NP-MRD: Showing NP-Card for Deltonin (NP0044581)

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Record Information

Version

2.0

Created at

2022-02-24 21:07:34 UTC

Updated at

2022-02-24 21:07:34 UTC

NP-MRD ID

NP0044581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Deltonin

Description

Deltonin 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. Thus, deltonin is considered to be a sterol. Deltonin is found in Allium vineale , Balanites aegyptiaca , Balanites roxburghii, Dioscorea cayenensis , Dioscorea cyphocarpa, Dioscorea deltoidea , Dioscorea nipponica , Dioscorea parviflora, Ophiopogon planiscapus, Paris polyphylla, Rhapis humilis and Trigonella foenum-graecum. Deltonin was first documented in 2007 (PMID: 17887511). Based on a literature review a significant number of articles have been published on Deltonin (PMID: 32280228) (PMID: 30083104) (PMID: 25866222) (PMID: 25698242) (PMID: 25612440) (PMID: 25554580).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222072D          

 62 70  0  0  1  0            999 V2000
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  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  6  5  1  6  0  0  0
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  9 10  1  6  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652302242222072D          

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 61 62  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0044581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[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]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/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

> <INCHI_KEY>
OLAMGHNQGZIWHZ-YIKYYZBWSA-N

> <FORMULA>
C45H72O17

> <MOLECULAR_WEIGHT>
885.054

> <EXACT_MASS>
884.476950858

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
96.2631114612164

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
0.661708483666668

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.36393315816369

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.878242018656751

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813782845289767

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
215.96210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  C   UNK     0       3.642  -4.113   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.105  -4.024   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.414  -2.648   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.124  -2.558   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.815  -1.182   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.031   0.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.660   1.481   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.197   1.570   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.186   2.767   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.505   4.144   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.341   5.430   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.879   5.341   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.725   6.628   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.262   6.538   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.109   7.825   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.034   8.004   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.880   9.290   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.496   8.093   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.195   9.469   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.350   6.807   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.887   6.896   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.724   2.678   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.570   3.965   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.107   3.875   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       2.415   1.302   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.569   0.015   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.260  -1.361   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.797  -1.451   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.489  -2.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.026  -2.916   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.872  -1.629   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.563  -3.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.181  -0.253   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.027   1.033   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.565   0.944   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.256  -0.432   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.793  -0.522   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.888   0.561   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.256  -0.146   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.779   0.086   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.470  -1.290   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.446  -0.099   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.966  -0.349   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.509  -1.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      20.029  -2.039   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.533  -2.981   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      16.014  -2.731   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.375  -2.373   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.607  -3.895   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.007  -1.666   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.484  -1.898   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.316  -3.194   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.638  -3.185   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.101  -3.095   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.410  -1.719   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.644  -0.164   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.970  -3.845   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.507  -3.755   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -0.279  -5.221   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.125  -6.508   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       1.259  -5.311   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.950  -6.687   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   61                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   57                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   22                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   11   21                                                  
CONECT   21   20                                                            
CONECT   22    9   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25    6   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   56                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   55                                             
CONECT   32   31                                                            
CONECT   33   31   34   56                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   55                                                  
CONECT   37   36   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   50                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   47   48                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   41   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   39   51                                                  
CONECT   51   50   37   52   53                                             
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   36   31                                                  
CONECT   56   33   28                                                       
CONECT   57    4   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59    2   62                                                  
CONECT   62   61                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  140    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₇₂O₁₇

Average Mass

885.0540 Da

Monoisotopic Mass

884.47695 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[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]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/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-35(52)33(50)31(48)21(3)56-40)37(54)38(29(17-47)59-42)60-41-36(53)34(51)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3/t19-,20+,21+,23+,24-,25+,26+,27+,28-,29-,30+,31+,32-,33-,34+,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1

InChI Key

OLAMGHNQGZIWHZ-YIKYYZBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Pyridine-d5, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Allium vineale	Plant	KNApSAcK
Balanites aegyptiaca	Plant	KNApSAcK
Balanites roxburghii	LOTUS Database	35616633
Dioscorea cayenensis	Plant	KNApSAcK
Dioscorea cyphocarpa	Plant	KNApSAcK
Dioscorea deltoidea	Plant	KNApSAcK
Dioscorea nipponica	Plant	KNApSAcK
Dioscorea parviflora	Plant	KNApSAcK
Dioscorea villosa	Linington's dataset npmrd_submissions_20220207	17887511
Ophiopogon planiscapus	LOTUS Database	35616633
Paris polyphylla	LOTUS Database	35616633
Rhapis humilis	LOTUS Database	35616633
Trigonella foenum-graecum	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
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid (CHEBI:4389 )
spirostan (C08894 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.78	ALOGPS
logP	0.66	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.88	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	215.96 m³·mol⁻¹	ChemAxon
Polarizability	96.26 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00003571

