NP-MRD: Showing NP-Card for Venezueline A (NP0011271)

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Record Information

Version

2.0

Created at

2021-01-05 21:01:19 UTC

Updated at

2021-07-15 17:08:27 UTC

NP-MRD ID

NP0011271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Venezueline A

Provided By

NPAtlas

Description

N-[2-hydroxy-5-({2-[(1-hydroxyethylidene)amino]-8-(hydroxymethyl)-3-oxo-3H-phenoxazin-7-yl}methyl)phenyl]ethanimidic acid belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring. Venezueline A is found in Streptomyces venezuelae. Based on a literature review very few articles have been published on N-[2-hydroxy-5-({2-[(1-hydroxyethylidene)amino]-8-(hydroxymethyl)-3-oxo-3H-phenoxazin-7-yl}methyl)phenyl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116553D          

 54 57  0  0  0  0            999 V2000
    8.0513   -0.2633    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.3644    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.4689    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7724    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.8334   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.2330   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1173   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.3019   -1.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9210   -1.1468   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.7053   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.5196   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.1034   -1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.0858   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.5185   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.6955   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    1.0893   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    0.4539   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.6594    0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187    0.4652    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2610    0.7242    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    0.0844    2.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    0.0245    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.1807    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -0.5997    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.7829    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -1.2140    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.4069    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.8848    1.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304   -2.0843    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.0958   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.1630   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.0814   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    3.1810   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.7972    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416   -0.8204    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -0.7608    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.6544    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2146   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.3875   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.2361   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5043   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.7127   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1920    0.9944   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484   -0.2443    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    1.3409    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2118    1.3061    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.1903    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.4225    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.8506    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2364   -2.2091    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    1.1852   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    3.1499   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    3.3355   -0.3174 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
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 17 18  1  0  0  0  0
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 17 22  2  0  0  0  0
 22 23  1  0  0  0  0
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  7 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
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 32  5  1  0  0  0  0
 27  9  1  0  0  0  0
 25 11  2  0  0  0  0
 23 13  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 14 42  1  0  0  0  0
 18 43  1  0  0  0  0
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 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    8.0513   -0.2633    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.3644    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.4689    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7724    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.8334   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.2330   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1173   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.3019   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -1.1468   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.7053   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.5196   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.1034   -1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.0858   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.5185   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.6955   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    1.0893   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    0.4539   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.6594    0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187    0.4652    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2610    0.7242    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    0.0844    2.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8039   -0.1807    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4304   -2.0843    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8563   -0.7608    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.6544    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2146   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.3875   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.2361   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5043   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.7127   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1920    0.9944   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484   -0.2443    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    1.3409    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2118    1.3061    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.1903    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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 17 22  2  0
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 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END


  Mrv1652306242116553D          

 54 57  0  0  0  0            999 V2000
    8.0513   -0.2633    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.3644    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.4689    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7724    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.8334   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.2330   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1173   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.3019   -1.5084 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9210   -1.1468   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.7053   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.5196   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.1034   -1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.0858   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9031   -1.8848    1.4043 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4304   -2.0843    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.0958   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.1630   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.0814   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    3.1810   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.7972    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416   -0.8204    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -0.7608    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.6544    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2146   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.3875   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.2361   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5043   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.7127   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1920    0.9944   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484   -0.2443    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    1.3409    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2118    1.3061    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.1903    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.4225    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.8506    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -1.1859    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -2.2091    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    1.1852   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    3.1499   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    3.3355   -0.3174 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 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
 19 21  2  0  0  0  0
 17 22  2  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  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  7 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32  5  1  0  0  0  0
 27  9  1  0  0  0  0
 25 11  2  0  0  0  0
 23 13  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  4 37  1  0  0  0  0
  6 38  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
 10 41  1  0  0  0  0
 14 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 22 47  1  0  0  0  0
 26 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])C2=C(N=C3C([H])=C(N([H])C(=O)C([H])([H])[H])C(=O)C([H])=C3O2)C([H])=C1C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N3O6/c1-12(29)25-17-6-14(3-4-21(17)31)5-15-8-23-19(7-16(15)11-28)27-20-9-18(26-13(2)30)22(32)10-24(20)33-23/h3-4,6-10,28,31H,5,11H2,1-2H3,(H,25,29)(H,26,30)

> <INCHI_KEY>
VCRVBZKVBRQVRP-UHFFFAOYSA-N

> <FORMULA>
C24H21N3O6

> <MOLECULAR_WEIGHT>
447.447

> <EXACT_MASS>
447.143035408

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.41771275056565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{[2-acetamido-8-(hydroxymethyl)-3-oxo-3H-phenoxazin-7-yl]methyl}-2-hydroxyphenyl)acetamide

