NP-MRD: Showing NP-Card for Bersavine (NP0353328)

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Record Information

Version

2.0

Created at

2026-02-20 07:00:32 UTC

Updated at

2026-02-20 08:01:35 UTC

NP-MRD ID

NP0353328

Natural Product DOI

https://doi.org/10.57994/7788

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bersavine

Description

Bersavine was first documented in 2019 (PMID: 30701972).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03212304132D          

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M  END


  Mrv2104 03212304132D          

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M  END
> <DATABASE_ID>
NP0353328

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CC3=CC=C(OC4=CC(C[C@@]5([H])N(C)CCC6=C5C(OC5=CC1=C(CCN2C)C=C5OC)=C(OC)C(OC)=C6)=CC(CN(CC)CC)=C4O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1

> <INCHI_KEY>
XJBJIWASMVFSOF-SZAHLOSFSA-N

> <FORMULA>
C42H51N3O6

> <MOLECULAR_WEIGHT>
693.885

> <EXACT_MASS>
693.377786374

$$$$

HEADER    PROTEIN                                 21-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-MAR-23         0                                  
HETATM    1  H   UNK     0       3.019  -2.911   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.568  -2.397   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.514  -1.083   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.804  -0.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.631  -1.446   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.168  -1.454   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.995  -0.130   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.390  -0.894   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.650  -1.851   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.074  -3.307   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.936  -4.614   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.020  -5.955   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.370  -7.453   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0       7.147  -6.516   0.000  0.00  0.00           H+0
HETATM   15  N   UNK     0       9.825  -8.050   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      11.022  -7.082   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.100  -9.569   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.909 -10.551   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.443 -10.016   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.087  -8.475   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.481  -8.117   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.178  -7.124   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.659  -6.551   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.729  -4.985   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.475  -4.014   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.066  -4.707   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.229  -3.824   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.151  -2.278   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       0.228  -1.584   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       0.289  -0.045   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.072  -6.269   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.203  -7.157   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.038  -8.688   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.370  -9.312   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.441  -9.294   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.940  -8.951   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.892 -10.079   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.857 -10.778   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.789 -11.887   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.215 -13.367   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.358 -11.139   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.496  -4.369   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.146  -2.950   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.676  -2.781   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      14.295  -1.370   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      15.825  -1.201   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.444   0.210   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.383  -0.130   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.001   1.281   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.204  -1.713   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.827  -0.305   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.185   1.205   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.618   1.216   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25   29                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   53                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   52                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   41                                                  
CONECT   20   19   13   21                                                  
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24    2   26                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28    2   30                                                  
CONECT   30   29                                                            
CONECT   31   26   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   21   36   38                                                  
CONECT   36   35   37                                                       
CONECT   37   36                                                            
CONECT   38   35   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   19                                                       
CONECT   42   11   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   49                                                       
CONECT   49   48                                                            
CONECT   50   43    9   51                                                  
CONECT   51   50                                                            
CONECT   52    7   53                                                       
CONECT   53   52    4                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₁N₃O₆

Average Mass

693.8850 Da

Monoisotopic Mass

693.37779 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=CC=C(OC4=CC(C[C@@]5([H])N(C)CCC6=C5C(OC5=CC1=C(CCN2C)C=C5OC)=C(OC)C(OC)=C6)=CC(CN(CC)CC)=C4O)C=C3

InChI Identifier

InChI=1S/C42H51N3O6/c1-8-45(9-2)25-30-18-27-20-34-39-29(15-17-44(34)4)23-38(48-6)41(49-7)42(39)51-36-24-32-28(22-35(36)47-5)14-16-43(3)33(32)19-26-10-12-31(13-11-26)50-37(21-27)40(30)46/h10-13,18,21-24,33-34,46H,8-9,14-17,19-20,25H2,1-7H3/t33-,34+/m0/s1

InChI Key

XJBJIWASMVFSOF-SZAHLOSFSA-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	2026-02-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.7, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-20	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Berberis vulgaris		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 Bersavine (NP0353328)

MOL for NP0353328 (Bersavine)

3D MOL for NP0353328 (Bersavine)

3D SDF for NP0353328 (Bersavine)

3D-SDF for NP0353328 (Bersavine)

PDB for NP0353328 (Bersavine)

3D PDB for NP0353328 (Bersavine)

SMILES for NP0353328 (Bersavine)

INCHI for NP0353328 (Bersavine)

Structure for NP0353328 (Bersavine)

3D Structure for NP0353328 (Bersavine)