NP-MRD: Showing NP-Card for Trigoneoside XIIIa (NP0049063)

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Record Information

Version

1.0

Created at

2022-03-17 21:06:32 UTC

Updated at

2022-03-17 21:06:32 UTC

NP-MRD ID

NP0049063

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Trigoneoside XIIIa

Description

Trigoneoside XIIIa 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. Trigoneoside XIIIa is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, trigoneoside xiiia has been detected, but not quantified in, fenugreeks and herbs and spices. Trigoneoside XIIIa is found in Dioscorea cayenensis , Dioscorea nipponica , Dioscorea parviflora, Dioscorea villosa , Trigonella foenum and Trigonella foenum-graecum L. . It was first documented in 2000 (PMID: 11413487). This could make trigoneoside xiiia a potential biomarker for the consumption of these foods (PMID: 16902246) (PMID: 17374880) (PMID: 20044567).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241217112D          

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M  END


  Mrv0541 02241217112D          

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    8.7060   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1913   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7302   -0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4012   -1.9063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -2.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3462   -1.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2027    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9176    1.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6326    0.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6326   -0.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9176   -0.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2027   -0.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9176    2.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3462    1.2092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3462   -0.4406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9176   -1.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6326   -1.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 19 31  1  0  0  0  0
 20 24  1  0  0  0  0
 21 32  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 38 54  1  0  0  0  0
 40 43  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 50  1  0  0  0  0
 48 49  1  0  0  0  0
 50 75  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 55 60  1  0  0  0  0
 56 57  1  0  0  0  0
 56 61  1  0  0  0  0
 57 58  1  0  0  0  0
 57 62  1  0  0  0  0
 58 59  1  0  0  0  0
 58 63  1  0  0  0  0
 64 65  1  0  0  0  0
 64 69  1  0  0  0  0
 65 66  1  0  0  0  0
 65 70  1  0  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 73  1  0  0  0  0
 73 74  1  0  0  0  0
 75 76  1  0  0  0  0
 75 80  1  0  0  0  0
 76 77  1  0  0  0  0
 76 81  1  0  0  0  0
 77 78  1  0  0  0  0
 77 82  1  0  0  0  0
 78 79  1  0  0  0  0
 78 83  1  0  0  0  0
 79 80  1  0  0  0  0
 79 84  1  0  0  0  0
 84 85  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049063

