NP-MRD: Showing NP-Card for pterocellin F (NP0043767)

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Record Information

Version

1.0

Created at

2021-06-21 15:16:45 UTC

Updated at

2021-06-30 00:19:39 UTC

NP-MRD ID

NP0043767

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pterocellin F

Provided By

JEOL Database JEOL Logo

Description

Pterocellin F belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof. pterocellin F is found in Pterocella vesiculosa. It was first documented in 2008 (PMID: 18052329). Based on a literature review very few articles have been published on pterocellin F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212117163D          

 75 80  0  0  0  0            999 V2000
    1.0699    4.2416    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.3984    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.2079    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    1.7484    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.5475    3.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.2689    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0074    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.8624   -0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0150   -1.2076   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.9557   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -1.2521   -3.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.8728   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.2207   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.8400   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -3.1347   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.8947   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.1816    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.7989   -4.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2236   -4.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.3120   -5.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2541   -7.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.2838   -7.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.8057   -6.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.3394   -6.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2247   -0.3819   -6.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5538   -1.1054   -6.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.8767   -7.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.3127   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.0290   -2.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    1.3250    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    1.6775   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.4885    2.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -2.4084    2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.3238    4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.1987    5.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -1.7866    6.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.6141    6.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.2287    5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.4722    5.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7942    0.3948    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6878   -0.0934    4.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3761    4.5739    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    3.7398    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.3257    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.3432   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5799   -2.0744   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0047   -3.8353   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -3.6127   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7682    0.6469   -7.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.5391   -7.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.3249   -6.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.0611   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.9862   -5.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4479   -6.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.4363   -7.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.6239   -8.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.4639   -7.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.5219   -7.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -3.1352    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.3954    7.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.3425    5.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.6333    7.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1183    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.6186    7.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.6211    6.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    0.4000    6.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.7825    5.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    3.1430    6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    3.5350    5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 40 42  1  0  0  0  0
 10 11  1  0  0  0  0
 34 32  1  0  0  0  0
 32  6  1  0  0  0  0
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 36 35  1  0  0  0  0
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  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
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 21 20  2  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
  6  7  2  0  0  0  0
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 14 15  1  0  0  0  0
 34 43  1  0  0  0  0
 28 29  2  0  0  0  0
 38 39  1  0  0  0  0
 23 24  1  0  0  0  0
  5 43  1  0  0  0  0
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 39 40  1  0  0  0  0
 25 26  1  0  0  0  0
 30  3  1  0  0  0  0
 25 27  1  0  0  0  0
 40 41  1  0  0  0  0
  9  8  1  0  0  0  0
  7  8  1  0  0  0  0
  4 47  1  0  0  0  0
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  1 44  1  0  0  0  0
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  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
M  END

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    1.0699    4.2416    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.3984    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.2079    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2530   -0.2689    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9600   -0.8624   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4300   -2.8400   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -3.1347   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0356   -0.2236   -4.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7942    0.3948    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1476    3.5350    5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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  3  4  2  0
  3  2  1  0
  4  5  1  0
 19 20  1  0
 18 23  1  0
 23 22  2  0
 22 21  1  0
 21 20  2  0
  2  1  1  0
 16 17  2  0
  6  7  2  0
 13 14  1  0
 32 33  2  0
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 30  3  1  0
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  9  8  1  0
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 36 66  1  0
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 26 60  1  0
 26 61  1  0
 27 62  1  0
 27 63  1  0
 27 64  1  0
  8 48  1  0
  8 49  1  0
M  END


