NP-MRD: Showing NP-Card for Nocuolin A (NP0016280)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-01-06 01:18:03 UTC

Updated at

2021-07-15 17:22:15 UTC

NP-MRD ID

NP0016280

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocuolin A

Provided By

NPAtlas

Description

Nocuolin A is found in Nostoc sp. CCAP 1453/38. Nocuolin A was first documented in 2017 (PMID: 28253280). Based on a literature review very few articles have been published on Nocuolin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117273D          

 51 51  0  0  0  0            999 V2000
    4.5431   -3.1405   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8561   -0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5566   -0.8558    0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2367   -0.4577    0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5957    0.5489    0.9668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2820    1.0047    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    2.2330    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.5294   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    3.7185    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    4.5434    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    4.0386   -0.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8064    5.3642    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0792    5.6136   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.6896   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3681   -0.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7975   -0.4613   -1.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674   -1.9194   -1.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7455   -2.7231   -1.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6896   -2.3582   -0.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0654   -2.6465    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0115    0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -3.3431    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -4.0226   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -3.1409   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3747   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -2.1072    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.0618    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.2862    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0502   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.3628   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4389    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.1048    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.2639    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    4.0511   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    6.1711   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    5.3680    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    5.4139   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.0659   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.1428   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.2034   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.1263   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.1893   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.5366   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -3.8120   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.3273   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -3.0010   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.7622    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -3.4242    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -3.0391    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.0194    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.0873    1.1049 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 15 21  1  0  0  0  0
 21  6  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  6  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    4.5431   -3.1405   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8561   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.8558    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.4577    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.5489    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.0047    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    2.2330    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.5294   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    3.7185    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    4.5434    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    4.0386   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    5.3642    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    5.6136   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.6896   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3681   -0.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7975   -0.4613   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -1.9194   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.7231   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -2.3582   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.6465    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0115    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.3431    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -4.0226   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -3.1409   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3747   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -2.1072    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.0618    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.2862    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0502   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.3628   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4389    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.1048    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.2639    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    4.0511   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    6.1711   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    5.3680    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    5.4139   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.0659   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.1428   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.2034   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.1263   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.1893   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.5366   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -3.8120   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.3273   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -3.0010   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.7622    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -3.4242    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -3.0391    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.0194    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.0873    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  6
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END


  Mrv1652306242117273D          

 51 51  0  0  0  0            999 V2000
    4.5431   -3.1405   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8561   -0.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5566   -0.8558    0.6049 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2367   -0.4577    0.0245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5957    0.5489    0.9668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2820    1.0047    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    2.2330    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.5294   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    3.7185    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    4.5434    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    4.0386   -0.3478 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8064    5.3642    0.1928 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0792    5.6136   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.6896   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3681   -0.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7975   -0.4613   -1.0951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4674   -1.9194   -1.0162 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7455   -2.7231   -1.1615 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6896   -2.3582   -0.0592 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0654   -2.6465    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0115    0.2746 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7944   -3.3431    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -4.0226   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -3.1409   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3747   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -2.1072    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.0618    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.2862    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0502   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.3628   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4389    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.1048    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.2639    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    4.0511   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    6.1711   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    5.3680    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    5.4139   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.0659   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.1428   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.2034   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.1263   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.1893   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.5366   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -3.8120   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.3273   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -3.0010   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.7622    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -3.4242    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -3.0391    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.0194    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.0873    1.1049 H   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 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
 15 21  1  0  0  0  0
 21  6  1  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 15 38  1  6  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016280

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C([H])([H])C(=O)N1O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=N1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3/t15-/m1/s1

> <INCHI_KEY>
MPGIDXBHXRMMSY-UHFFFAOYSA-N

> <FORMULA>
C16H30N2O3

> <MOLECULAR_WEIGHT>
298.427

> <EXACT_MASS>
298.225642834

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
34.99703081608261

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(6R)-4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl]-3-hydroxypropan-1-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.5694226543333345