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3

> <INCHI_KEY>
GJVYYBVWPSQRTC-UHFFFAOYSA-N

> <FORMULA>
C57H94O28

> <MOLECULAR_WEIGHT>
1227.3395

> <EXACT_MASS>
1226.593162424

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
127.32120240865396

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-4.041666379999999

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.885927743199924

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.460813414514735

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016

> <JCHEM_POLAR_SURFACE_AREA>
445.44000000000017

> <JCHEM_REFRACTIVITY>
284.2988

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.976   1.487   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.976  -0.053   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.644  -0.822   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.690  -0.053   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.690   1.487   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.644   2.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.025  -0.822   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.357  -0.053   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.357   1.487   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.025   2.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.692   2.257   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.692   3.797   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.357   4.567   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.025   3.797   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.155   1.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.060   3.027   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.155   4.272   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.526   3.502   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.526   5.042   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.060   5.519   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.311  -0.822   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.690   3.027   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.851   5.329   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.586   6.982   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.056   4.880   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.682   3.474   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.214   3.314   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.120   4.559   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.840   1.905   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.372   1.746   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.844   6.548   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.645  -0.053   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.645   1.487   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -5.977   2.257   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.312   1.487   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.312  -0.053   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.977  -0.822   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.977  -2.362   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -8.644  -0.822   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.644   2.257   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -5.977   3.797   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -7.312   4.567   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -9.978   1.487   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.978  -0.053   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -11.313  -0.822   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.645  -0.053   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -12.645   1.487   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -11.313   2.257   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -11.313   3.797   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.979   2.257   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.979  -0.822   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -11.313  -2.362   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.645  -3.132   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -4.645  -3.132   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.645  -4.672   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.311  -5.442   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.976  -4.672   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.976  -3.132   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -3.311  -2.362   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -5.977  -5.442   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -3.311  -6.982   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.644  -5.442   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.644  -2.362   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.999   0.340   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      14.093  -0.907   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.719  -2.314   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      16.251  -2.475   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.157  -1.228   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0      16.531   0.178   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      12.563  -0.746   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      13.816  -3.558   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      16.877  -3.882   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      18.687  -1.390   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      19.313  -2.796   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -15.312   1.487   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -16.646   2.257   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -17.981   1.487   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -17.981  -0.053   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -16.646  -0.822   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -15.312  -0.053   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -16.646   3.797   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -19.313   2.257   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -19.313  -0.822   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -16.646  -2.362   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -17.981  -3.132   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   22                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   23                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   12   16   20                                                  
CONECT   18   16   19                                                       
CONECT   19   18   20   25   31                                             
CONECT   20   17   19   24                                                  
CONECT   21    2   32                                                       
CONECT   22    5                                                            
CONECT   23   12                                                            
CONECT   24   20                                                            
CONECT   25   19   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   64                                                       
CONECT   31   19                                                            
CONECT   32   21   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   32   36   38                                                  
CONECT   38   37   54                                                       
CONECT   39   36                                                            
CONECT   40   35   43                                                       
CONECT   41   34   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   49                                                  
CONECT   49   48                                                            
CONECT   50   47   75                                                       
CONECT   51   46                                                            
CONECT   52   45   53                                                       
CONECT   53   52                                                            
CONECT   54   38   55   59                                                  
CONECT   55   54   56   60                                                  
CONECT   56   55   57   61                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   63                                                  
CONECT   59   54   58                                                       
CONECT   60   55                                                            
CONECT   61   56                                                            
CONECT   62   57                                                            
CONECT   63   58                                                            
CONECT   64   30   65   69                                                  
CONECT   65   64   66   70                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   64   68                                                       
CONECT   70   65                                                            
CONECT   71   66                                                            
CONECT   72   67                                                            
CONECT   73   68   74                                                       
CONECT   74   73                                                            
CONECT   75   50   76   80                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   82                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   84                                                  
CONECT   80   75   79                                                       
CONECT   81   76                                                            
CONECT   82   77                                                            
CONECT   83   78                                                            
CONECT   84   79   85                                                       
CONECT   85   84                                                            
MASTER        0    0    0    0    0    0    0    0   85    0  188    0
END

View in JSmol

Synonyms

Value	Source
(-)-Trigoneoside xiiia	HMDB

Chemical Formula

C₅₇H₉₄O₂₈

Average Mass

1227.3395 Da

Monoisotopic Mass

1226.59316 Da

IUPAC Name

2-({3,5-dihydroxy-2-[(4-hydroxy-6-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-18-en-16-yl]oxy}-2-(hydroxymethyl)-5-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-3-yl)oxy]-6-(hydroxymethyl)oxan-4-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

290348-13-9

SMILES

CC(CCC1(O)OC2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C57H94O28/c1-21(20-75-50-42(69)40(67)36(63)30(16-58)78-50)8-13-57(74)22(2)34-29(85-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)77-54-49(84-51-43(70)39(66)35(62)23(3)76-51)45(72)47(33(19-61)81-54)82-53-46(73)48(38(65)32(18-60)80-53)83-52-44(71)41(68)37(64)31(17-59)79-52/h6,21-23,25-54,58-74H,7-20H2,1-5H3

InChI Key

GJVYYBVWPSQRTC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Dioscorea cayenensis	Plant	KNApSAcK
Dioscorea nipponica	Plant	KNApSAcK
Dioscorea parviflora	Plant	KNApSAcK
Dioscorea villosa	Plant	KNApSAcK
Trigonella foenum	Plant	KNApSAcK
Trigonella foenum-graecum	FooDB	KNAPSACK
Trigonella foenum-graecum L.	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
Oligosaccharide
22-hydroxysteroid
Diterpenoid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Fatty acyl
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Organoheterocyclic compound
Oxacycle
Polyol
Acetal
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organooxygen compound
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	-1.2	ALOGPS
logP	-4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	445.44 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	284.3 m³·mol⁻¹	ChemAxon
Polarizability	127.32 Å³	ChemAxon
Number of Rings	10	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

HMDB0038313

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB017645

KNApSAcK ID

C00033445

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

85194599

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 Trigoneoside XIIIa (NP0049063)

MOL for NP0049063 (Trigoneoside XIIIa)

3D MOL for NP0049063 (Trigoneoside XIIIa)

3D SDF for NP0049063 (Trigoneoside XIIIa)

3D-SDF for NP0049063 (Trigoneoside XIIIa)

PDB for NP0049063 (Trigoneoside XIIIa)

3D PDB for NP0049063 (Trigoneoside XIIIa)

SMILES for NP0049063 (Trigoneoside XIIIa)

INCHI for NP0049063 (Trigoneoside XIIIa)

Structure for NP0049063 (Trigoneoside XIIIa)

3D Structure for NP0049063 (Trigoneoside XIIIa)