NP-MRD: Showing NP-Card for Ascalonicoside B (NP0085413)

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Record Information

Version

2.0

Created at

2022-04-29 05:57:01 UTC

Updated at

2022-04-29 05:57:01 UTC

NP-MRD ID

NP0085413

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ascalonicoside B

Description

Ascalonicoside B 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. Ascalonicoside B is found in Allium asacalonicum and Allium ascalonicum . Ascalonicoside B was first documented in 2002 (PMID: 12236699). Based on a literature review a small amount of articles have been published on Ascalonicoside B (PMID: 15713001).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207572D          

 68 75  0  0  1  0            999 V2000
    9.2989    1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4789    1.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.8390    0.9891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3276    0.3244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9963   -0.4312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850   -1.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3050   -1.0050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6363   -0.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0242   -0.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1352    0.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
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  8 18  1  0  0  0  0
  6 19  1  0  0  0  0
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  5 20  1  1  0  0  0
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 36 37  1  0  0  0  0
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 24 67  1  6  0  0  0
 23 68  1  1  0  0  0
M  END

     RDKit          3D

135142  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207572D          

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M  END
> <DATABASE_ID>
NP0085413

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C45H72O18/c1-18(17-57-43-40(37(54)34(51)29(16-47)61-43)63-41-38(55)35(52)32(49)20(3)58-41)6-9-26-19(2)31-27(59-26)14-25-23-8-7-21-12-22(48)13-30(45(21,5)24(23)10-11-44(25,31)4)62-42-39(56)36(53)33(50)28(15-46)60-42/h7,18,20,22-25,27-43,46-56H,6,8-17H2,1-5H3/t18-,20+,22-,23-,24+,25+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44+,45+/m1/s1

> <INCHI_KEY>
LXYJZECGEIAZOD-GITVNLFTSA-N

> <FORMULA>
C45H72O18

> <MOLECULAR_WEIGHT>
901.053

> <EXACT_MASS>
900.471865478

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
96.91809076134103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-6-[(3R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-methylbutyl]-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-1.7247320786666664

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.320332970957782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.85249072379601

> <JCHEM_PKA_STRONGEST_BASIC>
-3.612182629439543

> <JCHEM_POLAR_SURFACE_AREA>
287.14

> <JCHEM_REFRACTIVITY>
220.61500000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-{[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-6-[(3R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-methylbutyl]-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-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      17.358   2.355   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.827   2.185   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.915   3.426   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.384   3.257   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.766   1.846   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.678   0.606   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.060  -0.805   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.972  -2.046   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.503  -1.876   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.121  -0.466   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.415  -3.117   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.945  -2.947   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.796  -4.527   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.709  -5.768   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.266  -4.697   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.647  -6.107   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.117  -6.277   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      13.354  -3.456   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      15.209   0.775   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.148   0.436   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.472   4.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.942   4.328   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.323   2.917   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.235   1.677   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.617   0.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.086   0.097   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.174   1.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.793   2.748   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.642   3.772   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.313   2.994   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.984   4.499   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0       6.642   1.490   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       5.231   2.108   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       5.312   0.712   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.160  -0.820   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.162   1.736   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.658   1.408   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.621   2.546   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.116   2.218   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.351   0.750   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.921   3.356   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.425   3.028   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -3.462   4.166   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.967   3.837   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.434   2.370   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.939   2.042   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.406   0.574   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.369  -0.564   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -8.911   0.246   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -9.379  -1.222   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -9.948   1.384   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.452   1.056   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -9.480   2.851   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.517   3.990   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -7.976   3.180   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -6.003   4.976   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -7.508   4.647   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.536   6.443   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -6.573   7.582   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -4.031   6.772   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.564   8.239   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -2.059   8.568   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -2.994   5.633   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.781   3.147   0.000  0.00  0.00           O+0
HETATM   65  H   UNK     0       7.288   2.419   0.000  0.00  0.00           H+0
HETATM   66  C   UNK     0       7.412  -0.001   0.000  0.00  0.00           C+0
HETATM   67  H   UNK     0       9.705   1.507   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.411   4.158   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   21                                                  
CONECT    5    4    6   20   24                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15    8                                                       
CONECT   19    6    2                                                       
CONECT   20    5                                                            
CONECT   21    4   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28   68                                             
CONECT   24   23    5   25   67                                             
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32   66                                             
CONECT   28   27   23   29   65                                             
CONECT   29   28   30                                                       
CONECT   30   29   31   32   64                                             
CONECT   31   30                                                            
CONECT   32   30   27   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   64                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   63                                                  
CONECT   44   43   45   56                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   55                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   46                                                       
CONECT   56   44   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   43                                                       
CONECT   64   36   30                                                       
CONECT   65   28                                                            
CONECT   66   27                                                            
CONECT   67   24                                                            
CONECT   68   23                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₂O₁₈