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.551428584401346

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.719164629567604

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13668640988542868

> <JCHEM_POLAR_SURFACE_AREA>
62.13000000000001

> <JCHEM_REFRACTIVITY>
83.0823

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(6R)-4,6-dipentyl-5,6-dihydro-1,2,3-oxadiazin-2-yl]-3-hydroxypropan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 51  0  0  0  0  0  0  0  0999 V2000
    4.5431   -3.1405   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8561   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.8558    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.4577    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.5489    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.0047    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    2.2330    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.5294   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    3.7185    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    4.5434    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    4.0386   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    5.3642    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    5.6136   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.6896   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3681   -0.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7975   -0.4613   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -1.9194   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.7231   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -2.3582   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.6465    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0115    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.3431    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -4.0226   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -3.1409   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3747   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -2.1072    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.0618    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.2862    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0502   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.3628   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4389    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.1048    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.2639    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    4.0511   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    6.1711   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    5.3680    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    5.4139   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.0659   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.1428   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.2034   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.1263   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.1893   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.5366   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -3.8120   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.3273   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -3.0010   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.7622    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -3.4242    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -3.0391    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.0194    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.0873    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  6
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  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       4.543  -3.140  -0.440  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.298  -1.856  -0.241  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.557  -0.856   0.605  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.237  -0.458   0.025  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.596   0.549   0.967  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.282   1.005   0.477  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.012   2.233   0.212  0.00  0.00           N+0
HETATM    8  N   UNK     0      -0.273   2.529  -0.246  0.00  0.00           N+0
HETATM    9  C   UNK     0      -0.954   3.719   0.134  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.403   4.543   0.902  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.320   4.039  -0.348  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.806   5.364   0.193  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.079   5.614  -0.283  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.896   1.690  -1.068  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.529   0.368  -0.989  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.798  -0.461  -1.095  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.467  -1.919  -1.016  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.745  -2.723  -1.161  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.690  -2.358  -0.059  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.065  -2.647   1.289  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.197   0.012   0.275  0.00  0.00           C+0
HETATM   22  H   UNK     0       3.794  -3.343   0.330  0.00  0.00           H+0
HETATM   23  H   UNK     0       5.247  -4.023  -0.430  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.066  -3.141  -1.438  0.00  0.00           H+0
HETATM   25  H   UNK     0       5.594  -1.375  -1.201  0.00  0.00           H+0
HETATM   26  H   UNK     0       6.236  -2.107   0.294  0.00  0.00           H+0
HETATM   27  H   UNK     0       5.200   0.062   0.636  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.386  -1.286   1.597  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.303  -0.050  -0.993  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.604  -1.363  -0.024  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.260   1.439   1.056  0.00  0.00           H+0
HETATM   32  H   UNK     0       2.539   0.105   1.974  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.039   3.264   0.040  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.407   4.051  -1.431  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.133   6.171  -0.156  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.839   5.368   1.299  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.211   5.414  -1.227  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.132   0.066  -1.846  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.431  -0.143  -0.228  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.344  -0.203  -2.018  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.021  -2.126  -0.008  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.707  -2.189  -1.760  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.152  -2.537  -2.156  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.475  -3.812  -1.097  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.041  -1.327  -0.185  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.613  -3.001  -0.180  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.584  -1.762   1.718  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.299  -3.424   1.172  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.828  -3.039   1.976  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.609  -1.019   0.192  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.541   0.087   1.105  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    1    3   25   26                                             
CONECT    3    2    4   27   28                                             
CONECT    4    3    5   29   30                                             
CONECT    5    4    6   31   32                                             
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   33   34                                             
CONECT   12   11   13   35   36                                             
CONECT   13   12   37                                                       
CONECT   14    8   15                                                       
CONECT   15   14   16   21   38                                             
CONECT   16   15   17   39   40                                             
CONECT   17   16   18   41   42                                             
CONECT   18   17   19   43   44                                             
CONECT   19   18   20   45   46                                             
CONECT   20   19   47   48   49                                             
CONECT   21   15    6   50   51                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33   11                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   16                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  102    0
END

