NP-MRD: Showing NP-Card for methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate (NP0230107)

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Record Information

Version

2.0

Created at

2022-09-06 10:27:12 UTC

Updated at

2022-09-06 10:27:12 UTC

NP-MRD ID

NP0230107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate

Description

Methyl (2E)-2-(N-hydroxyimino)-3-{7-[(E)-2-{3-[(2E)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]Dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1H-indol-3-yl}propanoate belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring. methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate is found in Conoideocrella luteorostrata. Based on a literature review very few articles have been published on methyl (2E)-2-(N-hydroxyimino)-3-{7-[(E)-2-{3-[(2E)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]Dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1H-indol-3-yl}propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062212272D          

 44 48  0  0  0  0            999 V2000
   -4.9786    5.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2137    5.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0989    4.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490    4.0646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340    4.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    3.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7546    3.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226    3.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5927    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2546    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    4.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    4.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
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  7 42  1  0  0  0  0
 10 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062212272D          

 44 48  0  0  0  0            999 V2000
   -4.9786    5.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4316    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    1.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2470    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147    0.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381   -0.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4326    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5927    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0115    2.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2725    1.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1987    1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661    1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7799    0.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0262    0.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -1.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -1.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -1.2788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -2.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2260   -2.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -3.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549   -3.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9463   -0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6913    0.3457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5313    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3543    0.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2546    2.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    4.7713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189    4.4623    0.0000 O   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 29 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
 27 36  2  0  0  0  0
 36 37  1  0  0  0  0
 14 37  1  0  0  0  0
 37 38  1  0  0  0  0
 22 38  2  0  0  0  0
 26 38  1  0  0  0  0
 11 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
  7 42  1  0  0  0  0
 10 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0230107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(\CC1=CNC2=C(\C=C\C3(C)CC(C=C(C)C)C4=C5N3C=C(C\C(=N/O)C(=O)OC)C5=CC=C4)C=CC=C12)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C34H36N4O6/c1-20(2)14-22-17-34(3,38-19-24(16-29(37-42)33(40)44-5)27-11-7-10-26(22)31(27)38)13-12-21-8-6-9-25-23(18-35-30(21)25)15-28(36-41)32(39)43-4/h6-14,18-19,22,35,41-42H,15-17H2,1-5H3/b13-12+,36-28+,37-29+

> <INCHI_KEY>
GFRJOLDSNWWDNT-QOJUGUOESA-N

> <FORMULA>
C34H36N4O6

> <MOLECULAR_WEIGHT>
596.684

> <EXACT_MASS>
596.263484895

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.17262435654153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2E)-2-(N-hydroxyimino)-3-{7-[(E)-2-{3-[(2E)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1H-indol-3-yl}propanoate

> <JCHEM_LOGP>
7.242581873999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.367945439920335

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.764918697658549

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0088351242791322

> <JCHEM_POLAR_SURFACE_AREA>
138.5

> <JCHEM_REFRACTIVITY>
169.91590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E)-2-(N-hydroxyimino)-3-{7-[(E)-2-{3-[(2E)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1H-indol-3-yl}propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -9.293  10.637   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.866  10.060   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.651   8.535   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -8.865   7.587   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.223   7.958   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.009   6.433   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.581   5.856   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.275   6.673   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -2.095   5.683   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.672   4.255   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.997   2.871   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.461   2.763   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.214   1.379   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.750   1.272   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.378  -0.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.589   2.803   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.835   3.708   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.674   5.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.267   5.866   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.106   7.398   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.021   4.961   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.242   3.082   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.971   3.708   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.217   2.803   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.056   1.272   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.649   0.645   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.173  -0.819   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.078  -2.065   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.452  -3.472   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       3.920  -3.633   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0       3.015  -2.387   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.357  -4.718   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.889  -4.557   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.731  -6.125   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.636  -7.371   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.633  -0.819   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.157   0.645   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.403   1.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -2.858   1.594   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.395   1.701   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.070   3.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.209   4.362   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -5.010   8.907   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0      -3.582   8.330   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   42                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   37                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23   38                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   38                                                  
CONECT   27   26   28   36                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34                                                            
CONECT   36   27   37                                                       
CONECT   37   36   14   38                                                  
CONECT   38   37   22   26                                                  
CONECT   39   11   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41    7   10                                                  
CONECT   43    5   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END

View in JSmol

Synonyms

Value	Source
Methyl (2E)-2-(N-hydroxyimino)-3-{7-[(e)-2-{3-[(2E)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0,]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1H-indol-3-yl}propanoic acid	Generator

Chemical Formula

C₃₄H₃₆N₄O₆

Average Mass

596.6840 Da

Monoisotopic Mass

596.26348 Da

IUPAC Name

methyl (2E)-2-(N-hydroxyimino)-3-{7-[(E)-2-{3-[(2E)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0^{4,12}]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1H-indol-3-yl}propanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC(=O)C(\CC1=CNC2=C(\C=C\C3(C)CC(C=C(C)C)C4=C5N3C=C(C\C(=N/O)C(=O)OC)C5=CC=C4)C=CC=C12)=N\O

InChI Identifier

InChI=1S/C34H36N4O6/c1-20(2)14-22-17-34(3,38-19-24(16-29(37-42)33(40)44-5)27-11-7-10-26(22)31(27)38)13-12-21-8-6-9-25-23(18-35-30(21)25)15-28(36-41)32(39)43-4/h6-14,18-19,22,35,41-42H,15-17H2,1-5H3/b13-12+,36-28+,37-29+

InChI Key

GFRJOLDSNWWDNT-QOJUGUOESA-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
Conoideocrella luteorostrata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. Indolyl carboxylic acids and derivatives are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indolyl carboxylic acids and derivatives

Alternative Parents

Substituents

Indolyl carboxylic acid derivative
3-alkylindole
Indole
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Substituted pyrrole
Dicarboxylic acid or derivatives
Heteroaromatic compound
Methyl ester
Pyrrole
Ketoxime
Carboxylic acid ester
Azacycle
Oxime
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	7.24	ChemAxon
pKa (Strongest Acidic)	4.76	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.5 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	169.92 m³·mol⁻¹	ChemAxon
Polarizability	64.17 Å³	ChemAxon
Number of Rings	5	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

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

LOTUS database [Link]

Showing NP-Card for methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate (NP0230107)

MOL for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

3D MOL for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

3D SDF for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

3D-SDF for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

PDB for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

3D PDB for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

SMILES for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

INCHI for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

Structure for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)

3D Structure for NP0230107 (methyl (2e)-2-(n-hydroxyimino)-3-{7-[(1e)-2-{3-[(2e)-2-(hydroxyimino)-3-methoxy-3-oxopropyl]-11-methyl-9-(2-methylprop-1-en-1-yl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-2,4,6,8(12)-tetraen-11-yl}ethenyl]-1h-indol-3-yl}propanoate)