Average Mass

901.0530 Da

Monoisotopic Mass

900.47187 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-{[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-6-[(3R)-4-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-methylbutyl]-16-hydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-6,18-dien-14-yl]oxy}-6-(hydroxymethyl)oxane-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](O)C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])C(C)=C(CC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O2

InChI Identifier

InChI=1S/C45H72O18/c1-18(17-57-43-40(37(54)34(51)29(16-47)61-43)63-41-38(55)35(52)32(49)20(3)58-41)6-9-26-19(2)31-27(59-26)14-25-23-8-7-21-12-22(48)13-30(45(21,5)24(23)10-11-44(25,31)4)62-42-39(56)36(53)33(50)28(15-46)60-42/h7,18,20,22-25,27-43,46-56H,6,8-17H2,1-5H3/t18-,20+,22-,23-,24+,25+,27+,28-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39-,40-,41+,42+,43-,44+,45+/m1/s1

InChI Key

LXYJZECGEIAZOD-GITVNLFTSA-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
Allium asacalonicum	Plant	KNApSAcK
Allium ascalonicum	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
Diterpene glycoside
Furostane-skeleton
Diterpenoid
3-hydroxy-delta-5-steroid
3-hydroxysteroid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Oxane
Fatty acyl
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Organooxygen compound
Organic oxygen compound
Alcohol
Primary alcohol
Hydrocarbon derivative
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	-0.25	ALOGPS
logP	-1.7	ChemAxon
logS	-3.3	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	11	ChemAxon
Polar Surface Area	287.14 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	220.62 m³·mol⁻¹	ChemAxon
Polarizability	96.92 Å³	ChemAxon
Number of Rings	8	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

C00055263

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

102206755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Corea G, Fattorusso E, Lanzotti V, Capasso R, Izzo AA: Antispasmodic saponins from bulbs of red onion, Allium cepa L. var. Tropea. J Agric Food Chem. 2005 Feb 23;53(4):935-40. doi: 10.1021/jf048404o. [PubMed:15713001 ]
Fattorusso E, Iorizzi M, Lanzotti V, Taglialatela-Scafati O: Chemical composition of shallot (Allium ascalonicum Hort.). J Agric Food Chem. 2002 Sep 25;50(20):5686-90. doi: 10.1021/jf020396t. [PubMed:12236699 ]

Showing NP-Card for Ascalonicoside B (NP0085413)

MOL for NP0085413 (Ascalonicoside B)

3D MOL for NP0085413 (Ascalonicoside B)

3D SDF for NP0085413 (Ascalonicoside B)

3D-SDF for NP0085413 (Ascalonicoside B)

PDB for NP0085413 (Ascalonicoside B)

3D PDB for NP0085413 (Ascalonicoside B)

SMILES for NP0085413 (Ascalonicoside B)

INCHI for NP0085413 (Ascalonicoside B)

Structure for NP0085413 (Ascalonicoside B)

3D Structure for NP0085413 (Ascalonicoside B)