NP-MRD: Showing NP-Card for 13-Nitrochondrofoline (NP0352265)

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Record Information

Version

2.0

Created at

2026-02-05 10:55:47 UTC

Updated at

2026-02-05 12:01:20 UTC

NP-MRD ID

NP0352265

Natural Product DOI

https://doi.org/10.57994/5422

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-Nitrochondrofoline

Description

13-Nitrochondrofoline was first documented in 2020 (PMID: 32364734).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03062308092D          

 50 56  0  0  1  0            999 V2000
    1.5619   -1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -0.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 19 38  1  0  0  0  0
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 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 11 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
  9 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
  4 50  1  0  0  0  0
M  END


  Mrv2104 03062308092D          

 50 56  0  0  1  0            999 V2000
    1.5619   -1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7648   -1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2558   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6388    0.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4388   -0.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547   -0.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5998   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1787   -1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9537   -2.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7700   -3.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -3.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -3.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6263   -3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9275   -4.6078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6239   -2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1851   -6.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2418    0.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238    0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909    0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 14  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  1  0  0  0
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 47 48  1  0  0  0  0
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 49 50  2  0  0  0  0
  4 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352265

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C12CC3=CC=C(OC4=C5C(CCN(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C(=C5)N(=O)=O)=CC(OC)=C4OC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C37H39N3O8/c1-38-12-10-23-18-30(44-3)31-20-26(23)27(38)14-21-6-8-25(9-7-21)47-37-34-24(19-33(45-4)36(37)46-5)11-13-39(2)28(34)15-22-16-29(40(42)43)35(41)32(17-22)48-31/h6-9,16-20,27-28,41H,10-15H2,1-5H3/t27?,28-/m1/s1

> <INCHI_KEY>
KIXMLXALOQLMLA-PLYLYKGUSA-N

> <FORMULA>
C37H39N3O8

> <MOLECULAR_WEIGHT>
653.732

> <EXACT_MASS>
653.273715228

$$$$

HEADER    PROTEIN                                 06-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-23         0                                  
HETATM    1  H   UNK     0       2.916  -2.684   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.428  -2.287   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.344  -0.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.614   0.051   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.560  -1.189   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.090  -1.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.792   0.364   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.286  -0.185   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.809  -0.741   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.772  -2.021   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.320  -1.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.400  -2.834   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.980  -4.323   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      11.480  -4.688   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      11.090  -6.178   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.338  -3.624   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       8.985  -2.888   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       9.240  -4.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.591  -6.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.037  -6.214   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.017  -7.411   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.485  -6.953   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.036  -6.255   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.689  -7.062   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.731  -8.601   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.419  -9.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.314  -6.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.239  -4.769   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.165  -4.071   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.287  -2.526   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.008  -1.655   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.148  -0.122   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.549  -3.897   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.923  -4.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.635  -8.858   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.695 -10.078   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       8.171  -9.086   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.107  -7.845   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.755 -10.511   0.000  0.00  0.00           N+0
HETATM   40  O   UNK     0      10.281 -10.718   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       7.812 -11.729   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.886  -0.255   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.926   0.959   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.487   2.393   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      11.526   3.596   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.399   0.720   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       9.441   1.926   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.918   1.700   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.831   1.630   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.276   1.489   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   31   33                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   50                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   46                                                  
CONECT   10    9   11   16                                                  
CONECT   11   10   12   42                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   38                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   35                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    2   32                                                  
CONECT   32   31                                                            
CONECT   33   28    2   34                                                  
CONECT   34   33   23                                                       
CONECT   35   21   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37   19                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   11   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43    9   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49    7   50                                                       
CONECT   50   49    4                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₉N₃O₈

Average Mass

653.7320 Da

Monoisotopic Mass

653.27372 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H]C12CC3=CC=C(OC4=C5C(CCN(C)[C@]5([H])CC5=CC(OC6=C(OC)C=C(CCN1C)C2=C6)=C(O)C(=C5)N(=O)=O)=CC(OC)=C4OC)C=C3

InChI Identifier

InChI=1S/C37H39N3O8/c1-38-12-10-23-18-30(44-3)31-20-26(23)27(38)14-21-6-8-25(9-7-21)47-37-34-24(19-33(45-4)36(37)46-5)11-13-39(2)28(34)15-22-16-29(40(42)43)35(41)32(17-22)48-31/h6-9,16-20,27-28,41H,10-15H2,1-5H3/t27?,28-/m1/s1

InChI Key

KIXMLXALOQLMLA-PLYLYKGUSA-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 brevissima		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 13-Nitrochondrofoline (NP0352265)

MOL for NP0352265 (13-Nitrochondrofoline)

3D MOL for NP0352265 (13-Nitrochondrofoline)

3D SDF for NP0352265 (13-Nitrochondrofoline)

3D-SDF for NP0352265 (13-Nitrochondrofoline)

PDB for NP0352265 (13-Nitrochondrofoline)

3D PDB for NP0352265 (13-Nitrochondrofoline)

SMILES for NP0352265 (13-Nitrochondrofoline)

INCHI for NP0352265 (13-Nitrochondrofoline)

Structure for NP0352265 (13-Nitrochondrofoline)

3D Structure for NP0352265 (13-Nitrochondrofoline)