NP-MRD: Showing NP-Card for 14-isovoafoline (NP0353453)

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Record Information

Version

2.0

Created at

2026-02-22 01:53:34 UTC

Updated at

2026-02-22 04:01:11 UTC

NP-MRD ID

NP0353453

Natural Product DOI

https://doi.org/10.57994/7955

Secondary Accession Numbers

None

Natural Product Identification

Common Name

14-isovoafoline

Description

14-isovoafoline was first documented in 2020 (PMID: 33112136).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03222323052D          

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M  END


  Mrv2104 03222323052D          

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M  END
> <DATABASE_ID>
NP0353453

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12N3C[C@]4(CN5CC[C@@]67[C@@H]5[C@]5(CCO[C@@H]45)CC(C(=O)OC)=C6NC4=C7C=CC=C4)C[C@]1([H])C[C@]1(CC)[C@@H]4O[C@@H]4CN4CC[C@]2([C@H]14)C1=CC=CC=C31

> <INCHI_IDENTIFIER>
InChI=1S/C42H48N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,24,30,32-33,35-37,43H,3,12-23H2,1-2H3/t24-,30-,32+,33-,35+,36+,37+,38-,39-,40+,41+,42+/m1/s1

> <INCHI_KEY>
BCFNGCHELGNCOO-GPKVYTKHSA-N

> <FORMULA>
C42H48N4O4

> <MOLECULAR_WEIGHT>
672.87

> <EXACT_MASS>
672.367556042

$$$$

HEADER    PROTEIN                                 22-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAR-23         0                                  
HETATM    1  C   UNK     0      12.434  -4.409   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.784  -3.668   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.818  -2.129   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.851  -0.589   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.202   0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.555   1.650   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.677   2.916   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.334   4.309   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.869   4.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.747   3.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.090   1.778   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      17.868   0.093   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      19.185  -0.706   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.151  -2.246   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.354  -1.284   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      21.788  -1.845   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      22.019  -3.368   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      23.454  -3.929   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      24.830  -3.239   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      25.912  -4.335   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      25.204  -5.702   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      27.402  -3.946   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.810  -2.461   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.728  -1.365   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.238  -1.754   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.430  -2.739   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.600  -1.442   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.685  -5.452   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.482  -6.413   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.713  -7.936   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      24.147  -8.497   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      24.378 -10.019   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      21.510  -8.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      21.398  -6.110   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.816  -4.329   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      19.382  -3.768   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      18.405  -4.959   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      19.236  -6.256   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.726  -5.867   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.801  -2.986   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.915   1.664   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.387   1.859   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.518  -0.648   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0      15.168  -1.388   0.000  0.00  0.00           H+0
HETATM   45  C   UNK     0      16.484  -2.187   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      16.451  -3.727   0.000  0.00  0.00           H+0
HETATM   47  C   UNK     0      15.134  -2.928   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0      12.535   0.210   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0      11.185  -0.530   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.151  -2.070   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      12.467  -2.869   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      11.117  -3.610   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   47   51                                             
CONECT    4    3    5   48                                                  
CONECT    5    4    6   41   43                                             
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   36   40                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18   35                                                  
CONECT   18   17   19   26   28                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   28                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   19                                                       
CONECT   26   18   27                                                       
CONECT   27   26   16                                                       
CONECT   28   18   21   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29   35                                                       
CONECT   35   17   34   36   39                                             
CONECT   36   35   14   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   35                                                       
CONECT   40   14   45                                                       
CONECT   41    5   42                                                       
CONECT   42   41   48                                                       
CONECT   43    5   12   44   45                                             
CONECT   44   43                                                            
CONECT   45   43   40   46   47                                             
CONECT   46   45                                                            
CONECT   47   45    3                                                       
CONECT   48    4   42   49                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50    3   52                                                  
CONECT   52   51   50                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₄₈N₄O₄

Average Mass

672.8700 Da

Monoisotopic Mass

672.36756 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12N3C[C@]4(CN5CC[C@@]67[C@@H]5[C@]5(CCO[C@@H]45)CC(C(=O)OC)=C6NC4=C7C=CC=C4)C[C@]1([H])C[C@]1(CC)[C@@H]4O[C@@H]4CN4CC[C@]2([C@H]14)C1=CC=CC=C31

InChI Identifier

InChI=1S/C42H48N4O4/c1-3-39-19-24-18-38(23-46-29-11-7-5-9-27(29)42(32(24)46)13-15-44(35(39)42)21-30-33(39)50-30)22-45-16-12-41-26-8-4-6-10-28(26)43-31(41)25(34(47)48-2)20-40(36(41)45)14-17-49-37(38)40/h4-11,24,30,32-33,35-37,43H,3,12-23H2,1-2H3/t24-,30-,32+,33-,35+,36+,37+,38-,39-,40+,41+,42+/m1/s1

InChI Key

BCFNGCHELGNCOO-GPKVYTKHSA-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	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-22	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Tabernaemontana pachysiphon		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 14-isovoafoline (NP0353453)

MOL for NP0353453 (14-isovoafoline)

3D MOL for NP0353453 (14-isovoafoline)

3D SDF for NP0353453 (14-isovoafoline)

3D-SDF for NP0353453 (14-isovoafoline)

PDB for NP0353453 (14-isovoafoline)

3D PDB for NP0353453 (14-isovoafoline)

SMILES for NP0353453 (14-isovoafoline)

INCHI for NP0353453 (14-isovoafoline)

Structure for NP0353453 (14-isovoafoline)

3D Structure for NP0353453 (14-isovoafoline)