NP-MRD: Showing NP-Card for N-Desmethoxyhumantenine N4-Oxide (NP0353691)

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Record Information

Version

2.0

Created at

2026-02-24 17:46:19 UTC

Updated at

2026-02-24 20:01:31 UTC

NP-MRD ID

NP0353691

Natural Product DOI

https://doi.org/10.57994/8230

Secondary Accession Numbers

None

Natural Product Identification

Common Name

N-Desmethoxyhumantenine N4-Oxide

Description

N-Desmethoxyhumantenine N4-Oxide was first documented in 2021 (PMID: 33826318).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03252314582D          

 29 33  0  0  1  0            999 V2000
    3.5319   -0.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3697   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -0.5055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4288   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.9214    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3153    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    1.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1576    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1785    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5820    0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  2  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
  6 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END


  Mrv2104 03252314582D          

 29 33  0  0  1  0            999 V2000
    3.5319   -0.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -0.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3697   -0.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -0.5055    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4288   -1.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979   -0.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4751    0.9214    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3153    1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    1.7433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    1.0235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1576    1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2496    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412    0.8232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1785    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012    2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    1.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3617    1.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7724    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7725   -0.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    0.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4025    0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5820    0.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9080    0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -1.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  2  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24  4  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
  2 27  1  0  0  0  0
  6 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353691

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])\C(C[N@](C)(=O)[C@@]([H])(C[C@@]11C(=O)NC4=C1C=CC=C4)[C@@]3([H])CO2)=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-12-10-22(2,24)17-9-20(18-8-13(12)14(17)11-25-18)15-6-4-5-7-16(15)21-19(20)23/h3-7,13-14,17-18H,8-11H2,1-2H3,(H,21,23)/b12-3+/t13-,14-,17-,18+,20-,22-/m0/s1

> <INCHI_KEY>
PVXSLXASCNGGMF-QVVICXLPSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.423

> <EXACT_MASS>
340.178692641

$$$$

HEADER    PROTEIN                                 25-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAR-23         0                                  
HETATM    1  H   UNK     0       6.593  -1.351   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       5.634  -0.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.423  -1.253   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.786  -0.944   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       2.667  -2.479   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       1.116  -0.998   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.138   0.331   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.887   1.720   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.589   2.161   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.019   3.254   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.490   1.911   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       2.161   3.415   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       4.199   2.463   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.677   1.537   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.933   3.055   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.855   4.155   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       7.457   3.281   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.142   1.901   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.042   0.824   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.425  -0.668   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.909  -1.082   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.009  -0.004   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.625   1.488   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.618   0.439   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       1.086   0.279   0.000  0.00  0.00           H+0
HETATM   26  C   UNK     0       3.562   1.544   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.886   1.038   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.444  -2.383   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.092  -2.494   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14   27                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   24                                             
CONECT    5    4                                                            
CONECT    6    4    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12   13   24                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    2   15   19                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   11    4   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26    2                                                       
CONECT   28    6   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄N₂O₃

Average Mass

340.4230 Da

Monoisotopic Mass

340.17869 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3([H])\C(C[N@](C)(=O)[C@@]([H])(C[C@@]11C(=O)NC4=C1C=CC=C4)[C@@]3([H])CO2)=C\C

InChI Identifier

InChI=1S/C20H24N2O3/c1-3-12-10-22(2,24)17-9-20(18-8-13(12)14(17)11-25-18)15-6-4-5-7-16(15)21-19(20)23/h3-7,13-14,17-18H,8-11H2,1-2H3,(H,21,23)/b12-3+/t13-,14-,17-,18+,20-,22-/m0/s1

InChI Key

PVXSLXASCNGGMF-QVVICXLPSA-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, 400.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-24	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Gelsemium elegans		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 N-Desmethoxyhumantenine N4-Oxide (NP0353691)

MOL for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

3D MOL for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

3D SDF for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

3D-SDF for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

PDB for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

3D PDB for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

SMILES for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

INCHI for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

Structure for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)

3D Structure for NP0353691 (N-Desmethoxyhumantenine N4-Oxide)