NP-MRD: Showing NP-Card for Tabernaesine I (NP0353037)

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Record Information

Version

2.0

Created at

2026-02-17 00:56:51 UTC

Updated at

2026-02-17 04:01:32 UTC

NP-MRD ID

NP0353037

Natural Product DOI

https://doi.org/10.57994/7363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tabernaesine I

Description

Tabernaesine I was first documented in 2020 (PMID: 33112136).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03172322092D          

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M  END


  Mrv2104 03172322092D          

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M  END
> <DATABASE_ID>
NP0353037

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3(CN4CC[C@@]56[C@@H]4[C@]4(CCO[C@@H]34)CC(C(=O)OC)=C5NC3=C6C=CC=C3)CN3C4=CC=CC=C4[C@@]4(CCN5C[C@H](O)[C@@H](O)[C@@](CC)(C1)[C@@H]45)[C@]23O

> <INCHI_IDENTIFIER>
InChI=1S/C42H50N4O6/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)50)13-16-44(35(38)41)21-30(47)32(38)48)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(49)51-2)20-39(34(40)45)14-17-52-36(37)39/h4-11,24,30,32,34-36,43,47-48,50H,3,12-23H2,1-2H3/t24-,30+,32-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1

> <INCHI_KEY>
JECLOFXZSJTBRO-VDHMRUFDSA-N

> <FORMULA>
C42H50N4O6

> <MOLECULAR_WEIGHT>
706.884

> <EXACT_MASS>
706.373035346

$$$$

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  O   UNK     0      10.707  -7.282   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.573  -5.748   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.834  -4.864   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.969  -6.399   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.365  -7.049   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.699  -3.330   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.960  -2.447   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.148  -0.918   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.137   0.244   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.638   1.700   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.149   1.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      15.160   0.833   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.659  -0.624   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      15.618  -2.213   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.013  -2.864   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.148  -4.398   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.239  -3.310   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      19.726  -3.711   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      20.122  -5.200   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.609  -5.600   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.902  -4.764   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.097  -5.735   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      23.543  -7.172   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      25.536  -5.185   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.779  -3.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      24.584  -2.693   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.145  -3.243   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.450  -4.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.482  -3.112   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.005  -7.089   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.915  -8.176   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      21.311  -9.664   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      22.798 -10.065   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      23.194 -11.553   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      20.220 -10.751   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.805  -7.993   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      19.031  -6.287   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.544  -5.886   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.704  -7.176   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.671  -8.374   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.110  -7.825   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.887  -5.281   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.510  -0.974   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.970  -0.948   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.356  -3.097   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.752  -3.747   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.491  -4.631   0.000  0.00  0.00           C+0
HETATM   48  H   UNK     0      14.626  -6.165   0.000  0.00  0.00           H+0
HETATM   49  C   UNK     0      13.230  -5.515   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      10.303  -2.680   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0       9.042  -3.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.177  -5.098   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       7.916  -5.982   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4    6   49                                             
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7   50                                                  
CONECT    7    6    8   43   45                                             
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   38   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20   37                                                  
CONECT   20   19   21   28   30                                             
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   30                                                       
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   21                                                       
CONECT   28   20   29                                                       
CONECT   29   28   18                                                       
CONECT   30   20   23   31                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31   37                                                       
CONECT   37   19   36   38   41                                             
CONECT   38   37   16   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   16   47                                                       
CONECT   43    7   44                                                       
CONECT   44   43   50                                                       
CONECT   45    7   14   46   47                                             
CONECT   46   45                                                            
CONECT   47   45   42   48   49                                             
CONECT   48   47                                                            
CONECT   49   47    3                                                       
CONECT   50    6   44   51                                                  
CONECT   51   50   52                                                       
CONECT   52   51    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₀N₄O₆

Average Mass

706.8840 Da

Monoisotopic Mass

706.37304 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3(CN4CC[C@@]56[C@@H]4[C@]4(CCO[C@@H]34)CC(C(=O)OC)=C5NC3=C6C=CC=C3)CN3C4=CC=CC=C4[C@@]4(CCN5C[C@H](O)[C@@H](O)[C@@](CC)(C1)[C@@H]45)[C@]23O

InChI Identifier

InChI=1S/C42H50N4O6/c1-3-38-19-24-18-37(23-46-29-11-7-5-9-27(29)41(42(24,46)50)13-16-44(35(38)41)21-30(47)32(38)48)22-45-15-12-40-26-8-4-6-10-28(26)43-31(40)25(33(49)51-2)20-39(34(40)45)14-17-52-36(37)39/h4-11,24,30,32,34-36,43,47-48,50H,3,12-23H2,1-2H3/t24-,30+,32-,34+,35+,36+,37-,38-,39+,40+,41-,42-/m1/s1

InChI Key

JECLOFXZSJTBRO-VDHMRUFDSA-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, 600.0, Acetone-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Acetone-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-17	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 Tabernaesine I (NP0353037)

MOL for NP0353037 (Tabernaesine I)

3D MOL for NP0353037 (Tabernaesine I)

3D SDF for NP0353037 (Tabernaesine I)

3D-SDF for NP0353037 (Tabernaesine I)

PDB for NP0353037 (Tabernaesine I)

3D PDB for NP0353037 (Tabernaesine I)

SMILES for NP0353037 (Tabernaesine I)

INCHI for NP0353037 (Tabernaesine I)

Structure for NP0353037 (Tabernaesine I)

3D Structure for NP0353037 (Tabernaesine I)