NP-MRD: Showing NP-Card for fimbricalyx anhydride B (NP0043559)

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Record Information

Version

2.0

Created at

2021-06-21 00:56:01 UTC

Updated at

2021-06-30 00:19:18 UTC

NP-MRD ID

NP0043559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fimbricalyx anhydride B

Provided By

JEOL Database JEOL Logo

Description

(1S)-7-hydroxy-1,10-dimethoxy-5,5,9-trimethyl-1H,2H,4H,5H-naphtho[1,2-d]oxepine-2,4-dione belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom). fimbricalyx anhydride B is found in Strophioblachia fimbricalyx. fimbricalyx anhydride B was first documented in 2013 (Seephonkai, P., et al.). Based on a literature review very few articles have been published on (1S)-7-hydroxy-1,10-dimethoxy-5,5,9-trimethyl-1H,2H,4H,5H-naphtho[1,2-d]oxepine-2,4-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102563D          

 45 47  0  0  0  0            999 V2000
    3.5173    4.9618    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    4.4778   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    3.2711   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.4093    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1608    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2495    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.9905    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.2943    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4132   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.7596   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.8084   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.6784   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.9019   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    3.7884   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -2.0588    2.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8859   -3.2045    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.6433    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.6013    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.2738    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.4678    4.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6930    3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.7724    4.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.6133    2.7387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -0.2808    2.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.1306    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    5.9577   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.3237    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    5.0629    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.7182    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.2432    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6328   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.3893   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    3.3533   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    4.7610   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    3.9329   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.8487    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -4.0168    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.6452    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -3.2525    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.8456    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.2909    3.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.6186    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.0911    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.2015    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.6198    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 13  3  1  0  0  0  0
  7 15  1  0  0  0  0
 11  9  2  0  0  0  0
  6 23  1  0  0  0  0
  5  6  2  0  0  0  0
 15 18  1  0  0  0  0
  7  8  2  0  0  0  0
 23 21  1  0  0  0  0
  8  9  1  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 11 12  1  0  0  0  0
 23 24  1  0  0  0  0
 13 14  1  0  0  0  0
 21 22  2  0  0  0  0
 12 13  2  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 15 16  1  6  0  0  0
 11  5  1  0  0  0  0
 15 17  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  4 29  1  0  0  0  0
 12 32  1  0  0  0  0
  8 30  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 10 31  1  0  0  0  0
 23 42  1  6  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5173    4.9618    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    4.4778   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    3.2711   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.4093    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1608    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2495    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.9905    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.2943    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4132   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.7596   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.8084   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.6784   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.9019   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    3.7884   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -2.0588    2.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8859   -3.2045    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.6433    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.6013    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.2738    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.4678    4.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6930    3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.7724    4.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.6133    2.7387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -0.2808    2.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.1306    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    5.9577   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.3237    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    5.0629    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.7182    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.2432    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6328   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.3893   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    3.3533   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    4.7610   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    3.9329   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.8487    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -4.0168    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.6452    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -3.2525    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.8456    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.2909    3.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.6186    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.0911    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.2015    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.6198    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3  4  2  0
  4  5  1  0
  6  7  1  0
 13  3  1  0
  7 15  1  0
 11  9  2  0
  6 23  1  0
  5  6  2  0
 15 18  1  0
  7  8  2  0
 23 21  1  0
  8  9  1  0
 18 20  1  0
 21 20  1  0
 11 12  1  0
 23 24  1  0
 13 14  1  0
 21 22  2  0
 12 13  2  0
 18 19  2  0
  3  2  1  0
 15 16  1  6
 11  5  1  0
 15 17  1  0
  2  1  1  0
 24 25  1  0
  4 29  1  0
 12 32  1  0
  8 30  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
  1 26  1  0
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 10 31  1  0
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 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END


  Mrv1652306212102563D          

 45 47  0  0  0  0            999 V2000
    3.5173    4.9618    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    4.4778   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    3.2711   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.4093    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1608    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2495    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.9905    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.2943    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4132   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.7596   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.8084   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.6784   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.9019   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    3.7884   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -2.0588    2.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8859   -3.2045    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.6433    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.6013    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.2738    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.4678    4.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6930    3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.7724    4.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.6133    2.7387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -0.2808    2.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.1306    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    5.9577   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.3237    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    5.0629    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.7182    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.2432    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6328   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.3893   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    3.3533   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    4.7610   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9079   -2.8487    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1552   -1.8456    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.2909    3.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.6186    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.0911    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.2015    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.6198    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
 13  3  1  0  0  0  0
  7 15  1  0  0  0  0
 11  9  2  0  0  0  0
  6 23  1  0  0  0  0
  5  6  2  0  0  0  0
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  3  2  1  0  0  0  0
 15 16  1  6  0  0  0
 11  5  1  0  0  0  0
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  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
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 12 32  1  0  0  0  0
  8 30  1  0  0  0  0
 14 33  1  0  0  0  0
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 14 35  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
 10 31  1  0  0  0  0
 23 42  1  6  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
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 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C(C(OC([H])([H])[H])=C([H])C2=C2C(=C1[H])C(C(=O)OC(=O)[C@@]2([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O6/c1-9-6-10-11(7-14(9)23-4)15-12(8-13(10)20)19(2,3)18(22)25-17(21)16(15)24-5/h6-8,16,20H,1-5H3/t16-/m0/s1