RDKit          3D

51 51  0  0  0  0  0  0  0  0999 V2000
    4.5431   -3.1405   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2976   -1.8561   -0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5566   -0.8558    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.4577    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.5489    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    1.0047    0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    2.2330    0.2123 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    2.5294   -0.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540    3.7185    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4028    4.5434    0.9024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3203    4.0386   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    5.3642    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792    5.6136   -0.2831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    1.6896   -1.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5293    0.3681   -0.9888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7975   -0.4613   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674   -1.9194   -1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455   -2.7231   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -2.3582   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -2.6465    1.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1968    0.0115    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.3431    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -4.0226   -0.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0656   -3.1409   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5941   -1.3747   -1.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2364   -2.1072    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997    0.0618    0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862   -1.2862    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028   -0.0502   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -1.3628   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.4389    1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394    0.1048    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.2639    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    4.0511   -1.4314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330    6.1711   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393    5.3680    1.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2109    5.4139   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    0.0659   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306   -0.1428   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3443   -0.2034   -2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0206   -2.1263   -0.0075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.1893   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1516   -2.5366   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747   -3.8120   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0414   -1.3273   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6131   -3.0010   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.7622    1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2987   -3.4242    1.1722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276   -3.0391    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.0194    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413    0.0873    1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 21  1  0
 21  6  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
 11 33  1  0
 11 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  6
 16 39  1  0
 16 40  1  0
 17 41  1  0
 17 42  1  0
 18 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₆H₃₀N₂O₃

Average Mass

298.4270 Da

Monoisotopic Mass

298.22564 Da

IUPAC Name

1-[(6R)-4,6-dipentyl-5,6-dihydro-2H-1,2,3-oxadiazin-2-yl]-3-hydroxypropan-1-one

Traditional Name

1-[(6R)-4,6-dipentyl-5,6-dihydro-1,2,3-oxadiazin-2-yl]-3-hydroxypropan-1-one

CAS Registry Number

Not Available

SMILES

CCCCCC1CC(CCCCC)=NN(O1)C(=O)CCO

InChI Identifier

InChI=1S/C16H30N2O3/c1-3-5-7-9-14-13-15(10-8-6-4-2)21-18(17-14)16(20)11-12-19/h15,19H,3-13H2,1-2H3

InChI Key

MPGIDXBHXRMMSY-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
Nostoc sp. CCAP 1453/38	NPAtlas	28253280

Chemical Taxonomy

Classification

Not classified

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	3.16	ALOGPS
logP	3.57	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	15.72	ChemAxon
pKa (Strongest Basic)	-0.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.13 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	83.08 m³·mol⁻¹	ChemAxon
Polarizability	35 Å³	ChemAxon
Number of Rings	1	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

NPA027423

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

111054822

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129017397

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Voracova K, Hajek J, Mares J, Urajova P, Kuzma M, Cheel J, Villunger A, Kapuscik A, Bally M, Novak P, Kabelac M, Krumschnabel G, Lukes M, Voloshko L, Kopecky J, Hrouzek P: The cyanobacterial metabolite nocuolin a is a natural oxadiazine that triggers apoptosis in human cancer cells. PLoS One. 2017 Mar 2;12(3):e0172850. doi: 10.1371/journal.pone.0172850. eCollection 2017. [PubMed:28253280 ]

Showing NP-Card for Nocuolin A (NP0016280)

MOL for NP0016280 (Nocuolin A)

3D MOL for NP0016280 (Nocuolin A)

3D SDF for NP0016280 (Nocuolin A)

3D-SDF for NP0016280 (Nocuolin A)

PDB for NP0016280 (Nocuolin A)

3D PDB for NP0016280 (Nocuolin A)

SMILES for NP0016280 (Nocuolin A)

INCHI for NP0016280 (Nocuolin A)

Structure for NP0016280 (Nocuolin A)

3D Structure for NP0016280 (Nocuolin A)