Np mrd loader

Showing NP-Card for Protodegalactotigonin (NP0049738)

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Record Information
Version2.0
Created at2022-03-17 21:17:18 UTC
Updated at2022-03-17 21:17:18 UTC
NP-MRD IDNP0049738
Secondary Accession NumbersNone
Natural Product Identification
Common NameProtodegalactotigonin
DescriptionProtodegalactotigonin 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. Protodegalactotigonin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, protodegalactotigonin has been detected, but not quantified in, several different foods, such as red bell peppers, green vegetables, soft-necked garlics, yellow bell peppers, and italian sweet red peppers. Protodegalactotigonin is found in Polianthes tuberosa , Capsicum annuum, Solanum nigrum L. , Tribulus parvispinus Presl and Tribulus terrestris . This could make protodegalactotigonin a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049738 (Protodegalactotigonin)


  Mrv0541 02241209102D          

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M  END
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3D MOL for NP0049738 (Protodegalactotigonin)

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3D SDF for NP0049738 (Protodegalactotigonin)

  Mrv0541 02241209102D          

 84 93  0  0  0  0            999 V2000
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   -5.9209   -0.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386    0.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150   -0.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1444    0.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9208    0.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5489    0.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5453   -1.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4687   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4673   -2.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1888   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9103   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167   -3.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6167   -1.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9103   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1888   -1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1888   -0.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0725    2.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  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
 30 52  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 47  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 49  1  0  0  0  0
 44 45  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
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 67  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 65  1  0  0  0  0
 57 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 69  1  0  0  0  0
 61 62  1  0  0  0  0
 61 84  1  0  0  0  0
 62 63  1  0  0  0  0
 62 71  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 66 74  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
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 82  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 78 81  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049738

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3

> <INCHI_KEY>
FJLUJBDSFBGOPL-UHFFFAOYSA-N

> <FORMULA>
C56H94O28

> <MOLECULAR_WEIGHT>
1215.3288

> <EXACT_MASS>
1214.593162424

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
127.8777806095912

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(4,5-dihydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-4.052661923333332

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.8932055219067

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.463368551765504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786119366911016

> <JCHEM_POLAR_SURFACE_AREA>
445.44000000000017

> <JCHEM_REFRACTIVITY>
279.03

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({2-[(4,5-dihydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049738 (Protodegalactotigonin)
Download
PDB for NP0049738 (Protodegalactotigonin)
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       6.502   1.791   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.971   0.323   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.058  -0.918   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.956  -2.168   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.045  -3.409   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.580  -2.922   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.249  -3.689   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.915  -2.919   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.913  -1.373   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.257  -0.598   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.583  -1.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.760   0.144   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.246  -5.228   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.910  -6.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.566  -5.225   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.758  -5.990   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.102  -5.213   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.099  -3.658   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.755  -2.881   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.586  -3.684   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.586  -2.134   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.423  -5.977   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.765  -5.200   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.091  -5.961   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.433  -5.187   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.754  -5.946   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -8.751  -7.472   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -3.421  -2.868   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.767  -3.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.089  -2.881   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.089  -1.329   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       8.426  -1.701   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.426  -0.159   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.759   1.342   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.962  -0.331   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.870   0.911   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.402   0.741   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.979  -0.685   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.348   1.955   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.875   1.739   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.821   2.953   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      15.247   4.381   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      16.193   5.595   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      15.616   7.018   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.565   8.232   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.922   1.313   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.345   2.740   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.294   3.950   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.717   5.382   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      18.666   6.593   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      19.818   3.738   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -7.433  -3.630   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -8.751  -2.868   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.178  -3.694   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -10.090  -5.153   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.424  -5.923   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -11.424  -7.457   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -12.768  -8.232   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -10.857   2.455   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -12.304   1.937   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -13.479   2.932   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -14.926   2.414   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -16.101   3.409   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.090  -5.915   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -12.761  -5.151   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -12.761  -3.602   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -11.419  -2.827   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -11.052  -0.870   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -12.579   0.423   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -14.028  -0.097   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0     -15.203   0.900   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -16.652   0.379   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -17.825   1.375   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -14.085  -2.837   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -15.808  -3.832   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0     -15.806  -5.356   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0     -17.152  -6.133   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -18.499  -5.356   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0     -19.818  -6.118   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -19.818  -3.040   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -18.499  -3.802   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -17.152  -3.055   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -17.152  -1.503   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -13.202   4.445   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   52                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   23   28   30                                                  
CONECT   30   29   31   52                                                  
CONECT   31   30                                                            
CONECT   32    4   33                                                       
CONECT   33    2   32   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   47                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   47                                                            
CONECT   47   41   46   48                                                  
CONECT   48   47   49   51                                                  
CONECT   49   43   48   50                                                  
CONECT   50   49                                                            
CONECT   51   48                                                            
CONECT   52   25   30   53                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   67                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57                                                            
CONECT   59   60                                                            
CONECT   60   59   61   69                                                  
CONECT   61   60   62   84                                                  
CONECT   62   61   63   71                                                  
CONECT   63   62                                                            
CONECT   64   65                                                            
CONECT   65   56   64   66                                                  
CONECT   66   65   67   74                                                  
CONECT   67   54   66   68                                                  
CONECT   68   67   69                                                       
CONECT   69   60   68   70                                                  
CONECT   70   69   71                                                       
CONECT   71   62   70   72                                                  
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   66   75                                                       
CONECT   75   74   76   82                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   81                                                  
CONECT   79   78                                                            
CONECT   80   81                                                            
CONECT   81   78   80   82                                                  
CONECT   82   75   81   83                                                  
CONECT   83   82                                                            
CONECT   84   61                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  186    0
END