  Mrv1652306212117163D          

 75 80  0  0  0  0            999 V2000
    1.0699    4.2416    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.3984    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.2079    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    1.7484    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.5475    3.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.2689    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0074    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.8624   -0.2965 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0150   -1.2076   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.9557   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -1.2521   -3.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.8728   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.2207   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.8400   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -3.1347   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.8947   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.1816    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.7989   -4.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2236   -4.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.3120   -5.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2541   -7.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.2838   -7.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.8057   -6.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.3394   -6.7042 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2247   -0.3819   -6.4126 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5538   -1.1054   -6.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.8767   -7.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.3127   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.0290   -2.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    1.3250    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    1.6775   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.4885    2.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -2.4084    2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.3238    4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.1987    5.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -1.7866    6.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.6141    6.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.2287    5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.4722    5.9237 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0256    1.4139    5.5412 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7942    0.3948    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    2.7986    5.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.0934    4.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    5.1275    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    4.5739    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    3.7398    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.3257    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.3432   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.8084    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.0744   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.2187   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -3.8353   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -3.6127   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.7433   -5.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.6469   -7.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.5391   -7.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.3249   -6.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.0611   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.9862   -5.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4479   -6.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.4363   -7.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.6239   -8.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.4639   -7.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.5219   -7.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -3.1352    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.3954    7.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.3425    5.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.6333    7.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1183    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.6186    7.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.6211    6.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    0.4000    6.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.7825    5.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    3.1430    6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    3.5350    5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 40 42  1  0  0  0  0
 10 11  1  0  0  0  0
 34 32  1  0  0  0  0
 32  6  1  0  0  0  0
 34 35  2  0  0  0  0
 19 28  1  0  0  0  0
 28 10  1  0  0  0  0
 11 18  1  0  0  0  0
 16 13  1  0  0  0  0
 43 38  2  0  0  0  0
 38 37  1  0  0  0  0
 37 36  2  0  0  0  0
 16  9  1  0  0  0  0
 13 12  2  0  0  0  0
 12 11  1  0  0  0  0
 10  9  2  0  0  0  0
 19 18  2  0  0  0  0
 36 35  1  0  0  0  0
 30  7  1  0  0  0  0
 30 31  2  0  0  0  0
  3  4  2  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
 18 23  1  0  0  0  0
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 22 21  1  0  0  0  0
 21 20  2  0  0  0  0
  2  1  1  0  0  0  0
 16 17  2  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
 32 33  2  0  0  0  0
 14 15  1  0  0  0  0
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 30  3  1  0  0  0  0
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 39 67  1  0  0  0  0
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 40 69  1  0  0  0  0
 41 70  1  0  0  0  0
 41 71  1  0  0  0  0
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 12 50  1  0  0  0  0
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 15 51  1  0  0  0  0
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 24 56  1  0  0  0  0
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 25 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
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 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043767

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=NC(=C2N3C([H])=C(OC([H])([H])[H])C(=O)C(=C3C(=O)C2=C1[H])C([H])([H])C1=C2N(C([H])=C(OC([H])([H])[H])C1=O)C1=C(C([H])=C([H])N=C1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H32N4O6/c1-16(2)11-22-26-18(7-9-34-22)32(40)28-20(30(38)24(42-5)14-36(26)28)13-21-29-33(41)19-8-10-35-23(12-17(3)4)27(19)37(29)15-25(43-6)31(21)39/h7-10,14-17H,11-13H2,1-6H3

> <INCHI_KEY>
KHAWILXQMFECKH-UHFFFAOYSA-N

> <FORMULA>
C33H32N4O6

> <MOLECULAR_WEIGHT>
580.641

> <EXACT_MASS>
580.232184766

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
62.53253558642891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-methoxy-6-{[8-methoxy-1-(2-methylpropyl)-5,7-dioxo-5H,7H-pyrido[4,3-b]indolizin-6-yl]methyl}-1-(2-methylpropyl)-5H,7H-pyrido[4,3-b]indolizine-5,7-dione

> <ALOGPS_LOGP>
3.73

> <JCHEM_LOGP>
0.1403699404646211

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-15.32104074521408

> <JCHEM_PKA_STRONGEST_BASIC>
3.817818468467656

> <JCHEM_POLAR_SURFACE_AREA>
118.99999999999999

> <JCHEM_REFRACTIVITY>
165.11839999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pterocellin F

