NP-MRD: Showing NP-Card for Tribulosin (NP0140521)

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Record Information

Version

2.0

Created at

2022-06-29 21:38:26 UTC

Updated at

2022-06-29 21:38:26 UTC

NP-MRD ID

NP0140521

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tribulosin

Description

Tribulosin 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. Tribulosin is found in Tribulus cistoides and Tribulus terrestris. Tribulosin was first documented in 2002 (PMID: 12587699). Based on a literature review a significant number of articles have been published on Tribulosin (PMID: 31944362) (PMID: 35649148) (PMID: 33804648) (PMID: 22115037) (PMID: 20453871) (PMID: 17719068).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223382D          

 80 90  0  0  1  0            999 V2000
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M  END

     RDKit          3D

170180  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306292223382D          

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   -4.7186    6.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2653    7.1435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4417    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714    6.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6356    7.8807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5422    6.5021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8017    5.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3205    2.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036    0.6522    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8569   -0.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6805    0.0109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0508    0.7481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5974    1.4374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7738    1.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677    2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8744    0.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1338   -0.6784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4866   -0.7743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084   -0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542   -0.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6817   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670    1.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    1.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  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
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  5  9  1  6  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  1  0  0  0
 32 33  1  0  0  0  0
 29 34  1  1  0  0  0
 35 34  1  1  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  0  0  0  0
 39 40  1  0  0  0  0
 35 40  1  0  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 38 43  1  6  0  0  0
 37 44  1  1  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 45 50  1  0  0  0  0
 48 51  1  6  0  0  0
 47 52  1  1  0  0  0
 46 53  1  6  0  0  0
 36 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  6  0  0  0
 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
 28 64  1  1  0  0  0
 27 65  1  6  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 66 71  1  0  0  0  0
 70 72  1  6  0  0  0
 69 73  1  1  0  0  0
 68 74  1  6  0  0  0
 67 75  1  6  0  0  0
 20 76  1  6  0  0  0
 12 77  1  6  0  0  0
  6 78  1  1  0  0  0
  5 79  1  0  0  0  0
 79 80  1  0  0  0  0
  2 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140521

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-48-40(65)36(61)29(58)19-69-48/h21-52,56-68H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1

> <INCHI_KEY>
YYCFEJVBMMGRLX-BTLNAVNBSA-N

> <FORMULA>
C55H90O25

> <MOLECULAR_WEIGHT>
1151.3

> <EXACT_MASS>
1150.577118398

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
170

> <JCHEM_AVERAGE_POLARIZABILITY>
122.30111671432407

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4-hydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.24

> <JCHEM_LOGP>
-1.2137134423333318

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.18182911041858

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75227001053543

> <JCHEM_PKA_STRONGEST_BASIC>
-3.655542355915073

> <JCHEM_POLAR_SURFACE_AREA>
373.7500000000001

> <JCHEM_REFRACTIVITY>
268.01370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4-hydroxy-5-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy})oxan-2-yl]oxy}-6-(hydroxymethyl)-2-[(1'R,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'S,16'S,18'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosane]oxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      16.028   0.271   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.508   0.520   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.532  -0.671   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.013  -0.421   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.469   1.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.374  -0.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.006   0.644   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.255   2.164   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.778   2.396   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.887   2.871   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.792   1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.483   0.412   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.637  -0.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.100  -0.785   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.408   0.591   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.255   1.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.563   3.254   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.026   3.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.180   2.057   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.871   0.681   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.025  -0.606   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.487  -0.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.204   0.859   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.642   2.146   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.741   0.949   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.432   2.325   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.970   2.415   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.661   3.791   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.815   5.077   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.277   4.988   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.586   3.612   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.431   6.275   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.106   6.185   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.506   6.454   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -3.660   7.740   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.351   9.117   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.505  10.403   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.967  10.314   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.276   8.938   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.122   7.651   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.261   8.848   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.952   7.472   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -1.121  11.600   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.196  11.779   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.350  13.066   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.041  14.442   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.195  15.729   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.657  15.639   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.966  14.263   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -1.812  12.977   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -0.811  16.926   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -3.886  17.105   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.578  14.532   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -6.579  10.582   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.117  10.672   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -8.808  12.048   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.962  13.335   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.424  13.245   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -5.733  11.869   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -8.653  14.711   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -10.345  12.137   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -8.963   9.385   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      -6.353   1.217   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.200  -0.069   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -8.737   0.020   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -9.428   1.396   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -8.582   2.683   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      -7.045   2.594   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -10.966   1.486   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -9.583  -1.266   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -6.508  -1.445   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   80                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   79                                             
CONECT    6    5    7   78                                                  
CONECT    7    6    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11    7   13   77                                             
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   15   21   76                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23   19                                                       
CONECT   25   23   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   28   65                                                  
CONECT   28   27   29   64                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   26                                                       
CONECT   32   30   33                                                       
CONECT   33   32                                                            
CONECT   34   29   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   54                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39   42                                                       
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   47                                                            
CONECT   53   46                                                            
CONECT   54   36   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   28                                                            
CONECT   65   27   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68   75                                                  
CONECT   68   67   69   74                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71   72                                                  
CONECT   71   70   66                                                       
CONECT   72   70                                                            
CONECT   73   69                                                            
CONECT   74   68                                                            
CONECT   75   67                                                            
CONECT   76   20                                                            
CONECT   77   12                                                            
CONECT   78    6                                                            
CONECT   79    5   80                                                       
CONECT   80   79    2                                                       
MASTER        0    0    0    0    0    0    0    0   80    0  180    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₅H₉₀O₂₅