Download
3D PDB for NP0049738 (Protodegalactotigonin)
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SMILES for NP0049738 (Protodegalactotigonin)
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
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INCHI for NP0049738 (Protodegalactotigonin)
InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3
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SynonymsNot Available
Chemical FormulaC56H94O28
Average Mass1215.3288 Da
Monoisotopic Mass1214.59316 Da
IUPAC Name2-({2-[(4,5-dihydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name2-({2-[(4,5-dihydroxy-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]icosan-16-yl]oxy}-2-(hydroxymethyl)oxan-3-yl)oxy]-5-hydroxy-6-(hydroxymethyl)-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-3-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry Number126643-25-2
SMILES
CC(CCC1(O)OC2CC3C4CCC5CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(OC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C56H94O28/c1-21(19-74-49-43(70)39(66)36(63)30(15-57)77-49)7-12-56(73)22(2)34-29(84-56)14-27-25-6-5-23-13-24(8-10-54(23,3)26(25)9-11-55(27,34)4)76-51-45(72)41(68)46(33(18-60)80-51)81-53-48(83-52-44(71)40(67)37(64)31(16-58)78-52)47(38(65)32(17-59)79-53)82-50-42(69)35(62)28(61)20-75-50/h21-53,57-73H,5-20H2,1-4H3
InChI KeyFJLUJBDSFBGOPL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agave amicaPlant
Allium sativumFooDB
Capsicum annuumLOTUS Database
Solanum nigrumPlant
Tribulus parvispinus PreslPlant
Tribulus terrestrisPlant
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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassSteroidal glycosides  
Direct ParentSteroidal saponins  
Alternative Parents
Substituents
  • Steroidal saponin
    • 

  • Diterpene glycoside
    • 

  • Furostane-skeleton
    • 

  • Oligosaccharide
    • 

  • 22-hydroxysteroid
    • 

  • Diterpenoid
    • 

  • Hydroxysteroid
    • 

  • Terpene glycoside
    • 

  • Fatty acyl glycoside
    • 

  • Alkyl glycoside
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Oxane
    • 

  • Fatty acyl
    • 

  • Tetrahydrofuran
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Oxacycle
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Acetal
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.1ALOGPS
logP-4.1ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)11.46ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count28ChemAxon
Hydrogen Donor Count17ChemAxon
Polar Surface Area445.44 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity279.03 m³·mol⁻¹ChemAxon
Polarizability127.88 ųChemAxon
Number of Rings10ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0040872  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020702  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14464370  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References