NP-MRD: Showing NP-Card for Yayoisaponin A (NP0047638)

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Record Information

Version

1.0

Created at

2022-03-17 20:43:29 UTC

Updated at

2022-03-17 20:43:29 UTC

NP-MRD ID

NP0047638

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Yayoisaponin A

Description

Yayoisaponin A 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. Yayoisaponin A is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, yayoisaponin a has been detected, but not quantified in, onion-family vegetables. Yayoisaponin A is found in Allium ampeloprasum. It was first documented in 2000 (PMID: 11413487). This could make yayoisaponin a a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061307062D          

 85 95  0  0  0  0            999 V2000
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M  END


  Mrv0541 05061307062D          

 85 95  0  0  0  0            999 V2000
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   20.8193    4.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2098   -1.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1017    0.1414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0788    3.1672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0096    1.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8849    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3485    4.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9607    2.9275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5801   -0.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7390   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3032    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4315    3.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6910    1.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0438    1.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 19  1  1  0  0  0  0
 19  5  1  0  0  0  0
 19 17  1  0  0  0  0
 20  2  1  0  0  0  0
 21  9  1  0  0  0  0
 22  6  1  0  0  0  0
 22 21  1  0  0  0  0
 23 10  1  0  0  0  0
 23 21  1  0  0  0  0
 24 11  1  0  0  0  0
 25  9  1  0  0  0  0
 25 24  1  0  0  0  0
 26 12  1  0  0  0  0
 27 18  1  0  0  0  0
 28 11  1  0  0  0  0
 28 26  1  0  0  0  0
 29 10  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 15  1  0  0  0  0
 33 16  1  0  0  0  0
 34 20  1  0  0  0  0
 34 29  1  0  0  0  0
 35 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  1  0  0  0  0
 39 36  1  0  0  0  0
 41 35  1  0  0  0  0
 42 39  1  0  0  0  0
 43 40  1  0  0  0  0
 45 33  1  0  0  0  0
 45 40  1  0  0  0  0
 46 37  1  0  0  0  0
 46 44  1  0  0  0  0
 47 38  1  0  0  0  0
 48 47  1  0  0  0  0
 49 41  1  0  0  0  0
 50 43  1  0  0  0  0
 51 42  1  0  0  0  0
 52 44  1  0  0  0  0
 53 48  1  0  0  0  0
 54  3  1  0  0  0  0
 54  7  1  0  0  0  0
 54 23  1  0  0  0  0
 54 34  1  0  0  0  0
 55  4  1  0  0  0  0
 55 12  1  0  0  0  0
 55 22  1  0  0  0  0
 55 24  1  0  0  0  0
 56  8  1  0  0  0  0
 56 20  1  0  0  0  0
 57 13  1  0  0  0  0
 58 14  1  0  0  0  0
 59 15  1  0  0  0  0
 60 16  1  0  0  0  0
 61 25  1  0  0  0  0
 62 26  1  0  0  0  0
 63 27  1  0  0  0  0
 64 35  1  0  0  0  0
 65 36  1  0  0  0  0
 66 37  1  0  0  0  0
 67 38  1  0  0  0  0
 68 39  1  0  0  0  0
 69 40  1  0  0  0  0
 70 41  1  0  0  0  0
 71 42  1  0  0  0  0
 72 43  1  0  0  0  0
 73 44  1  0  0  0  0
 74 18  1  0  0  0  0
 74 49  1  0  0  0  0
 75 17  1  0  0  0  0
 75 56  1  0  0  0  0
 76 28  1  0  0  0  0
 76 50  1  0  0  0  0
 77 30  1  0  0  0  0
 77 51  1  0  0  0  0
 78 31  1  0  0  0  0
 78 52  1  0  0  0  0
 79 32  1  0  0  0  0
 79 53  1  0  0  0  0
 80 33  1  0  0  0  0
 80 50  1  0  0  0  0
 81 45  1  0  0  0  0
 81 53  1  0  0  0  0
 82 46  1  0  0  0  0
 82 51  1  0  0  0  0
 83 47  1  0  0  0  0
 83 49  1  0  0  0  0
 84 48  1  0  0  0  0
 84 52  1  0  0  0  0
 85 29  1  0  0  0  0
 85 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047638

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3

> <INCHI_KEY>
QBIKOFFLVHAXAD-UHFFFAOYSA-N

> <FORMULA>
C56H92O29

> <MOLECULAR_WEIGHT>
1229.3123

> <EXACT_MASS>
1228.572426982

> <JCHEM_ACCEPTOR_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
127.49357358517534

