NP-MRD: Showing NP-Card for 5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate (NP0311417)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-11 07:23:38 UTC

Updated at

2022-09-11 07:23:38 UTC

NP-MRD ID

NP0311417

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

Description

5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]Tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group. 5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate is found in Aspergillus foveolatus and Aspergillus striatus. 5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]Tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191518242D          

 39 43  0  0  0  0            999 V2000
    2.5572   -5.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -4.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -3.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -5.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -6.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -1.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    1.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END

     RDKit          3D

 59 63  0  0  0  0  0  0  0  0999 V2000
    4.2891    3.8721   -2.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    2.5203   -2.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    2.1075   -1.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1213    3.0790   -0.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0356    2.7111   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691    1.3917    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.0520    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    1.9837    1.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9308   -0.2181    1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -0.5839    1.8209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4837   -1.2453    2.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -2.4726    3.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5219   -3.5800    2.4643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -3.7009    1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -2.6702    1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7352   -2.9031    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2706   -1.7006    0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6580   -1.3530    0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4239   -2.2899   -0.2375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491   -0.0256    0.1202 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5284    0.2643   -0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    0.9906    0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6353    2.1862    0.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    0.6858    0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1186    1.6488    1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4043   -0.6610    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.2837    1.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4367    0.4633   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    0.7673   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.1866   -2.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -0.4758   -1.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    0.1884   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817   -0.1069   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4461    0.6142    0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098    1.4995    0.9310 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009   -1.0785   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610   -1.7519   -2.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -1.4463   -2.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -2.1382   -3.6250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027    4.0516   -3.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    4.4245   -2.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    4.2149   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    4.1267   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    3.4893    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.4358    2.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -0.5578    3.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -2.6839    4.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2753   -4.6289    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1861   -3.8711    0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9923    0.7434    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0207   -0.6606   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4642    1.0371   -1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6869   -1.3537   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1733   -0.5840   -0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    0.9704   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.4090    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502   -1.2917   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493   -2.5170   -3.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078   -1.9077   -3.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 33 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 26  1  0
 26 27  1  0
 26 24  1  0
 24 25  2  0
 24 22  1  0
 22 23  2  0
 22 20  1  0
 20 21  1  0
 20 18  1  0
 18 19  2  0
 29  3  1  0
 38 31  1  0
 27 10  1  0
 27 15  1  0
 18 17  1  0
  1 40  1  0
  1 41  1  0
  1 42  1  0
  4 43  1  0
  5 44  1  0
 28 54  1  0
 32 55  1  0
 34 56  1  0
 36 57  1  0
 37 58  1  0
 39 59  1  0
 10 45  1  1
 11 46  1  0
 12 47  1  0
 14 48  1  0
 16 49  1  0
 27 53  1  6
 21 50  1  0
 21 51  1  0
 21 52  1  0
M  END


  Mrv1533004191518242D          

 39 43  0  0  0  0            999 V2000
    2.5572   -5.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -4.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -3.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3242   -3.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382   -2.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -2.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -3.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -3.2749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -3.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7962   -4.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072   -5.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -6.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042   -6.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322   -5.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4462   -4.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4492   -3.2784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -1.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -1.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3302   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074   -0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0525    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.9497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548    1.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8895    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6212    0.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964    0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.8323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0506    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    1.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 22 31  1  0  0  0  0
 27 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 29 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0311417

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC1=CC(C=O)=CC=C1O)C(=O)OC1C=COC=C2C=C3N(C12)C(=O)C(=O)N(C)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3

> <INCHI_KEY>
APGIPIWYVRPJKL-UHFFFAOYSA-N

> <FORMULA>
C27H20N2O10

> <MOLECULAR_WEIGHT>
532.461

> <EXACT_MASS>
532.111794852

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
49.735601338456505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.3441109850000006

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.270731588112925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.722042207274138

> <JCHEM_POLAR_SURFACE_AREA>
148.98000000000002

> <JCHEM_REFRACTIVITY>
135.13839999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       4.773 -10.109   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.546  -8.777   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.779  -7.442   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.239  -7.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.472  -6.103   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.245  -4.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.785  -4.775   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.552  -6.110   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       7.092  -6.113   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.859  -7.448   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.086  -8.781   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.853 -10.116   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.081 -11.448   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.848 -12.783   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.393 -10.119   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.166  -8.787   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.399  -7.452   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      10.172  -6.120   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.477  -3.436   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.937  -3.433   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       3.250  -2.104   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.483  -0.769   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.947  -0.881   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.098   0.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.135   1.773   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.470   2.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.902   1.974   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.164   2.858   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.394   1.932   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.893   0.476   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       3.353   0.502   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.904  -0.686   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.403  -2.143   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.415  -0.392   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.426  -1.554   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       7.916   1.064   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       9.428   1.359   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.905   2.226   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.406   3.683   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18                                                  
CONECT   18   17                                                            
CONECT   19    6   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   22   27                                                  
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   29   39                                                  
CONECT   39   38                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   86    0
END

View in JSmol

Synonyms

Value	Source
5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0,]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid	Generator
5-Methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoic acid	Generator

Chemical Formula

C₂₇H₂₀N₂O₁₀

Average Mass

532.4610 Da

Monoisotopic Mass

532.11179 Da

IUPAC Name

5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

Traditional Name

5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC1=CC(C=O)=CC=C1O)C(=O)OC1C=COC=C2C=C3N(C12)C(=O)C(=O)N(C)C3=O

InChI Identifier

InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3

InChI Key

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Emericella foveolata	LOTUS Database	35616633
Emericella striata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylethers

Direct Parent

Diphenylethers

Alternative Parents

Substituents

Diphenylether
Diaryl ether
P-methoxybenzoic acid or derivatives
Alpha-amino acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Hydroxybenzaldehyde
Phenoxy compound
Dioxopiperazine
Anisole
Benzaldehyde
Methoxybenzene
Benzoyl
2,5-dioxopiperazine
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
N-alkylpiperazine
N-methylpiperazine
Phenol
Aryl-aldehyde
Carboxylic acid imide, n-substituted
1,4-diazinane
Piperazine
Dicarboximide
Carboxylic acid imide
Pyrroline
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Oxacycle
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Ether
Organic oxygen compound
Organic nitrogen compound
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxide
Organonitrogen 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	2.99	ALOGPS
logP	1.34	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	6.27	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	148.98 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.14 m³·mol⁻¹	ChemAxon
Polarizability	49.74 Å³	ChemAxon
Number of Rings	5	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

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

13888496

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate (NP0311417)

MOL for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D MOL for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D SDF for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D-SDF for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

PDB for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D PDB for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

SMILES for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

INCHI for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

Structure for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)

3D Structure for NP0311417 (5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.0²,⁷]tetradeca-7,9,12-trien-14-yl 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate)