NP-MRD: Showing NP-Card for Sprengerinin C (NP0140864)

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Record Information

Version

2.0

Created at

2022-06-29 21:55:43 UTC

Updated at

2022-06-29 21:55:43 UTC

NP-MRD ID

NP0140864

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sprengerinin C

Description

Sprengerinin C 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. Sprengerinin C is found in Sansevieria ehrenbergii. Sprengerinin C was first documented in 2013 (PMID: 23684542). Based on a literature review very few articles have been published on Sprengerinin C (PMID: 34649046).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292223552D          

 60 68  0  0  1  0            999 V2000
    8.5863    0.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7723    0.2787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4353   -0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1441    0.5463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5574   -0.0337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8245    0.3451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9582    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7738    1.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6386    0.9580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0089    0.2207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5556   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1091    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.9327    0.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1266    1.2936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.0436    2.7201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.1544    4.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5800    0.6043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8569   -0.0371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  2  1  1  6  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
 18 19  2  0  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  6  0  0  0
 35 34  1  1  0  0  0
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 12 57  1  6  0  0  0
  6 58  1  1  0  0  0
  5 59  1  0  0  0  0
 59 60  1  0  0  0  0
  2 60  1  0  0  0  0
M  END

     RDKit          3D

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M  END


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M  END
> <DATABASE_ID>
NP0140864

> <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]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/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,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-/m1/s1

> <INCHI_KEY>
HSOMTBUZSIVDQK-QYOOOATOSA-N

> <FORMULA>
C44H70O16

> <MOLECULAR_WEIGHT>
855.028

> <EXACT_MASS>
854.466386174

$$$$

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  O   UNK     0      -1.121  11.600   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.196  11.779   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -5.888   9.206   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.198   3.880   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -4.816   1.128   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -6.353   1.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -7.200  -0.069   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.737   0.020   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.428   1.396   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.582   2.683   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.045   2.594   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.273   4.059   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -10.966   1.486   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -9.583  -1.266   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      -6.508  -1.445   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.562  -0.696   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       8.315  -0.884   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      10.606  -1.585   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      12.445   2.211   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      13.965   1.961   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   60                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9   59                                             
CONECT    6    5    7   58                                                  
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   57                                             
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   56                                             
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   45                                                  
CONECT   28   27   29   44                                                  
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   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   28                                                            
CONECT   45   27   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50                                                            
CONECT   53   49                                                            
CONECT   54   48                                                            
CONECT   55   47                                                            
CONECT   56   20                                                            
CONECT   57   12                                                            
CONECT   58    6                                                            
CONECT   59    5   60                                                       
CONECT   60   59    2                                                       
MASTER        0    0    0    0    0    0    0    0   60    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₁₆

Average Mass

855.0280 Da

Monoisotopic Mass

854.46639 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=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[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/C44H70O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-40-35(51)33(49)31(47)21(3)55-40)36(52)37(29(16-45)57-41)58-39-34(50)32(48)27(46)18-53-39/h6,19-21,23-41,45-52H,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-/m1/s1

InChI Key

HSOMTBUZSIVDQK-QYOOOATOSA-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
Sansevieria ehrenbergii	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

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

Not Available

Chemspider ID

24711852

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583957

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu B, Li B, Chen G, Pan Y, Zhou D, Li N: Spirostane saponins with a rearranged A/B ring system isolated from the rhizomes of Ophiopogon japonicus. Phytochemistry. 2022 Jan;193:112975. doi: 10.1016/j.phytochem.2021.112975. Epub 2021 Oct 12. [PubMed:34649046 ]
Zeng KW, Li N, Dong X, Ma ZZ, Jiang Y, Jin HW, Tu PF: Sprengerinin C exerts anti-tumorigenic effects in hepatocellular carcinoma via inhibition of proliferation and angiogenesis and induction of apoptosis. Eur J Pharmacol. 2013 Aug 15;714(1-3):261-73. doi: 10.1016/j.ejphar.2013.04.026. Epub 2013 May 15. [PubMed:23684542 ]

Showing NP-Card for Sprengerinin C (NP0140864)

MOL for NP0140864 (Sprengerinin C)

3D MOL for NP0140864 (Sprengerinin C)

3D SDF for NP0140864 (Sprengerinin C)

3D-SDF for NP0140864 (Sprengerinin C)

PDB for NP0140864 (Sprengerinin C)

3D PDB for NP0140864 (Sprengerinin C)

SMILES for NP0140864 (Sprengerinin C)

INCHI for NP0140864 (Sprengerinin C)

Structure for NP0140864 (Sprengerinin C)

3D Structure for NP0140864 (Sprengerinin C)