Chemspider ID

390460

KEGG Compound ID

C08894

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

441884

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

rw1808251

References

General References

Hayes PY, Lambert LK, Lehmann R, Penman K, Kitching W, De Voss JJ: Complete (1)H and (13)C assignments of the four major saponins from Dioscorea villosa (wild yam). Magn Reson Chem. 2007 Nov;45(11):1001-5. doi: 10.1002/mrc.2071. [PubMed:17887511 ]
Zhang Y, Tian Z, Wan H, Liu W, Kong F, Ma G: Deltonin Ameliorates Cerebral Ischemia/Reperfusion Injury in Correlation with Modulation of Autophagy and Inflammation. Neuropsychiatr Dis Treat. 2020 Mar 31;16:871-879. doi: 10.2147/NDT.S227988. eCollection 2020. [PubMed:32280228 ]
Siddiqui MA, Ali Z, Chittiboyina AG, Khan IA: Hepatoprotective Effect of Steroidal Glycosides From Dioscorea villosa on Hydrogen Peroxide-Induced Hepatotoxicity in HepG2 Cells. Front Pharmacol. 2018 Jul 23;9:797. doi: 10.3389/fphar.2018.00797. eCollection 2018. [PubMed:30083104 ]
Xie YL, Fan M, Jiang RM, Wang ZL, Li Y: Deltonin induced both apoptosis and autophagy in head and neck squamous carcinoma FaDu cell. Neoplasma. 2015;62(3):419-31. doi: 10.4149/neo_2015_050. [PubMed:25866222 ]
Tang YN, Pang YX, He XC, Zhang YZ, Zhang JY, Zhao ZZ, Yi T, Chen HB: UPLC-QTOF-MS identification of metabolites in rat biosamples after oral administration of Dioscorea saponins: a comparative study. J Ethnopharmacol. 2015 May 13;165:127-40. doi: 10.1016/j.jep.2015.02.017. Epub 2015 Feb 16. [PubMed:25698242 ]
Wang JJ, Liu YX, Wen D, Yu HS, Kang LP, Pang X, Zhao Yang, Ma BP, Chen YD: [Study on steroidal saponins from Dioscorea zingiberensis and their platelet aggregation activities]. Zhongguo Zhong Yao Za Zhi. 2014 Oct;39(19):3782-7. [PubMed:25612440 ]
Tong Q, Zhao Q, Qing Y, Hu X, Jiang L, Wu X: Deltonin inhibits angiogenesis by regulating VEGFR2 and subsequent signaling pathways in endothelial cells. Steroids. 2015 Apr;96:30-6. doi: 10.1016/j.steroids.2014.12.019. Epub 2014 Dec 30. [PubMed:25554580 ]
Pang X, Wen D, Zhao Y, Xiong CQ, Wang XQ, Yu LY, Ma BP: Steroidal saponins obtained by biotransformation of total furostanol glycosides from Dioscorea zingiberensis with Absidia coerulea. Carbohydr Res. 2015 Jan 30;402:236-40. doi: 10.1016/j.carres.2014.11.011. Epub 2014 Nov 29. [PubMed:25498025 ]
Zheng L, Zhou Y, Zhang JY, Song M, Yuan Y, Xiao YJ, Xiang T: Two new steroidal saponins from the rhizomes of Dioscorea zingiberensis. Chin J Nat Med. 2014 Feb;12(2):142-7. doi: 10.1016/S1875-5364(14)60023-6. [PubMed:24636066 ]

Showing NP-Card for Deltonin (NP0044581)

MOL for NP0044581 (Deltonin)

3D MOL for NP0044581 (Deltonin)

3D SDF for NP0044581 (Deltonin)

3D-SDF for NP0044581 (Deltonin)

PDB for NP0044581 (Deltonin)

3D PDB for NP0044581 (Deltonin)

SMILES for NP0044581 (Deltonin)

INCHI for NP0044581 (Deltonin)

Structure for NP0044581 (Deltonin)

3D Structure for NP0044581 (Deltonin)