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 75 80  0  0  0  0  0  0  0  0999 V2000
    1.0699    4.2416    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.3984    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.2079    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    1.7484    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.5475    3.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.2689    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0074    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.8624   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.2076   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.9557   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -1.2521   -3.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.8728   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.2207   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.8400   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -3.1347   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.8947   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.1816    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7652   -0.7989   -4.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2236   -4.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.3120   -5.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2541   -7.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -0.2838   -7.2992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -0.8057   -6.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.3394   -6.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -0.3819   -6.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.1054   -6.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.8767   -7.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.3127   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.0290   -2.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8186    1.6775   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.4885    2.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -2.4084    2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.3238    4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.1987    5.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -1.7866    6.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.6141    6.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.2287    5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.4722    5.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.4139    5.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.3948    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    2.7986    5.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.0934    4.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    5.1275    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    4.5739    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    3.7398    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.3257    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.3432   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.8084    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.0744   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.2187   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -3.8353   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -3.6127   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.7433   -5.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.6469   -7.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1935   -0.0611   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.9862   -5.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4479   -6.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.4363   -7.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.6239   -8.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.4639   -7.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.5219   -7.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -3.1352    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.3954    7.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.3425    5.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.6333    7.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1183    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.6186    7.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.6211    6.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    0.4000    6.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.7825    5.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    3.1430    6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    3.5350    5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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  8 48  1  0
  8 49  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.070   4.242   1.868  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.416   3.398   0.931  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.111   2.208   1.385  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.097   1.748   2.651  0.00  0.00           C+0
HETATM    5  N   UNK     0      -0.637   0.548   3.036  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.253  -0.269   2.083  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.350   0.007   0.774  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.960  -0.862  -0.297  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.015  -1.208  -1.420  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.185  -0.956  -2.727  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.260  -1.252  -3.732  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.919  -1.873  -3.405  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.264  -2.221  -2.150  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.430  -2.840  -1.754  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.402  -3.135  -2.747  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.271  -1.895  -1.057  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.516  -2.182   0.114  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.765  -0.799  -4.974  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.036  -0.224  -4.791  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.811   0.312  -5.795  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.249   0.254  -7.046  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.028  -0.284  -7.299  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.286  -0.806  -6.272  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.052  -1.339  -6.704  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.225  -0.382  -6.413  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.554  -1.105  -6.641  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.166   0.877  -7.283  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.376  -0.313  -3.368  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.430   0.029  -2.875  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.768   1.325   0.347  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.819   1.678  -0.830  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.770  -1.488   2.782  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.430  -2.408   2.348  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.359  -1.324   4.180  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.589  -2.199   5.219  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.102  -1.787   6.434  0.00  0.00           C+0
HETATM   37  N   UNK     0      -0.443  -0.614   6.623  0.00  0.00           N+0
HETATM   38  C   UNK     0      -0.233   0.229   5.563  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.533   1.472   5.924  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.026   1.414   5.541  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.794   0.395   6.388  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.657   2.799   5.703  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.688  -0.093   4.297  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.427   5.128   1.335  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.376   4.574   2.647  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.939   3.740   2.307  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.356   2.326   3.438  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.852  -0.343  -0.655  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.332  -1.808   0.105  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.580  -2.074  -4.230  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.761  -2.219  -3.227  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.005  -3.835  -3.489  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.254  -3.613  -2.254  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.785   0.743  -5.608  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.768   0.647  -7.917  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.019  -1.539  -7.785  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.210  -2.325  -6.253  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.193  -0.061  -5.364  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.634  -1.986  -5.996  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.399  -0.448  -6.413  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.653  -1.436  -7.681  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.168   0.624  -8.349  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.267   1.464  -7.073  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.030   1.522  -7.089  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.113  -3.135   5.082  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.223  -2.395   7.326  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.034   2.342   5.485  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.452   1.633   7.008  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.131   1.118   4.491  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.708   0.619   7.456  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.423  -0.621   6.221  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.858   0.400   6.128  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.712   2.783   5.410  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.599   3.143   6.742  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.148   3.535   5.073  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   30                                                  
CONECT    4    3    5   47                                                  
CONECT    5    6    4   43                                                  
CONECT    6    5   32    7                                                  
CONECT    7   30    6    8                                                  
CONECT    8    9    7   48   49                                             
CONECT    9   16   10    8                                                  
CONECT   10   11   28    9                                                  
CONECT   11   10   18   12                                                  
CONECT   12   13   11   50                                                  
CONECT   13   16   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   51   52   53                                             
CONECT   16   13    9   17                                                  
CONECT   17   16                                                            
CONECT   18   11   19   23                                                  
CONECT   19   28   18   20                                                  
CONECT   20   19   21   54                                                  
CONECT   21   22   20   55                                                  
CONECT   22   23   21                                                       
CONECT   23   18   22   24                                                  
CONECT   24   23   25   56   57                                             
CONECT   25   24   26   27   58                                             
CONECT   26   25   59   60   61                                             
CONECT   27   25   62   63   64                                             
CONECT   28   19   10   29                                                  
CONECT   29   28                                                            
CONECT   30    7   31    3                                                  
CONECT   31   30                                                            
CONECT   32   34    6   33                                                  
CONECT   33   32                                                            
CONECT   34   32   35   43                                                  
CONECT   35   34   36   65                                                  
CONECT   36   37   35   66                                                  
CONECT   37   38   36                                                       
CONECT   38   43   37   39                                                  
CONECT   39   38   40   67   68                                             
CONECT   40   42   39   41   69                                             
CONECT   41   40   70   71   72                                             
CONECT   42   40   73   74   75                                             
CONECT   43   38   34    5                                                  
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    8                                                            
CONECT   49    8                                                            
CONECT   50   12                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   26                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   27                                                            
CONECT   63   27                                                            
CONECT   64   27                                                            
CONECT   65   35                                                            
CONECT   66   36                                                            
CONECT   67   39                                                            
CONECT   68   39                                                            
CONECT   69   40                                                            
CONECT   70   41                                                            
CONECT   71   41                                                            
CONECT   72   41                                                            
CONECT   73   42                                                            
CONECT   74   42                                                            
CONECT   75   42                                                            
MASTER        0    0    0    0    0    0    0    0   75    0  160    0
END

