   30   29   31                                                       
CONECT   31   30   34                                                       
CONECT   32   29                                                            
CONECT   33   28   34                                                       
CONECT   34   33   31   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   55                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   36   42   53                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   43                                                       
CONECT   53   41   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   38   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   77                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62   59   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   77                                                  
CONECT   65   64   66                                                       
CONECT   66   65   67   76                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   76                                                  
CONECT   74   73   75                                                       
CONECT   75   74                                                            
CONECT   76   73   66                                                       
CONECT   77   64   57   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  174    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₁H₈₂O₂₂

Average Mass

1047.1950 Da

Monoisotopic Mass

1046.52977 Da

IUPAC Name

(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-5-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)-2-[(1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-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@@]1(CC[C@H](C)CO1)O2)O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(72-45-38(60)36(58)33(55)22(3)65-45)40(62)42(31(18-54)69-48)70-47-41(63)43(35(57)30(17-53)68-47)71-46-39(61)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,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+/m0/s1

InChI Key

XJOTXMLDNWCDRH-YQTWOTKZSA-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

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	0.1	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	335.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	248.38 m³·mol⁻¹	ChemAxon
Polarizability	110.97 Å³	ChemAxon
Number of Rings	10	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054912

Chemspider ID

24687613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44576180

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Balanitin 4 (NP0085167)

MOL for NP0085167 (Balanitin 4)

3D MOL for NP0085167 (Balanitin 4)

3D SDF for NP0085167 (Balanitin 4)

3D-SDF for NP0085167 (Balanitin 4)

PDB for NP0085167 (Balanitin 4)

3D PDB for NP0085167 (Balanitin 4)

SMILES for NP0085167 (Balanitin 4)

INCHI for NP0085167 (Balanitin 4)

Structure for NP0085167 (Balanitin 4)

3D Structure for NP0085167 (Balanitin 4)