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.2711853693333321

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.878404133471971

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.915262495010841

> <JCHEM_PKA_STRONGEST_BASIC>
-1.328810711955276

> <JCHEM_POLAR_SURFACE_AREA>
137.32

> <JCHEM_REFRACTIVITY>
126.40939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{[8-acetamido-2-(hydroxymethyl)-7-oxophenoxazin-3-yl]methyl}-2-hydroxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    8.0513   -0.2633    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.3644    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1927   -1.4689    1.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    0.7724    0.3816 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    0.8334   -0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2412   -0.2330   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0845   -0.1173   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1922   -1.3019   -1.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210   -1.1468   -0.8014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806   -0.7053   -1.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.5196   -1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.1034   -1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    0.0858   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6860    0.5185   -2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9162    0.6955   -1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8878    1.0893   -2.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1535    0.4539   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4451    0.6594    0.4184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8187    0.4652    1.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2610    0.7242    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0260    0.0844    2.6225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    0.0245    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.1807    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -0.5997    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5471   -0.7829    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778   -1.2140    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.4069    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.8848    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.0843    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.0958   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.1630   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.0814   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    3.1810   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.7972    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416   -0.8204    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -0.7608    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.6544    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2146   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.3875   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.2361   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5043   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.7127   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1920    0.9944   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484   -0.2443    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    1.3409    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2118    1.3061    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.1903    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.4225    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.8506    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -1.1859    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -2.2091    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    1.1852   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    3.1499   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    3.3355   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  5  1  0
 27  9  1  0
 25 11  2  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.051  -0.263   1.805  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.743  -0.364   1.037  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.193  -1.469   1.065  0.00  0.00           O+0
HETATM    4  N   UNK     0       6.286   0.772   0.382  0.00  0.00           N+0
HETATM    5  C   UNK     0       5.091   0.833  -0.372  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.241  -0.233  -0.569  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.084  -0.117  -1.321  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.192  -1.302  -1.508  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.921  -1.147  -0.801  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.181  -0.705  -1.566  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.419  -0.520  -1.008  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.426  -0.103  -1.767  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.625   0.086  -1.273  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.686   0.519  -2.047  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.916   0.696  -1.464  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.888   1.089  -2.160  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.154   0.454  -0.094  0.00  0.00           C+0
HETATM   18  N   UNK     0      -7.445   0.659   0.418  0.00  0.00           N+0
HETATM   19  C   UNK     0      -7.819   0.465   1.749  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.261   0.724   2.181  0.00  0.00           C+0
HETATM   21  O   UNK     0      -7.026   0.084   2.623  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.092   0.025   0.664  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.804  -0.181   0.145  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.773  -0.600   0.891  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.547  -0.783   0.339  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.478  -1.214   1.093  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.792  -1.407   0.531  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.903  -1.885   1.404  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.430  -2.084   2.715  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.784   1.096  -1.881  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.611   2.163  -1.698  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.785   2.081  -0.946  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.586   3.181  -0.789  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.342   0.797   1.935  0.00  0.00           H+0
HETATM   35  H   UNK     0       8.842  -0.820   1.240  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.856  -0.761   2.774  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.878   1.654   0.452  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.477  -1.215  -0.123  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.041  -1.387  -2.608  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.690  -2.236  -1.178  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.054  -0.504  -2.627  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.527   0.713  -3.113  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.192   0.994  -0.293  0.00  0.00           H+0
HETATM   44  H   UNK     0      -9.748  -0.244   2.345  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.767   1.341   1.408  0.00  0.00           H+0
HETATM   46  H   UNK     0      -9.212   1.306   3.133  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.157  -0.190   1.717  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.584  -1.423   2.164  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.295  -2.851   1.044  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.730  -1.186   1.516  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.236  -2.209   3.282  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.873   1.185  -2.473  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.401   3.150  -2.132  0.00  0.00           H+0
HETATM   54  H   UNK     0       6.425   3.336  -0.317  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   37                                                  
CONECT    5    4    6   32                                                  
CONECT    6    5    7   38                                                  
CONECT    7    6    8   30                                                  
CONECT    8    7    9   39   40                                             
CONECT    9    8   10   27                                                  
CONECT   10    9   11   41                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   23                                                  
CONECT   14   13   15   42                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   44   45   46                                             
CONECT   21   19                                                            
CONECT   22   17   23   47                                                  
CONECT   23   22   24   13                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   11                                                  
CONECT   26   25   27   48                                                  
CONECT   27   26   28    9                                                  
CONECT   28   27   29   49   50                                             
CONECT   29   28   51                                                       
CONECT   30    7   31   52                                                  
CONECT   31   30   32   53                                                  
CONECT   32   31   33    5                                                  
CONECT   33   32   54                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    4                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   14                                                            
CONECT   43   18                                                            
CONECT   44   20                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   22                                                            
CONECT   48   26                                                            
CONECT   49   28                                                            
CONECT   50   28                                                            
CONECT   51   29                                                            
CONECT   52   30                                                            
CONECT   53   31                                                            
CONECT   54   33                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
    8.0513   -0.2633    1.8054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7433   -0.3644    1.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2412   -0.2330   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2610    0.7242    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0919    0.0245    0.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8039   -0.1807    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -0.5997    0.8907 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4778   -1.2140    1.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922   -1.4069    0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031   -1.8848    1.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.0843    2.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7836    1.0958   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6107    2.1630   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    2.0814   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    3.1810   -0.7893 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    0.7972    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416   -0.8204    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8563   -0.7608    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.6544    0.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772   -1.2146   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407   -1.3875   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901   -2.2361   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543   -0.5043   -2.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5273    0.7127   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1920    0.9944   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7484   -0.2443    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7667    1.3409    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2118    1.3061    3.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1570   -0.1903    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.4225    2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954   -2.8506    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7302   -1.1859    1.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364   -2.2091    3.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    1.1852   -2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014    3.1499   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4246    3.3355   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 19 21  2  0
 17 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 32  5  1  0
 27  9  1  0
 25 11  2  0
 23 13  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  6 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 14 42  1  0
 18 43  1  0
 20 44  1  0
 20 45  1  0
 20 46  1  0
 22 47  1  0
 26 48  1  0
 28 49  1  0
 28 50  1  0
 29 51  1  0
 30 52  1  0
 31 53  1  0
 33 54  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-[2-Hydroxy-5-({2-[(1-hydroxyethylidene)amino]-8-(hydroxymethyl)-3-oxo-3H-phenoxazin-7-yl}methyl)phenyl]ethanimidate	Generator