RDKit          3D

75 80  0  0  0  0  0  0  0  0999 V2000
    1.0699    4.2416    1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4161    3.3984    0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.2079    1.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    1.7484    2.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369    0.5475    3.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530   -0.2689    2.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3504    0.0074    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9600   -0.8624   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.2076   -1.4195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.9557   -2.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599   -1.2521   -3.7317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9192   -1.8728   -3.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2636   -2.2207   -2.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300   -2.8400   -1.7538 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -3.1347   -2.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.8947   -1.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7652   -0.7989   -4.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0356   -0.2236   -4.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    0.3120   -5.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2491    0.2541   -7.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2863   -0.8057   -6.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521   -1.3394   -6.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -0.3819   -6.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -1.1054   -6.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1664    0.8767   -7.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -0.3127   -3.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303    0.0290   -2.8746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680    1.3250    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    1.6775   -0.8303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704   -1.4885    2.7822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4302   -2.4084    2.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -1.3238    4.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894   -2.1987    5.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -1.7866    6.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -0.6141    6.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2325    0.2287    5.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.4722    5.9237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0256    1.4139    5.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.3948    6.3875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6567    2.7986    5.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.0934    4.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4265    5.1275    1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761    4.5739    2.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    3.7398    2.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3560    2.3257    3.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -0.3432   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320   -1.8084    0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5799   -2.0744   -4.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7608   -2.2187   -3.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047   -3.8353   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -3.6127   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.7433   -5.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7682    0.6469   -7.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189   -1.5391   -7.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095   -2.3249   -6.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1935   -0.0611   -5.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6339   -1.9862   -5.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3993   -0.4479   -6.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.4363   -7.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.6239   -8.3490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.4639   -7.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    1.5219   -7.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1129   -3.1352    5.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231   -2.3954    7.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    2.3425    5.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521    1.6333    7.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1308    1.1183    4.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075    0.6186    7.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -0.6211    6.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    0.4000    6.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    2.7825    5.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    3.1430    6.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    3.5350    5.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₂N₄O₆

Average Mass

580.6410 Da

Monoisotopic Mass

580.23218 Da

IUPAC Name

8-methoxy-6-{[8-methoxy-1-(2-methylpropyl)-5,7-dioxo-5H,7H-pyrido[4,3-b]indolizin-6-yl]methyl}-1-(2-methylpropyl)-5H,7H-pyrido[4,3-b]indolizine-5,7-dione

Traditional Name

pterocellin F

CAS Registry Number

Not Available

SMILES

[H]C1=NC(=C2N3C([H])=C(OC([H])([H])[H])C(=O)C(=C3C(=O)C2=C1[H])C([H])([H])C1=C2N(C([H])=C(OC([H])([H])[H])C1=O)C1=C(C([H])=C([H])N=C1C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C2=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C33H32N4O6/c1-16(2)11-22-26-18(7-9-34-22)32(40)28-20(30(38)24(42-5)14-36(26)28)13-21-29-33(41)19-8-10-35-23(12-17(3)4)27(19)37(29)15-25(43-6)31(21)39/h7-10,14-17H,11-13H2,1-6H3

InChI Key

KHAWILXQMFECKH-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pterocella vesiculosa	JEOL database	Prinsep, M. R., J. Nat. Prod. 71, 134 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinecarboxylic acids and derivatives. Pyridinecarboxylic acids and derivatives are compounds containing a pyridine ring bearing a carboxylic acid group or a derivative thereof.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridinecarboxylic acids and derivatives

Direct Parent

Pyridinecarboxylic acids and derivatives

Alternative Parents

Substituents

Pyridine carboxylic acid or derivatives
Aryl ketone
Alkyl aryl ether
Heteroaromatic compound
Vinylogous amide
Ketone
Cyclic ketone
Ether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
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	3.73	ALOGPS
logP	0.14	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-15	ChemAxon
pKa (Strongest Basic)	3.82	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	119 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	165.12 m³·mol⁻¹	ChemAxon
Polarizability	62.53 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

C00048839

Chemspider ID

23314473

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24770103

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Prinsep MR: Further pterocellins from the New Zealand marine bryozoan Pterocella vesiculosa. J Nat Prod. 2008 Jan;71(1):134-6. doi: 10.1021/np070255r. Epub 2007 Dec 6. [PubMed:18052329 ]
Prinsep, M. R. (2008). Prinsep, M. R., J. Nat. Prod. 71, 134 (2008). J. Nat. Prod..

Showing NP-Card for pterocellin F (NP0043767)

MOL for NP0043767 (pterocellin F)

3D MOL for NP0043767 (pterocellin F)

3D SDF for NP0043767 (pterocellin F)

3D-SDF for NP0043767 (pterocellin F)

PDB for NP0043767 (pterocellin F)

3D PDB for NP0043767 (pterocellin F)

SMILES for NP0043767 (pterocellin F)

INCHI for NP0043767 (pterocellin F)

Structure for NP0043767 (pterocellin F)

3D Structure for NP0043767 (pterocellin F)