NP-MRD: Showing NP-Card for pendulumlignan (NP0351696)

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Record Information

Version

2.0

Created at

2025-10-17 10:48:39 UTC

Updated at

2025-10-18 01:00:36 UTC

NP-MRD ID

NP0351696

Natural Product DOI

https://doi.org/10.57994/4764

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pendulumlignan

Description

pendulumlignan was first documented in 2025 (PMID: 41061995).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04232304002D          

 51 55  0  0  1  0            999 V2000
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 37 50  1  0  0  0  0
 50 51  2  0  0  0  0
 32 51  1  0  0  0  0
M  END


  Mrv2104 04232304002D          

 51 55  0  0  1  0            999 V2000
    7.7525    1.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669   -0.1848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -0.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525   -1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.2045   -1.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3761   -0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3248    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0351696

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C(=O)[C@H]1CO[C@@H]([C@H]1COC(=O)\C=C\C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H40O15/c1-45-26-13-19(6-8-23(26)38)31(41)21-16-49-35(20-7-9-24(39)27(14-20)46-2)22(21)17-48-30(40)11-5-18-4-10-25(28(12-18)47-3)50-36-34(44)33(43)32(42)29(15-37)51-36/h4-14,21-22,29,32-39,42-44H,15-17H2,1-3H3/b11-5+/t21-,22-,29+,32+,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
MXQMEEPNBKSUSK-GBIQYCKMSA-N

> <FORMULA>
C36H40O15

> <MOLECULAR_WEIGHT>
712.701

> <EXACT_MASS>
712.236720588

$$$$

HEADER    PROTEIN                                 23-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-23         0                                  
HETATM    1  O   UNK     0      14.471   1.965   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      15.805   1.195   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.805  -0.345   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.471  -1.115   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.471  -2.655   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.717  -3.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.182  -3.084   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.502  -1.578   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.967  -1.102   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      19.287   0.404   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      20.751   0.880   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.111  -2.133   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      21.576  -1.657   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      19.791  -3.639   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.326  -4.115   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      15.241  -5.025   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.701  -5.025   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.225  -3.560   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.761  -3.084   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.616  -4.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.937  -5.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.792  -6.652   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.327  -6.176   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.183  -7.206   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.007  -4.669   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.543  -4.193   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.222  -2.687   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.152  -3.639   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.441  -1.578   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.139   1.965   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.139   3.505   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      18.472   4.275   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.472   5.815   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.806   6.585   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      19.806   8.125   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      21.140   8.895   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      21.140   5.815   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      22.473   6.585   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      23.807   5.815   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.141   6.585   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      26.474   5.815   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      27.808   6.585   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      27.808   8.125   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      26.474   4.275   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      27.808   3.505   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      25.141   3.505   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      25.141   1.965   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      23.807   4.275   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      22.473   3.505   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      21.140   4.275   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      19.806   3.505   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    7                                                       
CONECT   16    6   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    5   19                                                  
CONECT   19   18   20   29                                                  
CONECT   20   19   21   28                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   20                                                       
CONECT   29   19                                                            
CONECT   30    2   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   51                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   50                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   48                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   39   49                                                  
CONECT   49   48                                                            
CONECT   50   37   51                                                       
CONECT   51   50   32                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀O₁₅

Average Mass

712.7010 Da

Monoisotopic Mass

712.23672 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C(=O)[C@H]1CO[C@@H]([C@H]1COC(=O)\C=C\C1=CC(OC)=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C36H40O15/c1-45-26-13-19(6-8-23(26)38)31(41)21-16-49-35(20-7-9-24(39)27(14-20)46-2)22(21)17-48-30(40)11-5-18-4-10-25(28(12-18)47-3)50-36-34(44)33(43)32(42)29(15-37)51-36/h4-14,21-22,29,32-39,42-44H,15-17H2,1-3H3/b11-5+/t21-,22-,29+,32+,33+,34+,35+,36+/m0/s1

InChI Key

MXQMEEPNBKSUSK-GBIQYCKMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD3OD, experimental)	liuyg0228@163.com	Beijing University of Chinese Medicine	yonggang Liu	2025-10-17	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aconitum pendulum		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

DOI: 10.1016/j.fitote.2025.106923

Showing NP-Card for pendulumlignan (NP0351696)

MOL for NP0351696 (pendulumlignan)

3D MOL for NP0351696 (pendulumlignan)

3D SDF for NP0351696 (pendulumlignan)

3D-SDF for NP0351696 (pendulumlignan)

PDB for NP0351696 (pendulumlignan)

3D PDB for NP0351696 (pendulumlignan)

SMILES for NP0351696 (pendulumlignan)

INCHI for NP0351696 (pendulumlignan)

Structure for NP0351696 (pendulumlignan)

3D Structure for NP0351696 (pendulumlignan)