NP-MRD: Showing NP-Card for Kuguaglycoside H (NP0086225)

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Record Information

Version

2.0

Created at

2022-04-29 06:34:13 UTC

Updated at

2022-04-29 06:34:13 UTC

NP-MRD ID

NP0086225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kuguaglycoside H

Description

Kuguaglycoside H is found in Momordica charantia . Based on a literature review very few articles have been published on Kuguaglycoside H.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292208342D          

 69 75  0  0  1  0            999 V2000
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
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  9 10  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652304292208342D          

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M  END
> <DATABASE_ID>
NP0086225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@]3([H])[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@]([H])(CC[C@H](O)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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H80O18/c1-21(2)15-23(61-44-40(37(58)34(55)30(20-51)65-44)66-43-39(60)36(57)33(54)29(19-50)64-43)16-22(3)24-11-12-48(8)41-27(62-42-38(59)35(56)32(53)28(18-49)63-42)17-26-25(9-10-31(52)45(26,4)5)46(41,6)13-14-47(24,48)7/h15,17,22-25,27-44,49-60H,9-14,16,18-20H2,1-8H3/t22-,23?,24-,25-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44-,46+,47-,48+/m1/s1

> <INCHI_KEY>
SGDVCSSMVKPGJN-ALOIUSADSA-N

> <FORMULA>
C48H80O18

> <MOLECULAR_WEIGHT>
945.15

> <EXACT_MASS>
944.534465736

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
102.12258586162565

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.05415500466666645

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.313237885052114

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.847179241279193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595753664

> <JCHEM_POLAR_SURFACE_AREA>
298.14

> <JCHEM_REFRACTIVITY>
235.00520000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2S,5S,9S,10R,11S,14R,15R)-14-[(2R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-5-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-yl]oxy}-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       1.749   7.470   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.265   7.199   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.258   8.376   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.735   9.824   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.774   8.105   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.767   9.282   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.283   9.011   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       6.297   6.657   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.305   5.479   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      10.449   0.026   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.247  -4.122   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.666  -5.549   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.141  -5.759   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.196  -4.544   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.670  -4.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.725  -3.538   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.199  -3.749   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.090  -6.181   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.564  -6.391   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.035  -7.397   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.455  -8.823   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.561  -7.186   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.506  -8.402   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.925  -9.828   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.400 -10.039   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.820 -11.465   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.294 -11.676   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.349 -10.460   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.765 -12.681   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       6.184 -14.108   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.290 -12.471   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       9.235 -13.686   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       8.871 -11.044   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      10.396 -10.833   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.772  -3.912   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      12.717  -5.127   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.137  -6.554   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0       3.842   1.676   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   65  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       3.789   5.750   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       2.796   4.573   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   68                                                  
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   68                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   67                                                  
CONECT   12   11   13   54   55                                             
CONECT   13   12   14   49   50                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   50                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
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   21   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   13                                                            
CONECT   50   13   16   51   52                                             
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   55                                                       
CONECT   54   12                                                            
CONECT   55   12   53   56   57                                             
CONECT   56   55                                                            
CONECT   57   55   58   65   66                                             
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64   66                                             
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   57                                                            
CONECT   66   57   62   67                                                  
CONECT   67   66   11                                                       
CONECT   68    9    2   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₈H₈₀O₁₈

Average Mass

945.1500 Da

Monoisotopic Mass

944.53447 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2S,5S,9S,10R,11S,14R,15R)-14-[(2R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methylhept-5-en-2-yl]-5-hydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-9-yl]oxy}-6-(hydroxymethyl)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](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C4[C@@]([H])(CC[C@H](O)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@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=C(C)C

InChI Identifier

InChI=1S/C48H80O18/c1-21(2)15-23(61-44-40(37(58)34(55)30(20-51)65-44)66-43-39(60)36(57)33(54)29(19-50)64-43)16-22(3)24-11-12-48(8)41-27(62-42-38(59)35(56)32(53)28(18-49)63-42)17-26-25(9-10-31(52)45(26,4)5)46(41,6)13-14-47(24,48)7/h15,17,22-25,27-44,49-60H,9-14,16,18-20H2,1-8H3/t22-,23?,24-,25-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42-,43+,44-,46+,47-,48+/m1/s1

InChI Key

SGDVCSSMVKPGJN-ALOIUSADSA-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	0.41	ALOGPS
logP	0.054	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	298.14 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	235.01 m³·mol⁻¹	ChemAxon
Polarizability	102.12 Å³	ChemAxon
Number of Rings	7	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

C00056386

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

101862288

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kuguaglycoside H (NP0086225)

MOL for NP0086225 (Kuguaglycoside H)

3D MOL for NP0086225 (Kuguaglycoside H)

3D SDF for NP0086225 (Kuguaglycoside H)

3D-SDF for NP0086225 (Kuguaglycoside H)

PDB for NP0086225 (Kuguaglycoside H)

3D PDB for NP0086225 (Kuguaglycoside H)

SMILES for NP0086225 (Kuguaglycoside H)

INCHI for NP0086225 (Kuguaglycoside H)

Structure for NP0086225 (Kuguaglycoside H)

3D Structure for NP0086225 (Kuguaglycoside H)