> <INCHI_KEY>
RATGNXKNNDUBOM-INIZCTEOSA-N

> <FORMULA>
C19H20O6

> <MOLECULAR_WEIGHT>
344.363

> <EXACT_MASS>
344.125988364

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.700476023039556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-7-hydroxy-1,10-dimethoxy-5,5,9-trimethyl-1H,2H,4H,5H-naphtho[1,2-d]oxepine-2,4-dione

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.451544587

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.06339136716567

> <JCHEM_PKA_STRONGEST_BASIC>
-4.12804243511804

> <JCHEM_POLAR_SURFACE_AREA>
82.06000000000002

> <JCHEM_REFRACTIVITY>
90.56819999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-7-hydroxy-1,10-dimethoxy-5,5,9-trimethyl-1H-naphtho[1,2-d]oxepine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    3.5173    4.9618    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    4.4778   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    3.2711   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.4093    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1608    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2495    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.9905    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.2943    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4132   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.7596   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.8084   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.6784   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.9019   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    3.7884   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -2.0588    2.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8859   -3.2045    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.6433    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.6013    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.2738    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.4678    4.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6930    3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.7724    4.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.6133    2.7387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -0.2808    2.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.1306    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    5.9577   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.3237    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    5.0629    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.7182    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.2432    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6328   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.3893   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    3.3533   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    4.7610   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    3.9329   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.8487    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -4.0168    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.6452    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -3.2525    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.8456    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.2909    3.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.6186    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.0911    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.2015    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.6198    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3  4  2  0
  4  5  1  0
  6  7  1  0
 13  3  1  0
  7 15  1  0
 11  9  2  0
  6 23  1  0
  5  6  2  0
 15 18  1  0
  7  8  2  0
 23 21  1  0
  8  9  1  0
 18 20  1  0
 21 20  1  0
 11 12  1  0
 23 24  1  0
 13 14  1  0
 21 22  2  0
 12 13  2  0
 18 19  2  0
  3  2  1  0
 15 16  1  6
 11  5  1  0
 15 17  1  0
  2  1  1  0
 24 25  1  0
  4 29  1  0
 12 32  1  0
  8 30  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 31  1  0
 23 42  1  6
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 25 43  1  0
 25 44  1  0
 25 45  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       3.517   4.962   0.204  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.816   4.478  -0.933  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.175   3.271  -0.825  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.260   2.409   0.279  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.574   1.161   0.353  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.620   0.250   1.478  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.914  -0.991   1.445  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.175  -1.294   0.287  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.113  -0.413  -0.787  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.631  -0.760  -1.888  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.798   0.808  -0.777  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.722   1.678  -1.885  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.398   2.902  -1.922  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.283   3.788  -3.130  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.971  -2.059   2.568  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.886  -3.204   2.075  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.430  -2.643   2.875  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.488  -1.601   3.938  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.217  -2.274   4.663  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.919  -0.468   4.401  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.411   0.693   3.916  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.042   1.772   4.377  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.402   0.613   2.739  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.502  -0.281   2.833  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.472   0.131   3.790  0.00  0.00           C+0
HETATM   26  H   UNK     0       3.900   5.958  -0.039  0.00  0.00           H+0
HETATM   27  H   UNK     0       4.376   4.324   0.436  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.852   5.063   1.068  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.893   2.718   1.099  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.347  -2.243   0.207  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.031  -1.633  -1.749  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.119   1.389  -2.746  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.623   3.353  -3.888  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.866   4.761  -2.848  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.266   3.933  -3.589  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.908  -2.849   1.899  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.946  -4.017   2.809  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.525  -3.645   1.139  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.823  -3.252   2.055  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.155  -1.846   3.077  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.405  -3.291   3.761  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.820   1.619   2.676  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.910   1.091   3.502  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.029   0.202   4.788  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.267  -0.620   3.815  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    3    1                                                       
CONECT    3    4   13    2                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4    6   11                                                  
CONECT    6    7   23    5                                                  
CONECT    7    6   15    8                                                  
CONECT    8    7    9   30                                                  
CONECT    9   10   11    8                                                  
CONECT   10    9   31                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   32                                                  
CONECT   13    3   14   12                                                  
CONECT   14   13   33   34   35                                             
CONECT   15    7   18   16   17                                             
CONECT   16   15   36   37   38                                             
CONECT   17   15   39   40   41                                             
CONECT   18   15   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   23   20   22                                                  
CONECT   22   21                                                            
CONECT   23    6   21   24   42                                             
CONECT   24   23   25                                                       
CONECT   25   24   43   44   45                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   14                                                            
CONECT   34   14                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   17                                                            
CONECT   42   23                                                            
CONECT   43   25                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    3.5173    4.9618    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    4.4778   -0.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    3.2711   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599    2.4093    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.1608    0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.2495    1.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9141   -0.9905    1.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -1.2943    0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1127   -0.4132   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -0.7596   -1.8880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.8084   -0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7224    1.6784   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.9019   -1.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2826    3.7884   -3.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -2.0588    2.5678 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8859   -3.2045    2.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301   -2.6433    2.8754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4884   -1.6013    3.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -2.2738    4.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9190   -0.4678    4.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.6930    3.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    1.7724    4.3768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4018    0.6133    2.7387 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5022   -0.2808    2.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4719    0.1306    3.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9002    5.9577   -0.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    4.3237    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8522    5.0629    1.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    2.7182    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -2.2432    0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0308   -1.6328   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1192    1.3893   -2.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    3.3533   -3.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    4.7610   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2658    3.9329   -3.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -2.8487    1.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -4.0168    2.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5253   -3.6452    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -3.2525    2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -1.8456    3.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.2909    3.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199    1.6186    2.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9096    1.0911    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290    0.2015    4.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2666   -0.6198    3.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3  4  2  0
  4  5  1  0
  6  7  1  0
 13  3  1  0
  7 15  1  0
 11  9  2  0
  6 23  1  0
  5  6  2  0
 15 18  1  0
  7  8  2  0
 23 21  1  0
  8  9  1  0
 18 20  1  0
 21 20  1  0
 11 12  1  0
 23 24  1  0
 13 14  1  0
 21 22  2  0
 12 13  2  0
 18 19  2  0
  3  2  1  0
 15 16  1  6
 11  5  1  0
 15 17  1  0
  2  1  1  0
 24 25  1  0
  4 29  1  0
 12 32  1  0
  8 30  1  0
 14 33  1  0
 14 34  1  0
 14 35  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 10 31  1  0
 23 42  1  6
 16 36  1  0
 16 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 25 43  1  0
 25 44  1  0
 25 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₆

