NP-MRD: Showing NP-Card for Polygalasaponin XXXI (NP0140990)

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Record Information

Version

2.0

Created at

2022-06-29 22:02:01 UTC

Updated at

2022-06-29 22:02:01 UTC

NP-MRD ID

NP0140990

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polygalasaponin XXXI

Description

Onjisaponin F 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. Polygalasaponin XXXI is found in Polygala tenuifolia. Polygalasaponin XXXI was first documented in 2003 (PMID: 12725562). Based on a literature review very few articles have been published on Onjisaponin F.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652306302200022D          

111122  0  0  1  0            999 V2000
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M  END


  Mrv1652306302200022D          

111122  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0140990

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1

> <INCHI_KEY>
HDLNHPZHTNFCNP-JJEFWQELSA-N

> <FORMULA>
C75H112O36

> <MOLECULAR_WEIGHT>
1589.685

> <EXACT_MASS>
1588.693329926

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
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HETATM   48  C   UNK     0      -5.898  -2.516   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.438  -2.516   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -8.208  -3.850   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.438  -5.184   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.492  -0.977   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.744  -1.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.048  -6.517   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -2.818  -7.851   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0     -11.288  -6.517   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -12.828  -6.517   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.598  -5.184   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -15.138  -5.184   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -15.908  -6.517   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -15.138  -7.851   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -13.598  -7.851   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -15.908  -9.185   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -17.448  -6.517   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0     -18.218  -7.851   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0     -19.758  -7.851   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -20.528  -9.185   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0     -19.758 -10.518   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0     -18.218 -10.518   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0     -17.448  -9.185   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -20.528 -11.852   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -22.068  -9.185   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0     -22.838  -7.851   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0     -24.378  -7.851   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -25.148  -6.517   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -24.378  -5.184   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -22.838  -5.184   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -22.068  -6.517   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -25.148  -3.850   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -26.688  -6.517   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0     -25.148  -9.185   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0     -20.528  -6.517   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -15.908  -3.850   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -17.448  -3.850   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -18.354  -2.604   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0     -19.818  -3.080   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -19.818  -4.620   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0     -18.354  -5.096   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -20.459  -1.680   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0     -21.992  -1.535   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -21.348  -2.903   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -17.878  -1.139   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0     -12.828  -3.850   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0     -12.828  -9.185   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -11.288 -11.852   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0     -10.518 -13.186   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      -8.978 -13.186   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0     -11.288 -14.519   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -10.518 -15.853   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -11.288 -17.187   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -10.518 -18.520   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -11.288 -19.854   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -12.828 -19.854   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -13.598 -18.520   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -12.828 -17.187   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -15.138 -18.520   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0     -15.908 -17.187   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0     -13.598 -21.188   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0     -15.138 -21.188   0.000  0.00  0.00           C+0
HETATM  110  O   UNK     0     -10.518 -21.188   0.000  0.00  0.00           O+0
HETATM  111  C   UNK     0     -11.288 -22.522   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   95                                                  
CONECT    4    3    5   94                                                  
CONECT    5    4    6   56                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   47   51                                             
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19   54                                             
CONECT   15   14   16   47                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   45                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   44                                                  
CONECT   26   25   27   32                                                  
CONECT   27   26   22   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35   43                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37   40                                                       
CONECT   40   39                                                            
CONECT   41   36                                                            
CONECT   42   35                                                            
CONECT   43   34                                                            
CONECT   44   25                                                            
CONECT   45   23                                                            
CONECT   46   19                                                            
CONECT   47   15   11   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   52   53                                             
CONECT   50   49   51                                                       
CONECT   51   50   11                                                       
CONECT   52   49                                                            
CONECT   53   49                                                            
CONECT   54   14   55                                                       
CONECT   55   54                                                            
CONECT   56    5   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   93                                                  
CONECT   59   58   60   83                                                  
CONECT   60   59   61   64                                                  
CONECT   61   60   62   63                                                  
CONECT   62   61   57                                                       
CONECT   63   61                                                            
CONECT   64   60   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   82                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   71                                                  
CONECT   69   68   70                                                       
CONECT   70   69   65                                                       
CONECT   71   68                                                            
CONECT   72   67   73                                                       
CONECT   73   72   74   78                                                  
CONECT   74   73   75   81                                                  
CONECT   75   74   76   80                                                  
CONECT   76   75   77   79                                                  
CONECT   77   76   78                                                       
CONECT   78   77   73                                                       
CONECT   79   76                                                            
CONECT   80   75                                                            
CONECT   81   74                                                            
CONECT   82   66                                                            
CONECT   83   59   84                                                       
CONECT   84   83   85   88                                                  
CONECT   85   84   86   92                                                  
CONECT   86   85   87   89   91                                             
CONECT   87   86   88                                                       
CONECT   88   87   84                                                       
CONECT   89   86   90                                                       
CONECT   90   89                                                            
CONECT   91   86                                                            
CONECT   92   85                                                            
CONECT   93   58                                                            
CONECT   94    4                                                            
CONECT   95    3   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101  105                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103  110                                                  
CONECT  103  102  104  108                                                  
CONECT  104  103  105  106                                                  
CONECT  105  104  100                                                       
CONECT  106  104  107                                                       
CONECT  107  106                                                            
CONECT  108  103  109                                                       
CONECT  109  108                                                            
CONECT  110  102  111                                                       
CONECT  111  110                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  244    0
END