Average Mass

1151.3000 Da

Monoisotopic Mass

1150.57712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@H](C)CO1

InChI Identifier

InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-48-40(65)36(61)29(58)19-69-48/h21-52,56-68H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1

InChI Key

YYCFEJVBMMGRLX-BTLNAVNBSA-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
Tribulus cistoides	LOTUS Database	35616633
Tribulus terrestris	LOTUS Database	35616633

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
Triterpenoid
Spirostane skeleton
Oligosaccharide
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00034330

Chemspider ID

57546285

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71312536

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang C, Wang S, Guo F, Ma T, Zhang L, Sun L, Wang Y, Zhang X: Analysis of variations in the contents of steroidal saponins in Fructus Tribuli during stir-frying treatment. Biomed Chromatogr. 2020 Apr;34(4):e4794. doi: 10.1002/bmc.4794. Epub 2020 Jan 31. [PubMed:31944362 ]
Kumar B, Misra A, Singh SP, Dhar YV, Rawat P, Chattopadhyay D, Barik SK, Srivastava S: In-silico efficacy of potential phytomolecules from Ayurvedic herbs as an adjuvant therapy in management of COVID-19. J Food Drug Anal. 2021 Dec 15;29(4):559-580. doi: 10.38212/2224-6614.3380. [PubMed:35649148 ]
Efimova SS, Ostroumova OS: Is the Membrane Lipid Matrix a Key Target for Action of Pharmacologically Active Plant Saponins? Int J Mol Sci. 2021 Mar 20;22(6):3167. doi: 10.3390/ijms22063167. [PubMed:33804648 ]
Zhang S, Li H, Yang SJ: Tribulosin suppresses apoptosis via PKC epsilon and ERK1/2 signaling pathway during hypoxia/reoxygenation in neonatal rat ventricular cardiac myocytes. J Asian Nat Prod Res. 2011 Dec;13(12):1135-45. doi: 10.1080/10286020.2011.627327. [PubMed:22115037 ]
Zhang S, Li H, Yang SJ: Tribulosin protects rat hearts from ischemia/reperfusion injury. Acta Pharmacol Sin. 2010 Jun;31(6):671-8. doi: 10.1038/aps.2010.45. Epub 2010 May 10. [PubMed:20453871 ]
Dinchev D, Janda B, Evstatieva L, Oleszek W, Aslani MR, Kostova I: Distribution of steroidal saponins in Tribulus terrestris from different geographical regions. Phytochemistry. 2008 Jan;69(1):176-86. doi: 10.1016/j.phytochem.2007.07.003. Epub 2007 Aug 23. [PubMed:17719068 ]
Deepak M, Dipankar G, Prashanth D, Asha MK, Amit A, Venkataraman BV: Tribulosin and beta-sitosterol-D-glucoside, the anthelmintic principles of Tribulus terrestris. Phytomedicine. 2002 Dec;9(8):753-6. doi: 10.1078/094471102321621395. [PubMed:12587699 ]

Showing NP-Card for Tribulosin (NP0140521)

MOL for NP0140521 (Tribulosin)

3D MOL for NP0140521 (Tribulosin)

3D SDF for NP0140521 (Tribulosin)

3D-SDF for NP0140521 (Tribulosin)

PDB for NP0140521 (Tribulosin)

3D PDB for NP0140521 (Tribulosin)

SMILES for NP0140521 (Tribulosin)

INCHI for NP0140521 (Tribulosin)

Structure for NP0140521 (Tribulosin)

3D Structure for NP0140521 (Tribulosin)