NP-MRD: Showing NP-Card for Zingibroside R1 (NP0141199)

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Record Information

Version

1.0

Created at

2022-06-29 22:17:14 UTC

Updated at

2022-06-29 22:17:14 UTC

NP-MRD ID

NP0141199

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Zingibroside R1

Description

Zingibroside R1 belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Zingibroside R1 is found in Meryta lanceolata, Panax japonicus and Polyscias fruticosa. It was first documented in 2016 (PMID: 28861969). Based on a literature review a significant number of articles have been published on Zingibroside R1 (PMID: 33818668) (PMID: 32987784) (PMID: 31426477) (PMID: 30989959).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200172D          

 56 62  0  0  1  0            999 V2000
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  2  1  1  1  0  0  0
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  5 33  1  1  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306302200172D          

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   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  2  1  1  1  0  0  0
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 22 23  1  0  0  0  0
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 10 30  1  1  0  0  0
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  5 33  1  1  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
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 38 40  1  1  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 37 43  1  6  0  0  0
 36 44  1  1  0  0  0
 35 45  1  6  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
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 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  1  0  0  0
 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0141199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42-/m0/s1

> <INCHI_KEY>
WJQOMUVKRDJBGZ-COUNGWPASA-N

> <FORMULA>
C42H66O14

> <MOLECULAR_WEIGHT>
794.976

> <EXACT_MASS>
794.445256805

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510  -2.103   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.742  -1.380   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      21.354  -1.897   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      22.894  -1.897   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   33                                                  
CONECT    6    5    7   31   32                                             
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15   30                                             
CONECT   11   10    2   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   10   16   29                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23   26                                             
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   24   25                                             
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   21                                                            
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   15                                                            
CONECT   30   10                                                            
CONECT   31    6                                                            
CONECT   32    6                                                            
CONECT   33    5   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   45                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   37                                                            
CONECT   44   36                                                            
CONECT   45   35   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₆₆O₁₄

Average Mass

794.9760 Da

Monoisotopic Mass

794.44526 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)=O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O

InChI Identifier

InChI=1S/C42H66O14/c1-37(2)14-16-42(36(51)52)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-32(29(47)28(46)31(55-35)33(49)50)56-34-30(48)27(45)26(44)22(19-43)53-34/h8,21-32,34-35,43-48H,9-19H2,1-7H3,(H,49,50)(H,51,52)/t21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32+,34-,35+,39-,40+,41+,42-/m0/s1

InChI Key

WJQOMUVKRDJBGZ-COUNGWPASA-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
Meryta lanceolata	LOTUS Database	35616633
Panax Japonicus	LOTUS Database	35616633
Polyscias fruticosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Primary alcohol
Organooxygen compound
Carbonyl group
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

8570964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10395524

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhou QL, Xu W, Yang XW: [Chemical constituents of Chinese red ginseng]. Zhongguo Zhong Yao Za Zhi. 2016 Jan;41(2):233-249. doi: 10.4268/cjcmm20160214. [PubMed:28861969 ]
Tang JR, Chen G, Lu YC, Tang QY, Song WL, Lin Y, Li Y, Peng SF, Yang SC, Zhang GH, Hao B: Identification of two UDP-glycosyltransferases involved in the main oleanane-type ginsenosides in Panax japonicus var. major. Planta. 2021 Apr 5;253(5):91. doi: 10.1007/s00425-021-03617-0. [PubMed:33818668 ]
Piao XM, Huo Y, Kang JP, Mathiyalagan R, Zhang H, Yang DU, Kim M, Yang DC, Kang SC, Wang YP: Diversity of Ginsenoside Profiles Produced by Various Processing Technologies. Molecules. 2020 Sep 24;25(19):4390. doi: 10.3390/molecules25194390. [PubMed:32987784 ]
Zheng SW, Xiao SY, Wang J, Hou W, Wang YP: Inhibitory Effects of Ginsenoside Ro on the Growth of B16F10 Melanoma via Its Metabolites. Molecules. 2019 Aug 17;24(16):2985. doi: 10.3390/molecules24162985. [PubMed:31426477 ]
Zhan X, Wang WY, Fu J, Deng R, Li F, Dai XJ, Wang Y, Wu H: [Pharmacokinetics of Achyranthes bidentata on adjuvant arthritis rats by microdialysis and UHPLC-MS/MS]. Zhongguo Zhong Yao Za Zhi. 2019 Jan;44(2):364-371. doi: 10.19540/j.cnki.cjcmm.20181101.006. [PubMed:30989959 ]

Showing NP-Card for Zingibroside R1 (NP0141199)

MOL for NP0141199 (Zingibroside R1)

3D MOL for NP0141199 (Zingibroside R1)

3D SDF for NP0141199 (Zingibroside R1)

3D-SDF for NP0141199 (Zingibroside R1)

PDB for NP0141199 (Zingibroside R1)

3D PDB for NP0141199 (Zingibroside R1)

SMILES for NP0141199 (Zingibroside R1)

INCHI for NP0141199 (Zingibroside R1)

Structure for NP0141199 (Zingibroside R1)

3D Structure for NP0141199 (Zingibroside R1)