NP-MRD: Showing NP-Card for Polygonibene C (NP0352924)

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Record Information

Version

2.0

Created at

2026-02-16 04:50:17 UTC

Updated at

2026-02-16 08:01:39 UTC

NP-MRD ID

NP0352924

Natural Product DOI

https://doi.org/10.57994/7225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Polygonibene C

Description

Polygonibene C was first documented in 2020 (PMID: 31944695).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03172302032D          

 58 64  0  0  1  0            999 V2000
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 57  3  1  0  0  0  0
 57 58  1  1  0  0  0
M  END


  Mrv2104 03172302032D          

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M  END
> <DATABASE_ID>
NP0352924

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C=C2\C=C\C2=CC=C3O[C@H]([C@@H](C3=C2)C2=CC(O)=CC(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O18/c41-14-27-30(48)32(50)34(52)39(55-27)57-36-18(10-20(44)12-24(36)46)3-1-16-2-8-26-22(9-16)29(37(54-26)17-4-6-19(43)7-5-17)23-11-21(45)13-25(47)38(23)58-40-35(53)33(51)31(49)28(15-42)56-40/h1-13,27-35,37,39-53H,14-15H2/b3-1+/t27-,28-,29+,30-,31-,32+,33+,34-,35-,37+,39+,40+/m1/s1

> <INCHI_KEY>
INNGEQZGHHNXRT-BOUGFMFUSA-N

> <FORMULA>
C40H42O18

> <MOLECULAR_WEIGHT>
810.758

> <EXACT_MASS>
810.237114512

$$$$

HEADER    PROTEIN                                 17-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-MAR-23         0                                  
HETATM    1  O   UNK     0      16.927   3.613   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.927   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.593   1.303   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      14.260   2.073   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.926   1.303   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.592   2.073   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      14.260   3.613   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.650   5.553   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.143   5.874   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.333   7.338   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.839   7.658   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.698   8.483   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.204   8.162   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.235   9.307   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.680   6.698   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.187   6.378   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.217   7.522   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.741   8.987   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.772  10.131   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.296  11.596   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.789  11.916   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       7.278   9.811   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.308  10.955   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.754   8.346   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.260   8.026   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.723   7.202   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.199   5.737   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      12.926  -0.237   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      11.592  -1.007   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      14.260  -1.007   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.260  -2.547   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.593  -0.237   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      16.927  -1.007   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   57                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   53                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   46                                                  
CONECT   23   22   24   26                                                  
CONECT   24   23   20   25                                                  
CONECT   25   24   17                                                       
CONECT   26   23   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
CONECT   46   22   47   52                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   46                                                       
CONECT   53    5   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55    3   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₈

Average Mass

810.7580 Da

Monoisotopic Mass

810.23711 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C=C2\C=C\C2=CC=C3O[C@H]([C@@H](C3=C2)C2=CC(O)=CC(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H42O18/c41-14-27-30(48)32(50)34(52)39(55-27)57-36-18(10-20(44)12-24(36)46)3-1-16-2-8-26-22(9-16)29(37(54-26)17-4-6-19(43)7-5-17)23-11-21(45)13-25(47)38(23)58-40-35(53)33(51)31(49)28(15-42)56-40/h1-13,27-35,37,39-53H,14-15H2/b3-1+/t27-,28-,29+,30-,31-,32+,33+,34-,35-,37+,39+,40+/m1/s1

InChI Key

INNGEQZGHHNXRT-BOUGFMFUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-16	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-16	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Polygonum multiflorum		Not Available

Chemical Taxonomy

Classification

Not classified

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

Not Available

References

General References

Showing NP-Card for Polygonibene C (NP0352924)

MOL for NP0352924 (Polygonibene C)

3D MOL for NP0352924 (Polygonibene C)

3D SDF for NP0352924 (Polygonibene C)

3D-SDF for NP0352924 (Polygonibene C)

PDB for NP0352924 (Polygonibene C)

3D PDB for NP0352924 (Polygonibene C)

SMILES for NP0352924 (Polygonibene C)

INCHI for NP0352924 (Polygonibene C)

Structure for NP0352924 (Polygonibene C)

3D Structure for NP0352924 (Polygonibene C)