NP-MRD: Showing NP-Card for f-gitonin (NP0264084)

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Record Information

Version

2.0

Created at

2022-09-08 07:29:39 UTC

Updated at

2022-09-08 07:29:40 UTC

NP-MRD ID

NP0264084

Secondary Accession Numbers

None

Natural Product Identification

Common Name

f-gitonin

Description

F-Gitonin 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. f-gitonin is found in Allium aflatunense, Allium obliquum, Allium oreophilum, Allium sativum, Anemarrhena asphodeloides, Chlorophytum comosum, Hosta longipes, Hosta plantaginea, Hosta sieboldiana, Hosta sieboldii and Tribulus terrestris. F-Gitonin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307301920082D          

 73 82  0  0  1  0            999 V2000
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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M  END

     RDKit          3D

155164  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307301920082D          

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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 29 34  1  1  0  0  0
 35 34  1  6  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 45 44  1  1  0  0  0
 46 45  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  6  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 36 54  1  1  0  0  0
 55 54  1  6  0  0  0
 56 55  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 59 61  1  6  0  0  0
 61 62  1  0  0  0  0
 58 63  1  1  0  0  0
 57 64  1  6  0  0  0
 56 65  1  1  0  0  0
 28 66  1  1  0  0  0
 27 67  1  6  0  0  0
 22 68  1  1  0  0  0
 20 69  1  6  0  0  0
 12 70  1  6  0  0  0
  6 71  1  1  0  0  0
  5 72  1  0  0  0  0
 72 73  1  0  0  0  0
  2 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0264084

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,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-/m1/s1

> <INCHI_KEY>
AULWDENWMBJIIQ-KHXIKGBRSA-N

> <FORMULA>
C50H82O23

> <MOLECULAR_WEIGHT>
1051.183

> <EXACT_MASS>
1050.5246889

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
155

> <JCHEM_AVERAGE_POLARIZABILITY>
111.19193218029575

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.1950263123333302

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.193946683876224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755405995964486

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595760352

> <JCHEM_POLAR_SURFACE_AREA>
355.2900000000001

> <JCHEM_REFRACTIVITY>
244.46810000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.409   0.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.643   2.146   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.815   5.078   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.106   6.185   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.043   6.543   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.735   7.919   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.272   8.009   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.118   6.722   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.427   5.346   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.889   5.257   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -10.810   4.149   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.655   6.812   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.963   9.385   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.501   9.474   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -11.347   8.188   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.884   8.277   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -13.575   9.653   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.729  10.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.192  10.851   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -15.113   9.743   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0     -13.730   6.991   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0     -11.596   6.668   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.579  10.582   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -5.733  11.869   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.425  13.245   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.962  13.335   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.808  12.048   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -8.117  10.672   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0     -10.345  12.137   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -11.037  13.514   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -8.653  14.711   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.578  14.532   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.196  11.779   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -0.359  -1.803   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   73                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   72                                             
CONECT    6    5    7   71                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    7   13   70                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   69                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   68                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   67                                                  
CONECT   28   27   29   66                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   54                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   36   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   65                                                  
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59   62                                                       
CONECT   62   61                                                            
CONECT   63   58                                                            
CONECT   64   57                                                            
CONECT   65   56                                                            
CONECT   66   28                                                            
CONECT   67   27                                                            
CONECT   68   22                                                            
CONECT   69   20                                                            
CONECT   70   12                                                            
CONECT   71    6                                                            
CONECT   72    5   73                                                       
CONECT   73   72    2                                                       
MASTER        0    0    0    0    0    0    0    0   73    0  164    0
END

View in JSmol

Synonyms

Value	Source
Gitonin	MeSH

Chemical Formula

C₅₀H₈₂O₂₃

Average Mass

1051.1830 Da

Monoisotopic Mass

1050.52469 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5R,6R)-2-{[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,15'R,16'R,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]-15'-oloxy]oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]23C)O[C@]11CC[C@@H](C)CO1

InChI Identifier

InChI=1S/C50H82O23/c1-19-7-10-50(65-17-19)20(2)32-28(73-50)12-24-22-6-5-21-11-27(25(54)13-49(21,4)23(22)8-9-48(24,32)3)66-45-40(63)37(60)41(31(16-53)69-45)70-47-43(72-46-39(62)36(59)34(57)29(14-51)67-46)42(35(58)30(15-52)68-47)71-44-38(61)33(56)26(55)18-64-44/h19-47,51-63H,5-18H2,1-4H3/t19-,20+,21+,22-,23+,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-/m1/s1

InChI Key

AULWDENWMBJIIQ-KHXIKGBRSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Allium aflatunense	LOTUS Database	35616633
Allium obliquum	LOTUS Database	35616633
Allium oreophilum	LOTUS Database	35616633
Allium sativum	LOTUS Database	35616633
Anemarrhena asphodeloides	LOTUS Database	35616633
Chlorophytum comosum	LOTUS Database	35616633
Hosta longipes	LOTUS Database	35616633
Hosta plantaginea	LOTUS Database	35616633
Hosta sieboldiana	LOTUS Database	35616633
Hosta sieboldii	LOTUS Database	35616633
Tribulus terrestris	LOTUS Database	35616633

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
2-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
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	-2.2	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	355.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	244.47 m³·mol⁻¹	ChemAxon
Polarizability	111.19 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

FDB011924

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559009

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for f-gitonin (NP0264084)

MOL for NP0264084 (f-gitonin)

3D MOL for NP0264084 (f-gitonin)

3D SDF for NP0264084 (f-gitonin)

3D-SDF for NP0264084 (f-gitonin)

PDB for NP0264084 (f-gitonin)

3D PDB for NP0264084 (f-gitonin)

SMILES for NP0264084 (f-gitonin)

INCHI for NP0264084 (f-gitonin)

Structure for NP0264084 (f-gitonin)

3D Structure for NP0264084 (f-gitonin)