NP-MRD: Showing NP-Card for Berbostrejdine (NP0353047)

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Record Information

Version

2.0

Created at

2026-02-17 01:56:42 UTC

Updated at

2026-02-17 04:01:32 UTC

NP-MRD ID

NP0353047

Natural Product DOI

https://doi.org/10.57994/7373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Berbostrejdine

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03172323092D          

 46 51  0  0  0  0            999 V2000
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   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 37  1  0  0  0  0
 22 38  2  0  0  0  0
 16 38  1  0  0  0  0
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 12 42  1  0  0  0  0
 10 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
  5 46  1  0  0  0  0
M  END


  Mrv2104 03172323092D          

 46 51  0  0  0  0            999 V2000
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 38  2  0  0  0  0
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  5 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C(C=C1O)C(CC1=CC(OC3=C(OC)C=CC(CC4N(C)CCC5=C4C=C(O)C(OC)=C5)=C3)=C(O)C=C1)N(C)CC2

> <INCHI_IDENTIFIER>
InChI=1/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3

> <INCHI_KEY>
CDAADIWFPFZNRU-UHFFFAOYNA-N

> <FORMULA>
C37H42N2O7

> <MOLECULAR_WEIGHT>
626.75

> <EXACT_MASS>
626.2992017

$$$$

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  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336  13.090   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  10.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.335   1.540   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.002   0.000   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0     -10.669   6.160   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003   6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.003   8.470   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   46                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    6   11   43                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   42                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   37                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   29                                                       
CONECT   38   22   16                                                       
CONECT   39   14   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   12                                                       
CONECT   43   10   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45    5                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂N₂O₇

Average Mass

626.7500 Da

Monoisotopic Mass

626.29920 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C=C1O)C(CC1=CC(OC3=C(OC)C=CC(CC4N(C)CCC5=C4C=C(O)C(OC)=C5)=C3)=C(O)C=C1)N(C)CC2

InChI Identifier

InChI=1/C37H42N2O7/c1-38-12-10-24-18-34(44-4)31(41)20-26(24)28(38)14-22-6-8-30(40)36(16-22)46-37-17-23(7-9-33(37)43-3)15-29-27-21-32(42)35(45-5)19-25(27)11-13-39(29)2/h6-9,16-21,28-29,40-42H,10-15H2,1-5H3

InChI Key

CDAADIWFPFZNRU-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

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 Berbostrejdine (NP0353047)

MOL for NP0353047 (Berbostrejdine)

3D MOL for NP0353047 (Berbostrejdine)

3D SDF for NP0353047 (Berbostrejdine)

3D-SDF for NP0353047 (Berbostrejdine)

PDB for NP0353047 (Berbostrejdine)

3D PDB for NP0353047 (Berbostrejdine)

SMILES for NP0353047 (Berbostrejdine)

INCHI for NP0353047 (Berbostrejdine)

Structure for NP0353047 (Berbostrejdine)

3D Structure for NP0353047 (Berbostrejdine)