NP-MRD: Showing NP-Card for lysikokianoside 1 (NP0239056)

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Record Information

Version

2.0

Created at

2022-09-06 22:33:36 UTC

Updated at

2022-09-06 22:33:36 UTC

NP-MRD ID

NP0239056

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lysikokianoside 1

Description

Lysikokianoside 1 belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. lysikokianoside 1 is found in Cyclamen repandum and Lysimachia clethroides. lysikokianoside 1 was first documented in 2008 (PMID: 18335347). Based on a literature review very few articles have been published on lysikokianoside 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072200332D          

 73 82  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072200332D          

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 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  1  1  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  1  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 48 57  1  0  0  0  0
 57 58  1  1  0  0  0
 17 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 59 62  1  0  0  0  0
 13 62  1  0  0  0  0
 62 63  1  1  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 12 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
  9 67  1  0  0  0  0
 67 68  1  6  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
  6 70  1  0  0  0  0
 70 71  1  6  0  0  0
  9 72  1  0  0  0  0
  6 72  1  0  0  0  0
 72 73  1  1  0  0  0
  2 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0239056

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1

> <INCHI_IDENTIFIER>
InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1

> <INCHI_KEY>
GQENXAKENMICMF-UXYUNAJASA-N

> <FORMULA>
C52H86O21

> <MOLECULAR_WEIGHT>
1047.239

> <EXACT_MASS>
1046.566159789

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
159

> <JCHEM_AVERAGE_POLARIZABILITY>
111.74610628269465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.4451770693333321

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.2952899554833

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.842704587822123

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483775957536375

> <JCHEM_POLAR_SURFACE_AREA>
325.83000000000004

> <JCHEM_REFRACTIVITY>
250.01670000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2S,3R,4S,5S)-5-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4-hydroxy-2-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R)-2-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.229  -3.427   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.264  -2.286   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.208  -3.503   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.961  -1.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.020   0.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.382   0.791   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.885  -0.746   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.044  -1.845   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.613  -0.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.516  -2.096   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.074  -2.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.836  -0.743   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.376  -0.745   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.604  -2.078   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.144  -2.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.684  -2.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.456  -0.750   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      14.996  -0.752   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.764  -2.087   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.304  -2.089   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.072  -3.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.300  -4.757   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.068  -6.092   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.608  -6.094   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      20.380  -4.761   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      21.920  -4.764   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      22.692  -3.431   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      21.924  -2.096   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      22.688  -6.099   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      24.228  -6.101   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      21.916  -7.431   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.684  -8.766   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.376  -7.429   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      19.604  -8.761   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      20.372 -10.096   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      21.912 -10.098   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      22.680 -11.433   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.908 -12.766   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      22.676 -14.101   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.368 -12.763   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      19.596 -14.096   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      19.600 -11.429   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      18.060 -11.426   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.760  -4.754   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.988  -6.087   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.992  -3.420   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      13.452  -3.417   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      12.680  -4.750   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      13.448  -6.085   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      12.676  -7.417   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.444  -8.752   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.672 -10.084   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      11.136  -7.415   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      10.364  -8.747   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.368  -6.080   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.828  -6.078   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      11.140  -4.747   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.372  -3.413   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      12.688   0.585   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      14.136   1.110   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.423   2.102   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.148   0.587   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.380   1.922   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.840   1.925   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.068   0.592   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       7.301   1.927   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.508   0.597   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.435   2.135   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.859   2.083   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.264   2.150   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       3.557   3.518   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       4.686  -0.029   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       4.626  -1.568   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   73                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   70   72                                             
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   67   72                                             
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   65                                                  
CONECT   13   12   14   15   62                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   59                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   46                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   33                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   24   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35   43                                                  
CONECT   43   42                                                            
CONECT   44   22   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   19   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   57                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   48   58                                                  
CONECT   58   57                                                            
CONECT   59   17   60   61   62                                             
CONECT   60   59                                                            
CONECT   61   59                                                            
CONECT   62   59   13   63                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   12   66   67                                             
CONECT   66   65                                                            
CONECT   67   65    9   68   69                                             
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69    6   71                                                  
CONECT   71   70                                                            
CONECT   72    9    6   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
3beta-O-{beta-D-xylopyranosyl-(1->2)-O-beta-D-glucopyranosyl-(1->4)-{o-beta-D-glucopyranosyl-(1->2)}-alpha-L-arabinopyranosyl}-16alpha-hydroxy-13beta,28-epoxy oleanane	ChEBI
3b-O-{beta-D-xylopyranosyl-(1->2)-O-b-D-glucopyranosyl-(1->4)-{o-b-D-glucopyranosyl-(1->2)}-a-L-arabinopyranosyl}-16a-hydroxy-13b,28-epoxy oleanane	Generator
3Β-O-{beta-D-xylopyranosyl-(1->2)-O-β-D-glucopyranosyl-(1->4)-{o-β-D-glucopyranosyl-(1->2)}-α-L-arabinopyranosyl}-16α-hydroxy-13β,28-epoxy oleanane	Generator

Chemical Formula

C₅₂H₈₆O₂₁

Average Mass

1047.2390 Da

Monoisotopic Mass

1046.56616 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@]23CO[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1

InChI Identifier

InChI=1S/C52H86O21/c1-46(2)14-15-51-22-67-52(29(51)16-46)13-9-28-48(5)11-10-31(47(3,4)27(48)8-12-49(28,6)50(52,7)17-30(51)56)71-44-40(73-43-39(64)36(61)33(58)24(18-53)68-43)35(60)26(21-66-44)70-45-41(37(62)34(59)25(19-54)69-45)72-42-38(63)32(57)23(55)20-65-42/h23-45,53-64H,8-22H2,1-7H3/t23-,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,44+,45+,48+,49-,50+,51-,52+/m1/s1

InChI Key

GQENXAKENMICMF-UXYUNAJASA-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
Cyclamen repandum	LOTUS Database	35616633
Lysimachia clethroides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Oxepane
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Dialkyl ether
Acetal
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

secondary alcohol (CHEBI:69611 )
cyclic ether (CHEBI:69611 )
tetrasaccharide derivative (CHEBI:69611 )
triterpenoid saponin (CHEBI:69611 )
hexacyclic triterpenoid (CHEBI:69611 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23327268

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44593371

PDB ID

Not Available

ChEBI ID

69611

Good Scents ID

Not Available

References

General References

Tian LJ, Yang NY, Chen WQ: Triterpene saponins from Lysimachia christinae. J Asian Nat Prod Res. 2008 Mar-Apr;10(3-4):291-6. doi: 10.1080/10286020701605265. [PubMed:18335347 ]
LOTUS database [Link]

Showing NP-Card for lysikokianoside 1 (NP0239056)

MOL for NP0239056 (lysikokianoside 1)

3D MOL for NP0239056 (lysikokianoside 1)

3D SDF for NP0239056 (lysikokianoside 1)

3D-SDF for NP0239056 (lysikokianoside 1)

PDB for NP0239056 (lysikokianoside 1)

3D PDB for NP0239056 (lysikokianoside 1)

SMILES for NP0239056 (lysikokianoside 1)

INCHI for NP0239056 (lysikokianoside 1)

Structure for NP0239056 (lysikokianoside 1)

3D Structure for NP0239056 (lysikokianoside 1)