NP-MRD: Showing NP-Card for Moandaensine C (NP0352649)

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Record Information

Version

2.0

Created at

2026-02-14 17:59:17 UTC

Updated at

2026-02-14 20:01:44 UTC

NP-MRD ID

NP0352649

Natural Product DOI

https://doi.org/10.57994/6935

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Moandaensine C

Description

Moandaensine C was first documented in 2020 (PMID: 32091210).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03152315122D          

 50 57  0  0  1  0            999 V2000
    2.0897   -7.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -7.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7187   -7.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -8.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004   -9.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 26 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 14 42  1  0  0  0  0
 42 43  2  0  0  0  0
  7 43  1  0  0  0  0
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 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  CHG  1   8   1
M  END


  Mrv2104 03152315122D          

 50 57  0  0  1  0            999 V2000
    2.0897   -7.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2661   -7.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7187   -7.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -8.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4424   -7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2791   -4.4613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974   -3.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0211   -2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4499   -3.1290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8209   -3.8659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5315   -1.7024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9842   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3552   -1.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8078   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8549   -7.4017    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 45 50  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
NP0352649

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(CCO)CC2=[N+](C\C1=C\C)C=C(C[C@H](C(=O)OC)[C@@]1([H])C[C@]3([H])N(CCC4=C3NC3=C4C=CC=C3)C\C1=C\C)C1=C2NC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C40H44N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h4-13,23,26,31-32,36,41,45H,14-22H2,1-3H3/p+1/b24-4-,25-5-/t26-,31-,32-,36-/m0/s1

> <INCHI_KEY>
NUIFSJRLSGDWJN-JQSHQTMKSA-O

> <FORMULA>
C40H45N4O3

> <MOLECULAR_WEIGHT>
629.824

> <EXACT_MASS>
629.348617745

$$$$

HEADER    PROTEIN                                 15-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAR-23         0                                  
HETATM    1  H   UNK     0       3.901 -13.478   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       2.363 -13.566   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.208 -14.853   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.516 -16.229   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.361 -17.516   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.826 -13.654   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.019 -12.366   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.673 -10.991   0.000  0.00  0.00           N+1
HETATM    9  C   UNK     0       2.211 -10.903   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.056 -12.190   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.593 -12.102   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.438 -13.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.172  -9.703   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.709  -9.791   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.554  -8.504   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.861  -7.128   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.324  -7.040   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.521  -8.328   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.369  -5.665   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.906  -5.577   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.706  -5.841   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0      -3.399  -7.216   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -2.014  -4.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.859  -3.178   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0      -3.704  -1.890   0.000  0.00  0.00           H+0
HETATM   26  N   UNK     0      -4.396  -3.266   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -5.241  -1.978   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.549  -0.603   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.011  -0.515   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.166  -1.802   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      -0.681  -1.397   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      -0.608   0.142   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.048   0.687   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.296   2.207   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.104   3.181   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.336   2.636   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.585   1.117   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.089  -4.641   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.244  -5.929   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.936  -7.304   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.091  -8.592   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.402 -11.167   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.557 -12.454   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      -2.520 -13.656   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -3.960 -13.111   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.887 -11.573   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.183 -10.740   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.551 -11.446   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.625 -12.984   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -5.329 -13.817   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   43                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    8   14                                                       
CONECT   14   13   15   42                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   16   22   23   39                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26   30                                             
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   24   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   29   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   26   39                                                       
CONECT   39   38   21   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   14   43   46                                                  
CONECT   43   42    7   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   42   47                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₅N₄O₃

Average Mass

629.8240 Da

Monoisotopic Mass

629.34862 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]1(CCO)CC2=[N+](C\C1=C\C)C=C(C[C@H](C(=O)OC)[C@@]1([H])C[C@]3([H])N(CCC4=C3NC3=C4C=CC=C3)C\C1=C\C)C1=C2NC2=C1C=CC=C2

InChI Identifier

InChI=1S/C40H44N4O3/c1-4-24-21-44-23-27(37-30-11-7-9-13-34(30)42-39(37)35(44)19-26(24)15-17-45)18-32(40(46)47-3)31-20-36-38-29(14-16-43(36)22-25(31)5-2)28-10-6-8-12-33(28)41-38/h4-13,23,26,31-32,36,41,45H,14-22H2,1-3H3/p+1/b24-4-,25-5-/t26-,31-,32-,36-/m0/s1

InChI Key

NUIFSJRLSGDWJN-JQSHQTMKSA-O

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, 500.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-14	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Picralima nitida		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 Moandaensine C (NP0352649)

MOL for NP0352649 (Moandaensine C)

3D MOL for NP0352649 (Moandaensine C)

3D SDF for NP0352649 (Moandaensine C)

3D-SDF for NP0352649 (Moandaensine C)

PDB for NP0352649 (Moandaensine C)

3D PDB for NP0352649 (Moandaensine C)

SMILES for NP0352649 (Moandaensine C)

INCHI for NP0352649 (Moandaensine C)

Structure for NP0352649 (Moandaensine C)

3D Structure for NP0352649 (Moandaensine C)