View in JSmol

Synonyms

Value	Source
Polygalasaponin XXXI	Kegg

Chemical Formula

C₇₅H₁₁₂O₃₆

Average Mass

1589.6850 Da

Monoisotopic Mass

1588.69333 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@@H](C)O[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)([C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)C(O)=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H]3O)[C@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C75H112O36/c1-31-53(105-44(82)14-11-33-21-39(96-8)56(98-10)40(22-33)97-9)50(88)58(109-64-52(90)57(108-66-59(91)75(95,29-78)30-101-66)54(32(2)102-64)106-62-51(89)55(38(81)27-100-62)107-61-48(86)45(83)37(80)26-99-61)65(103-31)111-68(94)73-18-17-69(3,4)23-35(73)34-12-13-42-70(5)24-36(79)60(110-63-49(87)47(85)46(84)41(25-76)104-63)72(7,67(92)93)43(70)15-16-71(42,6)74(34,28-77)20-19-73/h11-12,14,21-22,31-32,35-38,41-43,45-55,57-66,76-81,83-91,95H,13,15-20,23-30H2,1-10H3,(H,92,93)/b14-11+/t31-,32+,35+,36+,37+,38-,41-,42-,43-,45+,46-,47+,48-,49-,50+,51-,52-,53+,54+,55+,57+,58-,59+,60+,61+,62+,63+,64+,65+,66+,70-,71-,72+,73+,74+,75-/m1/s1

InChI Key

HDLNHPZHTNFCNP-JJEFWQELSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Polygala tenuifolia	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
Oligosaccharide
12-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
12-alpha-hydroxysteroid
Steroid
Fatty acyl glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Anisole
Phenoxy compound
Methoxybenzene
Phenol ether
Styrene
Fatty acid ester
Alkyl aryl ether
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Tertiary alcohol
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Enoate ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Acetal
Ether
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

triterpenoid saponin (CHEBI:81073 )
Dammarenes (C17417 )

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

8877078

KEGG Compound ID

C17417

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10701737

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yabe T, Tuchida H, Kiyohara H, Takeda T, Yamada H: Induction of NGF synthesis in astrocytes by onjisaponins of Polygala tenuifolia, constituents of kampo (Japanese herbal) medicine, Ninjin-yoei-to. Phytomedicine. 2003 Mar;10(2-3):106-14. doi: 10.1078/094471103321659799. [PubMed:12725562 ]

Showing NP-Card for Polygalasaponin XXXI (NP0140990)

MOL for NP0140990 (Polygalasaponin XXXI)

3D MOL for NP0140990 (Polygalasaponin XXXI)

3D SDF for NP0140990 (Polygalasaponin XXXI)

3D-SDF for NP0140990 (Polygalasaponin XXXI)

PDB for NP0140990 (Polygalasaponin XXXI)

3D PDB for NP0140990 (Polygalasaponin XXXI)

SMILES for NP0140990 (Polygalasaponin XXXI)

INCHI for NP0140990 (Polygalasaponin XXXI)

Structure for NP0140990 (Polygalasaponin XXXI)

3D Structure for NP0140990 (Polygalasaponin XXXI)