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.36

> <JCHEM_LOGP>
-5.274626754999999

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08697497815737

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.676212664531567

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542356905616

> <JCHEM_POLAR_SURFACE_AREA>
454.67000000000024

> <JCHEM_REFRACTIVITY>
278.47390000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.047  -6.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.096  11.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      29.638   8.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      33.333  -2.345   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.491  -0.130   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.789   4.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.635   3.249   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      34.942   9.772   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      30.485   6.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      32.487  -1.058   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.337  -1.416   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      36.944   1.873   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      36.479   9.862   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.022   6.930   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.178   0.318   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      37.325   8.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.721  -2.613   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      35.407   1.784   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      36.634   7.199   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      28.030  -3.989   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      32.177   4.268   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      27.875  -1.327   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.868   5.644   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.332   1.605   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      30.795   1.515   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      34.561   3.070   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      26.492  -4.079   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      35.097   7.109   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.639   4.178   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      30.103   0.139   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      32.558  10.969   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      28.101   8.038   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      34.871  -2.255   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      26.182   1.247   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      39.173   3.339   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      37.790   0.587   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      37.170  11.238   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      32.713   8.306   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      34.716   0.407   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      38.863   8.665   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      30.258  -2.524   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      35.657   0.264   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      37.480   5.912   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      33.618   3.724   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      35.252   4.446   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      34.251   8.396   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      29.793   5.465   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      30.950  -1.148   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      25.646  -2.792   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      28.566   0.049   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      34.405   5.733   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      33.023   2.981   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      29.948   2.802   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   54                                                            
CONECT    4   55                                                            
CONECT    5    8   19                                                       
CONECT    6    7   22                                                       
CONECT    7    6   54                                                       
CONECT    8    5   56                                                       
CONECT    9   21   25                                                       
CONECT   10   23   29                                                       
CONECT   11   24   28                                                       
CONECT   12   26   55                                                       
CONECT   13   30   57                                                       
CONECT   14   31   58                                                       
CONECT   15   32   59                                                       
CONECT   16   33   60                                                       
CONECT   17   19   75                                                       
CONECT   18   27   74                                                       
CONECT   19    1    5   17                                                  
CONECT   20    2   34   56                                                  
CONECT   21    9   22   23                                                  
CONECT   22    6   21   55                                                  
CONECT   23   10   21   54                                                  
CONECT   24   11   25   55                                                  
CONECT   25    9   24   61                                                  
CONECT   26   12   28   62                                                  
CONECT   27   18   35   63                                                  
CONECT   28   11   26   76                                                  
CONECT   29   10   34   85                                                  
CONECT   30   13   36   77                                                  
CONECT   31   14   37   78                                                  
CONECT   32   15   38   79                                                  
CONECT   33   16   45   80                                                  
CONECT   34   20   29   54                                                  
CONECT   35   27   41   64                                                  
CONECT   36   30   39   65                                                  
CONECT   37   31   46   66                                                  
CONECT   38   32   47   67                                                  
CONECT   39   36   42   68                                                  
CONECT   40   43   45   69                                                  
CONECT   41   35   49   70                                                  
CONECT   42   39   51   71                                                  
CONECT   43   40   50   72                                                  
CONECT   44   46   52   73                                                  
CONECT   45   33   40   81                                                  
CONECT   46   37   44   82                                                  
CONECT   47   38   48   83                                                  
CONECT   48   47   53   84                                                  
CONECT   49   41   74   83                                                  
CONECT   50   43   76   80                                                  
CONECT   51   42   77   82                                                  
CONECT   52   44   78   84                                                  
CONECT   53   48   79   81                                                  
CONECT   54    3    7   23   34                                             
CONECT   55    4   12   22   24                                             
CONECT   56    8   20   75   85                                             
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   25                                                            
CONECT   62   26                                                            
CONECT   63   27                                                            
CONECT   64   35                                                            
CONECT   65   36                                                            
CONECT   66   37                                                            
CONECT   67   38                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   42                                                            
CONECT   72   43                                                            
CONECT   73   44                                                            
CONECT   74   18   49                                                       
CONECT   75   17   56                                                       
CONECT   76   28   50                                                       
CONECT   77   30   51                                                       
CONECT   78   31   52                                                       
CONECT   79   32   53                                                       
CONECT   80   33   50                                                       
CONECT   81   45   53                                                       
CONECT   82   46   51                                                       
CONECT   83   47   49                                                       
CONECT   84   48   52                                                       
CONECT   85   29   56                                                       
MASTER        0    0    0    0    0    0    0    0   85    0  190    0
END

View in JSmol

Synonyms

Value	Source
Yayoisaponin a	MeSH

Chemical Formula

C₅₆H₉₂O₂₉

Average Mass

1229.3123 Da

Monoisotopic Mass

1228.57243 Da

IUPAC Name

2-({2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl)oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C56H92O29/c1-19-5-8-56(75-17-19)20(2)34-29(85-56)10-23-21-9-25(61)24-11-28(26(62)12-55(24,4)22(21)6-7-54(23,34)3)76-50-43(72)40(69)45(33(16-60)80-50)81-53-48(47(38(67)32(15-59)79-53)83-49-41(70)35(64)27(63)18-74-49)84-52-44(73)46(37(66)31(14-58)78-52)82-51-42(71)39(68)36(65)30(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3

InChI Key

QBIKOFFLVHAXAD-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium ampeloprasum	LOTUS Database	35616633
Allium cepa	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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

Not Available

Substituents

Not Available

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	-1.4	ALOGPS
logP	-5.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	29	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	454.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	278.47 m³·mol⁻¹	ChemAxon
Polarizability	127.49 Å³	ChemAxon
Number of Rings	11	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

HMDB0033403

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011437

KNApSAcK ID

Not Available

Chemspider ID

4277339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5101819

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]

Showing NP-Card for Yayoisaponin A (NP0047638)

MOL for NP0047638 (Yayoisaponin A)

3D MOL for NP0047638 (Yayoisaponin A)

3D SDF for NP0047638 (Yayoisaponin A)

3D-SDF for NP0047638 (Yayoisaponin A)

PDB for NP0047638 (Yayoisaponin A)

3D PDB for NP0047638 (Yayoisaponin A)

SMILES for NP0047638 (Yayoisaponin A)

INCHI for NP0047638 (Yayoisaponin A)

Structure for NP0047638 (Yayoisaponin A)

3D Structure for NP0047638 (Yayoisaponin A)