NP-MRD: Showing NP-Card for (2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid (NP0252410)

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Record Information

Version

2.0

Created at

2022-09-07 15:54:52 UTC

Updated at

2022-09-07 15:54:52 UTC

NP-MRD ID

NP0252410

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid

Description

Cystodytin I belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridones. Pyrido[2,3,4-kl]acridones are compounds containing a pyrido[2,3,4-kl]acridine carrying a C=O group. Cystodytin I is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid is found in Cystodytes dellechiajei. Based on a literature review very few articles have been published on cystodytin I.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072217542D          

 47 50  0  0  0  0            999 V2000
    1.0914    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5751    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8064    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 30  1  0  0  0  0
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 32 33  2  0  0  0  0
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 36 37  1  0  0  0  0
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 39 40  1  0  0  0  0
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 42 47  1  0  0  0  0
 38 47  1  0  0  0  0
M  END

     RDKit          3D

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 22 75  1  0
 22 76  1  0
 21 74  1  0
 20 73  1  0
 19 71  1  0
 19 72  1  0
 18 69  1  0
 18 70  1  0
 17 67  1  0
 17 68  1  0
 16 65  1  0
 16 66  1  0
 15 63  1  0
 15 64  1  0
 14 61  1  0
 14 62  1  0
 13 59  1  0
 13 60  1  0
  9 58  1  1
  8 56  1  0
  8 57  1  0
  6 55  1  0
  4 52  1  0
  4 53  1  0
  4 54  1  0
  2 51  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
 31 92  1  0
 37 94  1  0
 36 93  1  0
 46 98  1  0
 45 97  1  0
 44 96  1  0
 43 95  1  0
M  END


  Mrv1652309072217542D          

 47 50  0  0  0  0            999 V2000
    1.0914    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4677    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    0.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    1.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    2.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    3.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    2.2050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    3.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3655    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1450    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7687    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160    1.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6396    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4192    0.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5751    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3546    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5105    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2901    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4460    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2255    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3118    4.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    5.9856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    5.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    5.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2741    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    3.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8709    4.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473    3.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4032    2.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1182    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7418    1.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5859    2.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  4  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  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 34 39  2  0  0  0  0
 39 40  1  0  0  0  0
 30 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 38 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0252410

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC\C=C\CCCCCCCC(=O)OC(CN=C(O)C(\C)=C\C)C1=CC(=O)C2=C3C(=CC=N2)C2=CC=CC=C2N=C13

> <INCHI_IDENTIFIER>
InChI=1S/C40H51N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36(45)47-35(28-42-40(46)29(3)5-2)32-27-34(44)39-37-31(25-26-41-39)30-22-20-21-23-33(30)43-38(32)37/h5,12-13,20-23,25-27,35H,4,6-11,14-19,24,28H2,1-3H3,(H,42,46)/b13-12+,29-5+

> <INCHI_KEY>
FHZKLFIPDDMQDJ-CTYVZSGPSA-N

> <FORMULA>
C40H51N3O4

> <MOLECULAR_WEIGHT>
637.865

> <EXACT_MASS>
637.387957134

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.06839339428333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-2-methyl-N-{2-[(9E)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaen-10-yl}ethyl}but-2-enimidic acid

> <JCHEM_LOGP>
10.524844635666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.995853344379501

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.143169410558397

> <JCHEM_PKA_STRONGEST_BASIC>
4.017867672332463

> <JCHEM_POLAR_SURFACE_AREA>
101.74000000000001

> <JCHEM_REFRACTIVITY>
190.52009999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-N-{2-[(9E)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaen-10-yl}ethyl}but-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       2.037   1.091   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.873   2.100   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.582   1.596   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.873   0.083   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746   2.604   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.201   2.100   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -1.455   4.116   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.291   6.132   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.746   6.636   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.910   5.628   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.619   4.116   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.365   6.132   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.530   5.124   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.985   5.628   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.149   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.604   5.124   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.768   4.116   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.223   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.388   3.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.096   2.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.261   1.091   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.716   1.596   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.007   3.108   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.462   3.612   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.753   5.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.208   5.628   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      19.499   7.140   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.954   7.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.873   7.140   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.582   8.653   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.746   9.661   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.455  11.173   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.201   9.157   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -4.365  10.165   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0      -5.821   9.661   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.112   8.149   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.948   7.140   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.492   7.644   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.328   6.636   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      -2.619   5.124   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      -4.074   4.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.365   3.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.821   2.604   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.985   3.612   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.694   5.124   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.239   5.628   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30    9   31   40                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   47                                                  
CONECT   39   38   34   40                                                  
CONECT   40   39   30   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42   38                                                  
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₁N₃O₄

Average Mass

637.8650 Da

Monoisotopic Mass

637.38796 Da

IUPAC Name

(2E)-2-methyl-N-{2-[(9E)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaen-10-yl}ethyl}but-2-enimidic acid

Traditional Name

(2E)-2-methyl-N-{2-[(9E)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2,4,6,8,10,13(17),14-octaen-10-yl}ethyl}but-2-enimidic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C\CCCCCCCC(=O)OC(CN=C(O)C(\C)=C\C)C1=CC(=O)C2=C3C(=CC=N2)C2=CC=CC=C2N=C13

InChI Identifier

InChI=1S/C40H51N3O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-36(45)47-35(28-42-40(46)29(3)5-2)32-27-34(44)39-37-31(25-26-41-39)30-22-20-21-23-33(30)43-38(32)37/h5,12-13,20-23,25-27,35H,4,6-11,14-19,24,28H2,1-3H3,(H,42,46)/b13-12+,29-5+

InChI Key

FHZKLFIPDDMQDJ-CTYVZSGPSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cystodytes dellechiajei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrido[2,3,4-kl]acridones. Pyrido[2,3,4-kl]acridones are compounds containing a pyrido[2,3,4-kl]acridine carrying a C=O group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Benzoquinolines

Direct Parent

Pyrido[2,3,4-kl]acridones

Alternative Parents

Substituents

Pyrido[2,3,4-kl]acridone
Pyrido[2,3,4-kl]acridine
Diazanaphthalene
Naphthyridine
Aryl ketone
Fatty acid ester
N-acyl-amine
Pyridine
Fatty acyl
Benzenoid
Heteroaromatic compound
Carboxamide group
Carboxylic acid ester
Ketone
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotetracyclic compound (CHEBI:65715 )
enone (CHEBI:65715 )
enamide (CHEBI:65715 )
alkaloid ester (CHEBI:65715 )

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	10.52	ChemAxon
pKa (Strongest Acidic)	6.14	ChemAxon
pKa (Strongest Basic)	4.02	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	101.74 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	190.52 m³·mol⁻¹	ChemAxon
Polarizability	77.07 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

10473438

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23427222

PDB ID

Not Available

ChEBI ID

65715

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid (NP0252410)

MOL for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

3D MOL for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

3D SDF for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

3D-SDF for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

PDB for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

3D PDB for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

SMILES for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

INCHI for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

Structure for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)

3D Structure for NP0252410 ((2e)-2-methyl-n-{2-[(9e)-octadec-9-enoyloxy]-2-{12-oxo-8,14-diazatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2(7),3,5,8,10,13,15-octaen-10-yl}ethyl}but-2-enimidic acid)