NP-MRD: Showing NP-Card for Kuguaglycoside F (NP0086223)

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Record Information

Version

2.0

Created at

2022-04-29 06:34:08 UTC

Updated at

2022-04-29 06:34:08 UTC

NP-MRD ID

NP0086223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuguaglycoside F

Description

Kuguaglycoside F is found in Momordica charantia .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208342D          

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M  END

     RDKit          3D

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   -6.8099    4.9270    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
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 39107  1  0
 39108  1  0
 39109  1  0
M  END


  Mrv1652304292208342D          

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   -2.6136    0.3229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3828    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    4.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0719    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2763   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
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 17 18  1  0  0  0  0
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 21 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
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 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 34 43  1  0  0  0  0
 43 44  1  6  0  0  0
 32 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 24 49  1  1  0  0  0
 24 50  1  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21 53  1  0  0  0  0
 23 54  1  6  0  0  0
 23 55  1  0  0  0  0
 19 55  1  0  0  0  0
 55 56  1  6  0  0  0
 56 57  1  0  0  0  0
  9 58  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0086223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C43H72O13/c1-21(2)16-23(53-38-35(50)33(48)31(46)28(19-44)54-38)17-22(3)24-12-13-43(8)37-27(52-9)18-26-25(41(37,6)14-15-42(24,43)7)10-11-30(40(26,4)5)56-39-36(51)34(49)32(47)29(20-45)55-39/h16,18,22-25,27-39,44-51H,10-15,17,19-20H2,1-9H3/t22-,23?,24-,25-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,41+,42-,43+/m1/s1

> <INCHI_KEY>
WODOXUDUVPKANZ-QSSDHRFESA-N

> <FORMULA>
C43H72O13

> <MOLECULAR_WEIGHT>
797.036

> <EXACT_MASS>
796.497292378

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
88.68901937114276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1S,2S,5S,9S,10R,11S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.4681171539999998

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.430432320809764

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909291477871779

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835453940525

> <JCHEM_POLAR_SURFACE_AREA>
207.98999999999998

> <JCHEM_REFRACTIVITY>
207.34310000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1S,2S,5S,9S,10R,11S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}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       9.029  -2.951   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.022  -1.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.538  -2.044   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.061  -3.493   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.046  -1.138   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.039   0.039   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      12.007   0.581   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.791   0.621   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.929  -0.051   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.936   2.843   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -2.180   3.587   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.083   6.098   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.609   5.887   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.714   4.250   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.295   2.824   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.820   2.613   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.765   3.829   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.350   1.608   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.930   0.182   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.824   1.819   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.879   0.603   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -3.718   3.456   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.503   7.525   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.448   8.740   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.973   8.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.868  10.167   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       2.388   3.656   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.442  -0.418   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.965  -1.866   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       9.498  -0.325   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       7.982  -0.054   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   58                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13   14   18                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20   21                                             
CONECT   18   17   12   19                                                  
CONECT   19   18   55                                                       
CONECT   20   17                                                            
CONECT   21   17   22   23   53                                             
CONECT   22   21                                                            
CONECT   23   21   24   54   55                                             
CONECT   24   23   25   49   50                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29   50                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   45                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   34   44                                                  
CONECT   44   43                                                            
CONECT   45   32   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   24                                                            
CONECT   50   24   27   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   21                                                       
CONECT   54   23                                                            
CONECT   55   23   19   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58    9    2   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₇₂O₁₃

Average Mass

797.0360 Da

Monoisotopic Mass

796.49729 Da

IUPAC Name

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-{[(1S,2S,5S,9S,10R,11S,14R,15R)-9-methoxy-1,6,6,11,15-pentamethyl-14-[(2R)-6-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](OC)C=C4[C@@]([H])(CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]5O)C4(C)C)[C@]3(C)CC[C@]12C)[C@H](C)CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C

InChI Identifier

InChI=1S/C43H72O13/c1-21(2)16-23(53-38-35(50)33(48)31(46)28(19-44)54-38)17-22(3)24-12-13-43(8)37-27(52-9)18-26-25(41(37,6)14-15-42(24,43)7)10-11-30(40(26,4)5)56-39-36(51)34(49)32(47)29(20-45)55-39/h16,18,22-25,27-39,44-51H,10-15,17,19-20H2,1-9H3/t22-,23?,24-,25-,27+,28-,29-,30+,31-,32-,33+,34-,35-,36-,37-,38-,39+,41+,42-,43+/m1/s1

InChI Key

WODOXUDUVPKANZ-QSSDHRFESA-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
Momordica charantia	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	2.62	ALOGPS
logP	2.47	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	207.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	207.34 m³·mol⁻¹	ChemAxon
Polarizability	88.69 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

Not Available

Showing NP-Card for Kuguaglycoside F (NP0086223)

MOL for NP0086223 (Kuguaglycoside F)

3D MOL for NP0086223 (Kuguaglycoside F)

3D SDF for NP0086223 (Kuguaglycoside F)

3D-SDF for NP0086223 (Kuguaglycoside F)

PDB for NP0086223 (Kuguaglycoside F)

3D PDB for NP0086223 (Kuguaglycoside F)

SMILES for NP0086223 (Kuguaglycoside F)

INCHI for NP0086223 (Kuguaglycoside F)

Structure for NP0086223 (Kuguaglycoside F)

3D Structure for NP0086223 (Kuguaglycoside F)