Average Mass

344.3630 Da

Monoisotopic Mass

344.12599 Da

IUPAC Name

(1S)-7-hydroxy-1,10-dimethoxy-5,5,9-trimethyl-1H,2H,4H,5H-naphtho[1,2-d]oxepine-2,4-dione

Traditional Name

(1S)-7-hydroxy-1,10-dimethoxy-5,5,9-trimethyl-1H-naphtho[1,2-d]oxepine-2,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])=C(C(OC([H])([H])[H])=C([H])C2=C2C(=C1[H])C(C(=O)OC(=O)[C@@]2([H])OC([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H20O6/c1-9-6-10-11(7-14(9)23-4)15-12(8-13(10)20)19(2,3)18(22)25-17(21)16(15)24-5/h6-8,16,20H,1-5H3/t16-/m0/s1

InChI Key

RATGNXKNNDUBOM-INIZCTEOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Strophioblachia fimbricalyx	JEOL database	Seephonkai, P., et al, J. Nat. Prod. 76, 1358 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxepines. These are organic compounds containing a benzene ring fused to an oxepine ring (an unsaturated seven-membered heterocycle with one oxygen atom replacing a carbon atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Not Available

Direct Parent

Benzoxepines

Alternative Parents

Substituents

Benzoxepine
1-naphthol
Naphthalene
Anisole
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid anhydride
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen 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	3.76	ALOGPS
logP	3.45	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.06	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	90.57 m³·mol⁻¹	ChemAxon
Polarizability	35.7 Å³	ChemAxon
Number of Rings	3	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

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

71746810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Seephonkai, P., et al. (2013). Seephonkai, P., et al, J. Nat. Prod. 76, 1358 (2013). J. Nat. Prod..

Showing NP-Card for fimbricalyx anhydride B (NP0043559)

MOL for NP0043559 (fimbricalyx anhydride B)

3D MOL for NP0043559 (fimbricalyx anhydride B)

3D SDF for NP0043559 (fimbricalyx anhydride B)

3D-SDF for NP0043559 (fimbricalyx anhydride B)

PDB for NP0043559 (fimbricalyx anhydride B)

3D PDB for NP0043559 (fimbricalyx anhydride B)

SMILES for NP0043559 (fimbricalyx anhydride B)

INCHI for NP0043559 (fimbricalyx anhydride B)

Structure for NP0043559 (fimbricalyx anhydride B)

3D Structure for NP0043559 (fimbricalyx anhydride B)