NP-MRD: Showing NP-Card for 6-oxoconopharyngine (NP0351309)

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Record Information

Version

2.0

Created at

2025-07-11 12:45:24 UTC

Updated at

2025-07-13 00:03:31 UTC

NP-MRD ID

NP0351309

Natural Product DOI

https://doi.org/10.57994/4301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-oxoconopharyngine

Description

6-oxoconopharyngine was first documented in 2025 (PMID: 40544889).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01152305552D          

 33 37  0  0  1  0            999 V2000
    5.3810   -1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    0.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    0.3596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1471   -0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9859    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6940   -1.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.7730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6427    1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.8928    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 14  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 11 30  2  0  0  0  0
 10 31  2  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  2  0  0  0  0
  3 33  1  0  0  0  0
M  END


  Mrv2104 01152305552D          

 33 37  0  0  1  0            999 V2000
    5.3810   -1.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831   -1.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8253   -0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9274    0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6875    0.5676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7896    1.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -1.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.5452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    0.3596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1471   -0.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2659   -0.0654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9859    0.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179    1.3411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    2.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2585    1.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488   -0.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6940   -1.4813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5202    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.7730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6427    1.0538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    1.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7235    1.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6275   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    0.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7625    0.7738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652   -0.8928    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  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
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 14  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 26 25  1  0  0  0  0
 15 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
 28 29  1  0  0  0  0
 11 30  2  0  0  0  0
 10 31  2  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  2  0  0  0  0
  3 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351309

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CN3CC(=O)C4=C(NC5=CC(OC)=C(OC)C=C45)[C@@](C1)(C(=O)OC)[C@]3([H])[C@@]([H])(CC)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O5/c1-5-13-6-12-9-23(22(27)30-4)20-19(16(26)11-25(10-12)21(13)23)14-7-17(28-2)18(29-3)8-15(14)24-20/h7-8,12-13,21,24H,5-6,9-11H2,1-4H3/t12-,13-,21-,23+/m0/s1

> <INCHI_KEY>
QAMADVDZQUADTR-RBXPYKFXSA-N

> <FORMULA>
C23H28N2O5

> <MOLECULAR_WEIGHT>
412.486

> <EXACT_MASS>
412.19982201

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.00005193549869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-11-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_LOGP>
2.4226141976666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.136280299545305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.662352863354386

> <JCHEM_PKA_STRONGEST_BASIC>
5.988084455265306

> <JCHEM_POLAR_SURFACE_AREA>
80.85999999999999

> <JCHEM_REFRACTIVITY>
111.39900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-11-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JAN-23         0                                  
HETATM    1  C   UNK     0      10.044  -3.525   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.235  -1.997   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.007  -1.068   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.198   0.461   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.617   1.059   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.807   2.588   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.970   1.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.551   0.791   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.360  -0.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.848  -1.028   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.083  -2.371   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.536  -2.483   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.629  -1.018   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.415  -0.608   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.600   0.671   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0       0.275  -0.114   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       2.363  -0.122   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.840   1.326   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.833   2.503   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.311   3.952   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.483   2.053   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.352  -1.979   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.278  -1.609   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -1.296  -2.765   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -0.971   0.291   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.248   1.443   0.000  0.00  0.00           C+0
HETATM   27  H   UNK     0      -1.200   1.967   0.000  0.00  0.00           H+0
HETATM   28  C   UNK     0       0.065   2.972   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.350   3.578   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.905  -3.673   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.104   0.320   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       5.157   1.444   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.588  -1.666   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   33                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    4    8                                                       
CONECT    8    7    9   32                                                  
CONECT    9    8   10   33                                                  
CONECT   10    9   11   31                                                  
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   23                                                       
CONECT   15   13   16   17   26                                             
CONECT   16   15                                                            
CONECT   17   15   18   22   31                                             
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18                                                            
CONECT   22   17   23                                                       
CONECT   23   22   14   24   25                                             
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   15   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   11                                                            
CONECT   31   10   17   32                                                  
CONECT   32   31    8                                                       
CONECT   33    9    3                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₈N₂O₅

Average Mass

412.4860 Da

Monoisotopic Mass

412.19982 Da

IUPAC Name

methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-11-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

Traditional Name

methyl (1S,15R,17S,18S)-17-ethyl-6,7-dimethoxy-11-oxo-3,13-diazapentacyclo[13.3.1.0^{2,10}.0^{4,9}.0^{13,18}]nonadeca-2(10),4,6,8-tetraene-1-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@]12CN3CC(=O)C4=C(NC5=CC(OC)=C(OC)C=C45)[C@@](C1)(C(=O)OC)[C@]3([H])[C@@]([H])(CC)C2

InChI Identifier

InChI=1S/C23H28N2O5/c1-5-13-6-12-9-23(22(27)30-4)20-19(16(26)11-25(10-12)21(13)23)14-7-17(28-2)18(29-3)8-15(14)24-20/h7-8,12-13,21,24H,5-6,9-11H2,1-4H3/t12-,13-,21-,23+/m0/s1

InChI Key

QAMADVDZQUADTR-RBXPYKFXSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 151 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	2578468081@qq.com	Kunming Medical University	Wen Gao	2025-07-11	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

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
logP	2.42	ChemAxon
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	5.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.86 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.4 m³·mol⁻¹	ChemAxon
Polarizability	45 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao W, Wu S, Wang H, Yasmin S, Yin S, Ma J, Lei X, Ouyang P, Hu W, Ding C: New iboga-type indole alkaloids with anti-glioma activity from Tabernaemontana pachysiphon. Fitoterapia. 2025 Jun 20;185:106707. doi: 10.1016/j.fitote.2025.106707. [PubMed:40544889 ]
DOI: 10.1016/j.fitote.2025.106707

Showing NP-Card for 6-oxoconopharyngine (NP0351309)

MOL for NP0351309 (6-oxoconopharyngine)

3D MOL for NP0351309 (6-oxoconopharyngine)

3D SDF for NP0351309 (6-oxoconopharyngine)

3D-SDF for NP0351309 (6-oxoconopharyngine)

PDB for NP0351309 (6-oxoconopharyngine)

3D PDB for NP0351309 (6-oxoconopharyngine)

SMILES for NP0351309 (6-oxoconopharyngine)

INCHI for NP0351309 (6-oxoconopharyngine)

Structure for NP0351309 (6-oxoconopharyngine)

3D Structure for NP0351309 (6-oxoconopharyngine)