Chemical Formula

C₂₄H₂₁N₃O₆

Average Mass

447.4470 Da

Monoisotopic Mass

447.14304 Da

IUPAC Name

N-(5-{[2-acetamido-8-(hydroxymethyl)-3-oxo-3H-phenoxazin-7-yl]methyl}-2-hydroxyphenyl)acetamide

Traditional Name

N-(5-{[8-acetamido-2-(hydroxymethyl)-7-oxophenoxazin-3-yl]methyl}-2-hydroxyphenyl)acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC2=NC3=C(OC2=CC1=O)C=C(CC1=CC(NC(C)=O)=C(O)C=C1)C(CO)=C3

InChI Identifier

InChI=1S/C24H21N3O6/c1-12(29)25-17-6-14(3-4-21(17)31)5-15-8-23-19(7-16(15)11-28)27-20-9-18(26-13(2)30)22(32)10-24(20)33-23/h3-4,6-10,28,31H,5,11H2,1-2H3,(H,25,29)(H,26,30)

InChI Key

VCRVBZKVBRQVRP-UHFFFAOYSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces venezuelae	NPAtlas	23164710

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenoxazines. These are polycyclic aromatic compounds containing a phenoxazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a 1,4-oxazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazines

Sub Class

Phenoxazines

Direct Parent

Phenoxazines

Alternative Parents

Substituents

Phenoxazine
Acetanilide
N-acetylarylamine
Anilide
N-arylamide
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Acetamide
Cyclic ketone
Carboxamide group
Secondary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid derivative
Alcohol
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Primary alcohol
Aromatic alcohol
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	2.51	ALOGPS
logP	1.27	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8.92	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	137.32 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.41 m³·mol⁻¹	ChemAxon
Polarizability	47.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020132

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28637664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71517219

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Venezueline A (NP0011271)

MOL for NP0011271 (Venezueline A)

3D MOL for NP0011271 (Venezueline A)

3D SDF for NP0011271 (Venezueline A)

3D-SDF for NP0011271 (Venezueline A)

PDB for NP0011271 (Venezueline A)

3D PDB for NP0011271 (Venezueline A)

SMILES for NP0011271 (Venezueline A)

INCHI for NP0011271 (Venezueline A)

Structure for NP0011271 (Venezueline A)

3D Structure for NP0011271 (Venezueline A)